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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 04:57:24 2023
Arch:   x86_64
Pid:    83618
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.39 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      Au     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Au                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Au             Pd       
                PAu    Pd       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     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 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 Au     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 04:59:15  -144.411940
iter:   2 04:59:53  -134.071326  -1.32  -1.20
iter:   3 05:00:30  -127.664574  -1.44  -1.27
iter:   4 05:01:02  -120.311201  -0.72  -1.33
iter:   5 05:01:36  -128.050268  -1.37  -1.62
iter:   6 05:02:15  -114.687167  -1.88  -1.59
iter:   7 05:02:50  -112.744627  -2.11  -1.83
iter:   8 05:03:28  -112.215409  -2.26  -1.90
iter:   9 05:04:06  -111.960318  -2.48  -2.00
iter:  10 05:04:43  -111.721795  -2.97  -2.08
iter:  11 05:05:21  -111.522791  -2.88  -2.15
iter:  12 05:05:58  -111.495712c -2.97  -2.31
iter:  13 05:06:36  -111.441592c -3.30  -2.40
iter:  14 05:07:14  -111.425275c -3.95  -2.54
iter:  15 05:07:51  -111.430075c -3.69  -2.60
iter:  16 05:08:29  -111.401618c -3.81  -2.64
iter:  17 05:09:06  -111.395741c -4.08  -2.75
iter:  18 05:09:44  -111.392054c -4.50  -2.79
iter:  19 05:10:21  -111.386931c -4.31  -2.84
iter:  20 05:10:58  -111.388720c -4.73  -2.93
iter:  21 05:11:35  -111.386358c -4.70  -3.00
iter:  22 05:12:12  -111.388416c -4.84  -3.10
iter:  23 05:12:48  -111.385037c -4.94  -3.25
iter:  24 05:13:26  -111.384504c -5.72  -3.43
iter:  25 05:14:04  -111.384472c -5.01  -3.57
iter:  26 05:14:41  -111.384081c -5.87  -3.82
iter:  27 05:15:18  -111.384300c -6.37  -3.87
iter:  28 05:15:56  -111.384211c -6.50  -3.97
iter:  29 05:16:32  -111.384437c -6.61  -4.01c
iter:  30 05:17:10  -111.384310c -7.08  -4.08c
iter:  31 05:17:46  -111.384387c -6.76  -4.09c
iter:  32 05:18:22  -111.384532c -6.81  -4.21c
iter:  33 05:18:58  -111.384416c -7.39  -4.36c
iter:  34 05:19:35  -111.384440c -7.14  -4.43c
iter:  35 05:20:11  -111.384421c -7.52c -4.69c

Converged after 35 iterations.

Dipole moment: (1.733208, 0.917587, -0.114446) |e|*Ang

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

Kinetic:       -179.530996
Potential:      +19.266519
External:        +0.000000
XC:             +52.530181
Entropy (-ST):   -2.113727
Local:           -2.593261
--------------------------
Free energy:   -112.441285
Extrapolated:  -111.384421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43230    1.45919
  0   288     -0.39653    1.30716
  0   289     -0.36986    1.18200
  0   290     -0.36398    1.15345

  1   287     -0.40697    1.35365
  1   288     -0.39290    1.29065
  1   289     -0.38502    1.25414
  1   290     -0.36041    1.13594


Fermi level: -0.33305

No gap

Forces in eV/Ang:
  0 Au    0.18459   -0.10312   -0.00103
  1 Pd    0.28949   -0.00138    0.29202
  2 Pd   -0.21532    0.21129   -0.01298
  3 Pd   -0.19381    0.11104    0.04720
  4 Au    0.08441    0.19290   -0.58969
  5 Au   -0.23483   -0.00842   -0.73476
  6 Pd    0.10224   -0.00151   -0.30612
  7 Pd    0.16327   -0.11589    0.02544
  8 Pd   -0.03180    0.15374   -0.01569
  9 Pd   -0.07500   -0.08054   -0.11882
 10 Pd   -0.04719    0.12815    0.37784
 11 Au   -0.00118    0.00542    0.03587
 12 Au   -0.16807   -0.25153    0.00243
 13 Pd    0.07470    0.08164   -0.14663
 14 Pd    0.01857    0.08210    0.15638
 15 Pd    0.02527   -0.10331    0.02870
 16 Pd    0.09766    0.40766    0.05401
 17 Pd   -0.11823   -0.26643    0.22298
 18 Pd    0.24806    0.26729    0.27431
 19 Pd    0.10078   -0.19101    0.51982
 20 Pd   -0.01471    0.03375    0.05677
 21 Pd    0.01412   -0.06831   -0.08915
 22 Pd   -0.20133    0.19034    0.08194
 23 Pd    0.00133    0.16822   -0.25830
 24 Pd    0.06433   -0.10788    0.29699
 25 Pd    0.16013   -0.02869    0.15857
 26 Pd   -0.26400   -0.01515   -0.13512
 27 Pd    0.04965   -0.28359   -0.20302
 28 Pd    0.03344    0.01444   -0.08132
 29 Pd   -0.23406   -0.10879   -0.04106
 30 Pd   -0.01501   -0.01363   -0.14092
 31 Pd    0.00621    0.00005   -0.06185
 32 Au    0.30165    0.06717   -0.18991
 33 Au   -0.32835   -0.03258    0.13368
 34 Au    0.05834   -0.07615    0.12618
 35 Pd    0.33039   -0.00295    0.39556
 36 Pd   -0.06132   -0.16296    0.02240
 37 Pd   -0.20636   -0.16192   -0.22831
 38 Au    0.00218    0.07197    0.04597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.298108   -0.010312   10.068911    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103431    2.198074   10.098216    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565868    4.051184   10.886941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773186    1.842948   10.892959    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.288089    3.682976   11.648495    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461334    1.464633   11.633989    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982122    3.297167   12.496077    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193392    1.087517   12.529233    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686804    2.946323   13.344346    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887651    0.724684   13.334033    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377514    2.577395   14.202924    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587282    0.366911   14.168727    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057675    2.173059   14.984609    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287119    0.008164   14.969702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794425    1.840054   15.819229    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589927    4.019724   15.806460    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494582    1.506241   16.628216    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267826    3.637044   16.645113    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201871    1.125835   17.469472    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981976    3.278217   17.494023    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893680    0.736112   18.266944    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691396    2.924118   18.252351    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567267    0.385403   19.088686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382366    2.581403   19.054661    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875747    4.385636   10.098713    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680160    6.591767   10.084871    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355833    6.226752   10.874727    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.079447    5.833540   11.687162    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770074    5.496974   12.518558    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.461410    5.118282   13.341809    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175564    4.761429   14.151048    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664768    6.594641   14.978180    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.899479    4.403141   14.965374    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.349397    6.225010   15.816959    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.080315    5.854284   16.635434    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799769    5.495235   17.481597    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478685    5.112866   18.263507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156429    4.746600   19.057660    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.972116    6.968202   19.085089    ( 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 05:21:07  -116.360553  -1.46
iter:   2 05:21:45  -118.881818  -1.67  -1.88
iter:   3 05:22:22  -117.181299  -1.89  -1.83
iter:   4 05:22:58  -112.004839  -2.58  -1.88
iter:   5 05:23:36  -111.797279  -2.87  -2.42
iter:   6 05:24:13  -111.667592  -3.38  -2.47
iter:   7 05:24:48  -111.649547c -3.43  -2.69
iter:   8 05:25:22  -111.643959c -3.77  -2.82
iter:   9 05:26:00  -111.625932c -4.34  -2.85
iter:  10 05:26:37  -111.622443c -4.78  -3.05
iter:  11 05:27:12  -111.620267c -4.47  -3.13
iter:  12 05:27:47  -111.620927c -4.77  -3.33
iter:  13 05:28:23  -111.620334c -5.39  -3.41
iter:  14 05:29:00  -111.622975c -5.35  -3.50
iter:  15 05:29:37  -111.619605c -5.39  -3.41
iter:  16 05:30:16  -111.619791c -5.40  -3.59
iter:  17 05:30:54  -111.619465c -5.85  -3.76
iter:  18 05:31:31  -111.619378c -6.15  -3.84
iter:  19 05:32:08  -111.619258c -6.18  -3.93
iter:  20 05:32:45  -111.619073c -6.51  -4.07c
iter:  21 05:33:21  -111.619306c -6.79  -4.03c
iter:  22 05:33:59  -111.619197c -6.91  -4.15c
iter:  23 05:34:35  -111.619337c -6.61  -4.26c
iter:  24 05:35:13  -111.619296c -7.16  -4.42c
iter:  25 05:35:50  -111.619312c -7.32  -4.49c
iter:  26 05:36:29  -111.619317c -7.20  -4.56c
iter:  27 05:37:05  -111.619231c -7.49c -4.68c

Converged after 27 iterations.

Dipole moment: (0.839282, 0.480242, -0.061160) |e|*Ang

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

Kinetic:       -186.809861
Potential:      +25.541049
External:        +0.000000
XC:             +53.309460
Entropy (-ST):   -2.110193
Local:           -2.604783
--------------------------
Free energy:   -112.674328
Extrapolated:  -111.619231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43955    1.46910
  0   288     -0.39842    1.29428
  0   289     -0.37546    1.18624
  0   290     -0.36313    1.12615

  1   287     -0.40590    1.32806
  1   288     -0.39279    1.26838
  1   289     -0.37971    1.20666
  1   290     -0.36463    1.13353


Fermi level: -0.33777

No gap

Forces in eV/Ang:
  0 Au    0.20198   -0.08016    0.00098
  1 Pd    0.14991   -0.07380    0.08472
  2 Pd   -0.07215    0.06253   -0.04719
  3 Pd   -0.02638    0.01684   -0.00508
  4 Au   -0.12455   -0.05945   -0.26454
  5 Au   -0.03265    0.02243   -0.28741
  6 Pd   -0.03171   -0.01610    0.10439
  7 Pd   -0.16473    0.05722   -0.03387
  8 Pd    0.07209   -0.10332   -0.05549
  9 Pd    0.05466    0.03141    0.04571
 10 Pd   -0.03691    0.04650   -0.18293
 11 Au    0.02518    0.03001   -0.09637
 12 Au    0.11559    0.13740    0.03510
 13 Pd   -0.08270   -0.05119    0.01623
 14 Pd   -0.06620    0.03288    0.00437
 15 Pd   -0.04022    0.01700    0.02042
 16 Pd    0.01373   -0.12189    0.05201
 17 Pd    0.12385    0.05141   -0.02524
 18 Pd    0.12936   -0.01369    0.20285
 19 Pd    0.09456    0.02131    0.19588
 20 Pd   -0.01611   -0.00484    0.12269
 21 Pd   -0.02376   -0.02893    0.03441
 22 Pd   -0.05765    0.07947    0.01176
 23 Pd   -0.03218    0.02432   -0.00006
 24 Pd    0.07098   -0.01927    0.03833
 25 Pd    0.06202   -0.03571   -0.00758
 26 Pd   -0.08501    0.04781   -0.05899
 27 Pd   -0.06858    0.03756   -0.13273
 28 Pd   -0.03259    0.05434   -0.01445
 29 Pd    0.01286   -0.05372   -0.04103
 30 Pd    0.00818   -0.04083   -0.01068
 31 Pd   -0.03022    0.01779    0.03358
 32 Au   -0.10019   -0.02068    0.10453
 33 Au    0.06458   -0.02405    0.03560
 34 Au    0.06560   -0.01994   -0.08317
 35 Pd    0.09635    0.00018    0.19149
 36 Pd   -0.03251   -0.04139    0.07186
 37 Pd   -0.12908   -0.03867   -0.11100
 38 Au   -0.07291    0.05122   -0.00271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.326242   -0.022193   10.069001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127970    2.189379   10.115164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552235    4.063591   10.881091    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765441    1.847588   10.893495    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275496    3.680625   11.603303    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.451870    1.467064   11.582633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980852    3.295241   12.500988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177973    1.091453   12.525867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694502    2.937883   13.337457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892268    0.726438   13.336548    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372050    2.585926   14.190516    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590209    0.370564   14.158276    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067210    2.183152   14.988787    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279205    0.004114   14.968091    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787100    1.845882   15.823492    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585814    4.019242   15.809545    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498536    1.501712   16.635616    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279526    3.636688   16.647499    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223003    1.130640   17.499859    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995491    3.276137   17.529482    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891436    0.736354   18.282705    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688947    2.919084   18.254251    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555671    0.399296   19.092031    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378622    2.588292   19.048459    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885620    4.380787   10.110334    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691279    6.586887   10.087784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339524    6.232001   10.864563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072588    5.831146   11.666715    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767051    5.503697   12.514911    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.457305    5.109368   13.336008    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176165    4.756310   14.146415    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661370    6.596731   14.980638    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.894954    4.402325   14.973088    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.349102    6.221405   15.824344    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089413    5.850118   16.628700    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.819002    5.495186   17.513560    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473399    5.104100   18.272479    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136329    4.738178   19.039156    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963611    6.975940   19.085873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:38:01  -113.661632  -1.95
iter:   2 05:38:38  -112.929705  -2.01  -2.05
iter:   3 05:39:15  -112.900381  -2.71  -2.27
iter:   4 05:39:52  -111.810467  -3.23  -2.15
iter:   5 05:40:30  -111.723378  -4.06  -2.66
iter:   6 05:41:08  -111.713722c -3.93  -2.91
iter:   7 05:41:44  -111.708463c -4.37  -2.98
iter:   8 05:42:21  -111.702152c -4.36  -3.11
iter:   9 05:42:58  -111.701972c -4.83  -3.28
iter:  10 05:43:34  -111.703102c -5.16  -3.38
iter:  11 05:44:11  -111.700918c -4.97  -3.27
iter:  12 05:44:48  -111.700616c -5.41  -3.64
iter:  13 05:45:26  -111.700674c -5.72  -3.72
iter:  14 05:46:04  -111.700220c -5.96  -3.84
iter:  15 05:46:41  -111.700081c -5.86  -4.00
iter:  16 05:47:18  -111.700752c -6.34  -4.20c
iter:  17 05:47:55  -111.700088c -6.70  -3.95
iter:  18 05:48:33  -111.700119c -6.99  -4.30c
iter:  19 05:49:10  -111.700168c -6.88  -4.39c
iter:  20 05:49:48  -111.700179c -7.18  -4.56c
iter:  21 05:50:24  -111.700167c -7.46c -4.69c

Converged after 21 iterations.

Dipole moment: (0.499168, 0.856395, -0.103857) |e|*Ang

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

Kinetic:       -189.703049
Potential:      +27.855523
External:        +0.000000
XC:             +53.797075
Entropy (-ST):   -2.101063
Local:           -2.599184
--------------------------
Free energy:   -112.750699
Extrapolated:  -111.700167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44590    1.47343
  0   288     -0.40437    1.29754
  0   289     -0.38513    1.20754
  0   290     -0.36342    1.10169

  1   287     -0.40899    1.31843
  1   288     -0.39720    1.26454
  1   289     -0.37968    1.18136
  1   290     -0.36829    1.12575


Fermi level: -0.34301

No gap

Forces in eV/Ang:
  0 Au    0.15789   -0.05565   -0.03572
  1 Pd    0.05798   -0.06569    0.00650
  2 Pd   -0.00657   -0.00696   -0.03837
  3 Pd    0.04449   -0.01217   -0.00185
  4 Au   -0.06343   -0.02534   -0.12957
  5 Au    0.00254   -0.02586   -0.17193
  6 Pd   -0.07080    0.03629    0.13058
  7 Pd   -0.12430    0.07239    0.03684
  8 Pd    0.00838   -0.03288   -0.02257
  9 Pd   -0.01408    0.02573    0.06306
 10 Pd    0.03010   -0.01629   -0.13060
 11 Au    0.02205   -0.01318   -0.06564
 12 Au   -0.02928    0.00680    0.06267
 13 Pd   -0.00782    0.04635    0.01616
 14 Pd    0.01364   -0.04071    0.01139
 15 Pd   -0.00631    0.00026    0.00700
 16 Pd    0.02927   -0.09300   -0.03184
 17 Pd    0.05590   -0.00995   -0.11761
 18 Pd    0.04620   -0.02360    0.05679
 19 Pd    0.05250    0.07314    0.10221
 20 Pd    0.02826   -0.03356    0.08798
 21 Pd   -0.00175   -0.01694    0.04528
 22 Pd    0.01302   -0.00965    0.00538
 23 Pd   -0.04152   -0.03466    0.03980
 24 Pd    0.01950   -0.00481   -0.01710
 25 Pd    0.00610    0.00701   -0.01343
 26 Pd    0.02047    0.03964   -0.01704
 27 Pd   -0.10732    0.03683   -0.05961
 28 Pd   -0.06126    0.03890    0.07727
 29 Pd    0.05864    0.02213   -0.01467
 30 Pd   -0.05513   -0.00825   -0.09854
 31 Pd   -0.03324    0.00398    0.05535
 32 Au    0.00805    0.00522    0.08161
 33 Au    0.05387    0.00516   -0.02766
 34 Au    0.07582    0.03179    0.01124
 35 Pd   -0.02231    0.00637    0.09114
 36 Pd    0.00378    0.00854    0.03461
 37 Pd   -0.04873    0.05625   -0.03827
 38 Au   -0.11400    0.00570   -0.01319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.369802   -0.039165   10.063007    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.154741    2.174030   10.129589    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540744    4.072133   10.871538    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765808    1.849722   10.894260    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260099    3.678531   11.549181    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.443618    1.463750   11.515856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970061    3.300390   12.520119    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152294    1.103581   12.530869    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699132    2.930864   13.330011    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890861    0.730244   13.346357    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373636    2.589564   14.168950    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595337    0.370224   14.142718    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064043    2.184899   15.001437    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275303    0.011353   14.967497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786135    1.843290   15.830195    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583173    4.017268   15.812728    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507088    1.490852   16.634801    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292633    3.630242   16.632690    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245408    1.133623   17.529029    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012690    3.284153   17.573023    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894847    0.731397   18.306224    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687697    2.912587   18.261274    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548720    0.407749   19.095989    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369814    2.588722   19.047677    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894847    4.375743   10.118261    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700509    6.585187   10.089680    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330440    6.240988   10.854388    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052000    5.831291   11.643161    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755823    5.513792   12.524747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.461143    5.106859   13.329988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166908    4.752179   14.125108    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654212    6.598425   14.990103    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.899299    4.403965   14.987343    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.352373    6.219949   15.825601    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.107651    5.852125   16.629475    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.830350    5.496184   17.551382    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470392    5.098440   18.283089    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.114722    4.740744   19.019714    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.940274    6.981927   19.084827    ( 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 05:51:22  -113.586765  -1.88
iter:   2 05:51:58  -112.710470  -2.04  -2.05
iter:   3 05:52:34  -112.058671  -2.93  -2.29
iter:   4 05:53:11  -111.843203  -3.50  -2.43
iter:   5 05:53:48  -111.779131c -3.92  -2.65
iter:   6 05:54:25  -111.766248c -4.09  -2.91
iter:   7 05:55:02  -111.761508c -4.36  -3.05
iter:   8 05:55:39  -111.760080c -4.60  -3.17
iter:   9 05:56:17  -111.758735c -4.77  -3.28
iter:  10 05:56:54  -111.759666c -4.86  -3.32
iter:  11 05:57:32  -111.758052c -5.38  -3.53
iter:  12 05:58:11  -111.757785c -5.64  -3.52
iter:  13 05:58:48  -111.757735c -5.64  -3.73
iter:  14 05:59:26  -111.757557c -5.83  -3.91
iter:  15 06:00:04  -111.757647c -6.13  -4.05c
iter:  16 06:00:42  -111.757353c -6.39  -4.13c
iter:  17 06:01:19  -111.757520c -6.71  -4.24c
iter:  18 06:01:55  -111.757390c -7.01  -4.29c
iter:  19 06:02:33  -111.757377c -6.90  -4.36c
iter:  20 06:03:10  -111.757453c -7.15  -4.51c
iter:  21 06:03:46  -111.757471c -7.39  -4.71c
iter:  22 06:04:23  -111.757516c -7.62c -4.81c

Converged after 22 iterations.

Dipole moment: (0.897643, 1.185782, -0.140327) |e|*Ang

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

Kinetic:       -193.637374
Potential:      +31.066787
External:        +0.000000
XC:             +54.446984
Entropy (-ST):   -2.085589
Local:           -2.591119
--------------------------
Free energy:   -112.800310
Extrapolated:  -111.757516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45855    1.48104
  0   288     -0.41865    1.31388
  0   289     -0.40119    1.23318
  0   290     -0.36981    1.08045

  1   287     -0.41707    1.30675
  1   288     -0.40692    1.26006
  1   289     -0.38438    1.15229
  1   290     -0.37607    1.11146


Fermi level: -0.35368

No gap

Forces in eV/Ang:
  0 Au    0.05401   -0.01823   -0.05010
  1 Pd   -0.01876   -0.01141   -0.02765
  2 Pd    0.03127   -0.02277   -0.00226
  3 Pd    0.04157   -0.00421    0.01927
  4 Au   -0.00644   -0.02532   -0.03791
  5 Au    0.06282   -0.04346   -0.05701
  6 Pd   -0.04759    0.03783    0.04717
  7 Pd   -0.04518    0.03409   -0.00336
  8 Pd   -0.01300    0.02113   -0.00300
  9 Pd   -0.06213    0.01769    0.03627
 10 Pd   -0.02090   -0.02862   -0.09049
 11 Au    0.00782    0.02785   -0.04044
 12 Au    0.02116    0.00331    0.06832
 13 Pd   -0.01385   -0.01184    0.02489
 14 Pd    0.02565   -0.04663    0.01815
 15 Pd    0.04898   -0.01517    0.00517
 16 Pd    0.01381   -0.01953   -0.06085
 17 Pd   -0.02167    0.01147   -0.06319
 18 Pd   -0.01239    0.01117   -0.01016
 19 Pd   -0.00705    0.04871   -0.00183
 20 Pd    0.04821   -0.02891    0.03877
 21 Pd    0.03703   -0.00330    0.03840
 22 Pd    0.01920   -0.06393   -0.00898
 23 Pd   -0.01655   -0.01848    0.01473
 24 Pd   -0.03583   -0.01894    0.00011
 25 Pd    0.00054    0.01862    0.04210
 26 Pd    0.04498    0.01306   -0.00287
 27 Pd   -0.03609    0.02842   -0.03172
 28 Pd   -0.04371    0.00945    0.04840
 29 Pd    0.00268    0.04697   -0.01727
 30 Pd    0.00368    0.03483   -0.03744
 31 Pd    0.02421   -0.01370    0.08548
 32 Au   -0.01962   -0.02818    0.06134
 33 Au    0.04963   -0.01261   -0.02401
 34 Au   -0.00170   -0.00213   -0.04119
 35 Pd   -0.06365    0.00606    0.02276
 36 Pd    0.03014    0.01942   -0.02287
 37 Pd   -0.00482    0.06109    0.02779
 38 Au   -0.07615   -0.01048    0.05199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.392512   -0.047891   10.054802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163438    2.167484   10.132984    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539335    4.073780   10.868006    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769612    1.850787   10.897309    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253964    3.675002   11.521997    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.447795    1.457408   11.481560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961233    3.306450   12.530660    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138328    1.111253   12.531221    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699516    2.931362   13.326723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882526    0.733502   13.353541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370203    2.588339   14.151135    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598061    0.374466   14.132085    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066902    2.186296   15.014349    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271602    0.011217   14.969910    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788350    1.837548   15.835502    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588636    4.014272   15.814765    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511983    1.486491   16.627694    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294155    3.629152   16.621793    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253244    1.137598   17.540278    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018291    3.291621   17.590569    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901791    0.726462   18.319702    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692086    2.909561   18.268096    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547134    0.403957   19.096546    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364900    2.588003   19.047560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893953    4.370830   10.123063    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705083    6.586455   10.096868    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330879    6.245644   10.849511    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041324    5.833714   11.629367    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746888    5.518561   12.532804    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.460920    5.110852   13.325182    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165199    4.755072   14.113672    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655271    6.597295   15.004060    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.898192    4.400693   14.999483    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.358553    6.217233   15.824274    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.113404    5.851409   16.623588    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.828629    5.497225   17.569868    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472713    5.097764   18.283983    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.105068    4.747738   19.015140    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.923096    6.983385   19.091889    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:05:21  -112.129125  -2.46
iter:   2 06:05:55  -112.027828  -2.72  -2.41
iter:   3 06:06:29  -111.906323c -3.44  -2.55
iter:   4 06:07:02  -111.790051c -4.03  -2.63
iter:   5 06:07:35  -111.781694c -4.57  -3.04
iter:   6 06:08:09  -111.778416c -4.67  -3.22
iter:   7 06:08:43  -111.776835c -4.85  -3.35
iter:   8 06:09:19  -111.776442c -5.29  -3.49
iter:   9 06:09:53  -111.775653c -5.28  -3.61
iter:  10 06:10:28  -111.776954c -5.65  -3.77
iter:  11 06:11:03  -111.775877c -6.05  -3.77
iter:  12 06:11:37  -111.775787c -6.34  -3.88
iter:  13 06:12:11  -111.775845c -6.18  -4.00
iter:  14 06:12:45  -111.775821c -6.39  -4.21c
iter:  15 06:13:20  -111.775761c -6.84  -4.34c
iter:  16 06:13:56  -111.775773c -7.02  -4.43c
iter:  17 06:14:30  -111.775580c -7.09  -4.51c
iter:  18 06:15:04  -111.775706c -7.46c -4.41c

Converged after 18 iterations.

Dipole moment: (1.048336, 1.510494, -0.178399) |e|*Ang

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

Kinetic:       -195.500666
Potential:      +32.573028
External:        +0.000000
XC:             +54.775898
Entropy (-ST):   -2.078011
Local:           -2.584961
--------------------------
Free energy:   -112.814712
Extrapolated:  -111.775706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46483    1.48345
  0   288     -0.42716    1.32673
  0   289     -0.40799    1.23862
  0   290     -0.37370    1.07172

  1   287     -0.42214    1.30412
  1   288     -0.41287    1.26150
  1   289     -0.38827    1.14368
  1   290     -0.37913    1.09866


Fermi level: -0.35933

No gap

Forces in eV/Ang:
  0 Au    0.01124   -0.01150   -0.04940
  1 Pd   -0.02547    0.01175   -0.02728
  2 Pd    0.01705   -0.01550    0.01949
  3 Pd    0.01737    0.00430    0.03796
  4 Au    0.02120    0.00591    0.01296
  5 Au    0.04642   -0.02526   -0.01087
  6 Pd   -0.02106    0.00930   -0.00148
  7 Pd    0.01258    0.00130    0.00372
  8 Pd   -0.03062    0.03289    0.00632
  9 Pd   -0.04241    0.01344    0.02194
 10 Pd    0.01220    0.00355   -0.04432
 11 Au   -0.02653    0.02458   -0.02924
 12 Au   -0.01910   -0.01996    0.02049
 13 Pd    0.02807   -0.00122    0.00223
 14 Pd    0.03325   -0.01940    0.02307
 15 Pd    0.01053   -0.00969   -0.00515
 16 Pd    0.00270    0.01052   -0.03400
 17 Pd   -0.02676    0.00487   -0.01107
 18 Pd   -0.03943    0.00365   -0.00632
 19 Pd   -0.02152    0.00759   -0.02659
 20 Pd    0.02327   -0.00402   -0.00535
 21 Pd    0.03042    0.00099    0.00287
 22 Pd    0.02366   -0.04708   -0.02685
 23 Pd    0.00824   -0.00538   -0.01275
 24 Pd   -0.03179   -0.01340    0.01549
 25 Pd    0.00093    0.00790    0.06218
 26 Pd    0.02753    0.00036    0.01483
 27 Pd    0.01238    0.01195   -0.01271
 28 Pd   -0.02449   -0.00765    0.03345
 29 Pd   -0.00558    0.04198   -0.01248
 30 Pd   -0.00920    0.01208   -0.02142
 31 Pd    0.01038   -0.03071    0.06381
 32 Au    0.03423   -0.03036    0.02628
 33 Au    0.03241   -0.00017   -0.03926
 34 Au   -0.02562    0.00944    0.01193
 35 Pd   -0.05018    0.00520   -0.01006
 36 Pd    0.00629    0.00931   -0.03683
 37 Pd    0.01775    0.02528    0.02431
 38 Au   -0.04057   -0.01605    0.02569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.401699   -0.052401   10.045982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163502    2.166710   10.130847    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540704    4.072601   10.869302    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772787    1.851760   10.903177    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254125    3.674316   11.514465    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454936    1.452517   11.468775    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955764    3.309173   12.534212    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134895    1.113973   12.531529    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696107    2.935015   13.326240    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875087    0.736461   13.358816    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370645    2.588855   14.138809    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595419    0.379148   14.124508    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066093    2.185194   15.020822    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273693    0.010572   14.971021    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792855    1.833670   15.840014    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591151    4.012343   15.814773    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513735    1.485621   16.621657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292029    3.630017   16.617144    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.251034    1.138956   17.544046    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017648    3.294850   17.593155    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906631    0.724564   18.323569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697142    2.908666   18.270600    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549468    0.397233   19.093153    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364437    2.587249   19.045877    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890018    4.367590   10.126668    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706900    6.587562   10.107043    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.334055    6.247333   10.849756    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039572    5.836353   11.622935    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740938    5.519248   12.539347    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.460280    5.117141   13.321892    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163573    4.757122   14.107697    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656690    6.593007   15.016649    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.901599    4.395547   15.007166    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.365184    6.216299   15.818896    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.112018    5.852347   16.622912    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.822141    5.498204   17.574922    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473915    5.098531   18.279859    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103868    4.752711   19.016324    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.912464    6.982021   19.097180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:15:57  -111.814268  -2.98
iter:   2 06:16:31  -111.908123  -3.67  -2.98
iter:   3 06:17:05  -111.829370c -3.93  -2.64
iter:   4 06:17:39  -111.786543c -4.57  -2.88
iter:   5 06:18:14  -111.784887c -5.02  -3.42
iter:   6 06:18:48  -111.784333c -5.11  -3.51
iter:   7 06:19:22  -111.783827c -5.35  -3.64
iter:   8 06:19:57  -111.783642c -5.72  -3.76
iter:   9 06:20:32  -111.784981c -5.78  -3.91
iter:  10 06:21:06  -111.783476c -6.08  -3.76
iter:  11 06:21:39  -111.783618c -6.36  -3.94
iter:  12 06:22:13  -111.783668c -6.71  -4.21c
iter:  13 06:22:48  -111.783592c -6.76  -4.27c
iter:  14 06:23:22  -111.783605c -6.89  -4.45c
iter:  15 06:23:56  -111.783544c -7.22  -4.62c
iter:  16 06:24:29  -111.783630c -7.55c -4.67c

Converged after 16 iterations.

Dipole moment: (1.229694, 1.803972, -0.214062) |e|*Ang

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

Kinetic:       -195.864011
Potential:      +32.863668
External:        +0.000000
XC:             +54.832032
Entropy (-ST):   -2.075716
Local:           -2.577461
--------------------------
Free energy:   -112.821488
Extrapolated:  -111.783630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46644    1.48382
  0   288     -0.42987    1.33204
  0   289     -0.40906    1.23650
  0   290     -0.37467    1.06898

  1   287     -0.42330    1.30249
  1   288     -0.41508    1.26471
  1   289     -0.38983    1.14389
  1   290     -0.37893    1.09015


Fermi level: -0.36085

No gap

Forces in eV/Ang:
  0 Au    0.00723   -0.01104   -0.03142
  1 Pd   -0.00837    0.00487   -0.00599
  2 Pd    0.00138   -0.00631    0.02182
  3 Pd   -0.00392    0.00190    0.03154
  4 Au    0.02206    0.02020    0.01971
  5 Au    0.01834    0.00139   -0.00013
  6 Pd   -0.00861   -0.00624   -0.01177
  7 Pd    0.02741   -0.01687   -0.01462
  8 Pd   -0.00749    0.02036    0.00837
  9 Pd   -0.01725    0.00495    0.02603
 10 Pd    0.00294    0.01677   -0.00382
 11 Au    0.00296    0.02221   -0.01496
 12 Au   -0.01667   -0.01781    0.00422
 13 Pd    0.00409   -0.00463   -0.00190
 14 Pd    0.00377   -0.00747    0.01452
 15 Pd    0.01526   -0.00326   -0.01312
 16 Pd    0.01010    0.02159   -0.02401
 17 Pd   -0.01509   -0.00051    0.01285
 18 Pd   -0.02278   -0.00322    0.00944
 19 Pd   -0.01313   -0.02096   -0.01579
 20 Pd   -0.00121    0.00686   -0.01733
 21 Pd    0.00562    0.00244   -0.00597
 22 Pd    0.00385   -0.00666   -0.02408
 23 Pd    0.01442    0.00286   -0.01572
 24 Pd   -0.00712    0.00015    0.01700
 25 Pd   -0.01013    0.00309    0.04709
 26 Pd    0.00472   -0.00266    0.00659
 27 Pd    0.02307    0.00437    0.00045
 28 Pd   -0.00130   -0.01232    0.01874
 29 Pd   -0.01607    0.01285   -0.00108
 30 Pd    0.00805    0.00862   -0.00730
 31 Pd    0.00246   -0.00603    0.02437
 32 Au   -0.00339   -0.00977    0.00770
 33 Au   -0.00132   -0.00027   -0.03129
 34 Au   -0.00557   -0.00187    0.00321
 35 Pd   -0.01692    0.00208    0.00158
 36 Pd   -0.00976    0.00265   -0.03082
 37 Pd    0.01225   -0.01206    0.01583
 38 Au   -0.00449   -0.00670    0.02216

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.692    15.692   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.898    74.898   1.4% ||
Hamiltonian:                                11.807     0.074   0.0% |
 Atomic:                                     1.865     1.042   0.0% |
  XC Correction:                             0.823     0.823   0.0% |
 Calculate atomic Hamiltonians:              5.740     5.740   0.1% |
 Communicate:                                0.079     0.079   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 4.005     4.005   0.1% |
LCAO initialization:                        62.380     0.352   0.0% |
 LCAO eigensolver:                           4.711     0.002   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.834     0.834   0.0% |
  Orbital Layouts:                           0.278     0.278   0.0% |
  Potential matrix:                          3.525     3.525   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              55.920    55.920   1.1% |
 Set positions (LCAO WFS):                   1.397     0.637   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.495     0.495   0.0% |
  ST tci:                                    0.205     0.205   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.563     0.563   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5041.382   125.952   2.4% ||
 Davidson:                                4223.628   784.447  15.0% |-----|
  Apply H:                                 442.665   433.168   8.3% |--|
   HMM T:                                    9.498     9.498   0.2% |
  Subspace diag:                           739.267     0.034   0.0% |
   calc_h_matrix:                          557.699   118.687   2.3% ||
    Apply H:                               439.012   429.146   8.2% |--|
     HMM T:                                  9.866     9.866   0.2% |
   diagonalize:                             17.143    17.143   0.3% |
   rotate_psi:                             164.390   164.390   3.1% ||
  calc. matrices:                         1599.983   718.718  13.7% |----|
   Apply H:                                881.265   861.809  16.5% |------|
    HMM T:                                  19.456    19.456   0.4% |
  diagonalize:                             359.004   359.004   6.9% |--|
  rotate_psi:                              298.262   298.262   5.7% |-|
 Density:                                  421.789     0.006   0.0% |
  Atomic density matrices:                   1.053     1.053   0.0% |
  Mix:                                     176.818   176.818   3.4% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          243.811   243.805   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              254.902     1.577   0.0% |
  Atomic:                                   29.948    11.805   0.2% |
   XC Correction:                           18.143    18.143   0.3% |
  Calculate atomic Hamiltonians:           132.653   132.653   2.5% ||
  Communicate:                               3.436     3.436   0.1% |
  Poisson:                                   0.903     0.903   0.0% |
  XC 3D grid:                               86.385    86.385   1.6% ||
 Orthonormalize:                            15.111     0.003   0.0% |
  calc_s_matrix:                             2.542     2.542   0.0% |
  inverse-cholesky:                          0.416     0.416   0.0% |
  projections:                               8.413     8.413   0.2% |
  rotate_psi_s:                              3.738     3.738   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.936    29.936   0.6% |
-------------------------------------------------------------------
Total:                                              5236.688 100.0%

Memory usage: 958.52 MiB
Date: Mon Mar 27 06:24:40 2023
