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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 01:09:10 2023
Arch:   x86_64
Pid:    97194
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: -7870601.771367

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: 172.65 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Au                   
                   PAu    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                APd             Pd             
           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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 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)

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 01:11:03  -141.383915
iter:   2 01:11:47  -133.152284  -1.32  -1.21
iter:   3 01:12:29  -141.313452  -1.47  -1.26
iter:   4 01:13:12  -131.916021  -1.29  -1.23
iter:   5 01:13:54  -122.016576  -0.63  -1.31
iter:   6 01:14:37  -115.771628  -1.53  -1.67
iter:   7 01:15:21  -111.614937  -1.91  -1.80
iter:   8 01:16:03  -110.654297  -2.25  -1.84
iter:   9 01:16:46  -111.209829  -2.34  -1.92
iter:  10 01:17:28  -109.591004  -2.30  -1.94
iter:  11 01:18:11  -109.405448  -2.85  -2.13
iter:  12 01:18:55  -109.333844c -2.90  -2.18
iter:  13 01:19:37  -109.251855c -3.43  -2.23
iter:  14 01:20:20  -109.153380c -3.03  -2.28
iter:  15 01:21:03  -110.060731  -3.05  -2.41
iter:  16 01:21:46  -109.095728  -3.29  -2.17
iter:  17 01:22:29  -109.077723  -3.73  -2.63
iter:  18 01:23:12  -109.084191c -4.02  -2.77
iter:  19 01:23:55  -109.070746c -3.89  -2.81
iter:  20 01:24:38  -109.066353c -4.49  -2.97
iter:  21 01:25:21  -109.068757c -4.68  -3.10
iter:  22 01:26:04  -109.066752c -4.71  -3.18
iter:  23 01:26:47  -109.065627c -5.40  -3.28
iter:  24 01:27:29  -109.064976c -5.20  -3.41
iter:  25 01:28:13  -109.065069c -5.38  -3.45
iter:  26 01:28:57  -109.064799c -5.42  -3.58
iter:  27 01:29:40  -109.064884c -6.03  -3.71
iter:  28 01:30:23  -109.064942c -6.16  -3.88
iter:  29 01:31:05  -109.064825c -6.15  -4.01c
iter:  30 01:31:49  -109.064826c -6.38  -3.86
iter:  31 01:32:32  -109.064807c -7.06  -4.34c
iter:  32 01:33:15  -109.064823c -6.90  -4.42c
iter:  33 01:33:55  -109.064805c -7.62c -4.60c

Converged after 33 iterations.

Dipole moment: (1.015774, 0.922595, -0.100752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -181.433213
Potential:      +18.246366
External:        +0.000000
XC:             +58.146454
Entropy (-ST):   -2.194248
Local:           -2.927287
--------------------------
Free energy:   -110.161929
Extrapolated:  -109.064805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.49464    1.48307
  0   285     -0.47698    1.41255
  0   286     -0.44106    1.25346
  0   287     -0.41192    1.11291

  1   284     -0.46640    1.36771
  1   285     -0.43947    1.24599
  1   286     -0.42655    1.18439
  1   287     -0.39393    1.02346


Fermi level: -0.38924

No gap

Forces in eV/Ang:
  0 Pd    0.13295    0.05873    0.54131
  1 Pd    0.15253    0.00708    0.30450
  2 Au   -0.02675   -0.21226   -0.44284
  3 Pd   -0.02746    0.10435    0.10612
  4 Au    0.15308   -0.03438   -0.96191
  5 Pd   -0.15831   -0.33078   -0.30303
  6 Pd    0.18303   -0.05177   -0.07311
  7 Pd   -0.05318   -0.11768   -0.06613
  8 Pd   -0.23283   -0.10327    0.15561
  9 Pd    0.14946    0.16970    0.09977
 10 Au   -0.23225   -0.30812    0.32942
 11 Pd   -0.13399    0.04586    0.00423
 12 Pd    0.10582   -0.13507   -0.17907
 13 Pd   -0.01512   -0.01139    0.05760
 14 Pd    0.16615    0.05893   -0.09233
 15 Pd   -0.04583   -0.08940    0.10411
 16 Pd    0.03236   -0.03811    0.20434
 17 Pd   -0.06859    0.01168    0.34267
 18 Pd   -0.15782   -0.04958    0.31895
 19 Au    0.04698    0.04526    0.64649
 20 Pd    0.08093   -0.12458    0.07470
 21 Pd    0.17767   -0.10700   -0.06532
 22 Pd    0.02070   -0.01692   -0.29776
 23 Pd   -0.15822    0.01288   -0.46285
 24 Pd   -0.19960   -0.08157    0.21943
 25 Au    0.02536    0.09957   -0.42588
 26 Pd    0.15628    0.27005   -0.00315
 27 Pd   -0.00854    0.08865   -0.38374
 28 Pd   -0.25492   -0.06098    0.12109
 29 Pd   -0.11428    0.26088    0.12876
 30 Au    0.23616    0.30700    0.17866
 31 Au   -0.02332   -0.02672   -0.00706
 32 Pd    0.11379   -0.06901   -0.13228
 33 Pd    0.07530    0.11126    0.14557
 34 Pd    0.08689    0.30781    0.35323
 35 Pd    0.09035    0.03216    0.08203
 36 Pd    0.06531   -0.01556   -0.12520
 37 Pd   -0.34015   -0.00494   -0.49652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292944    0.005873   10.123145    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089734    2.198920   10.099464    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.584725    4.008829   10.843955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789822    1.842278   10.898851    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.294957    3.660249   11.611273    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468986    1.432397   11.677161    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.990201    3.292141   12.519379    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171748    1.087338   12.520077    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.666701    2.920622   13.361476    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910097    0.749707   13.355892    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359007    2.533768   14.198082    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574001    0.370955   14.165563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085063    2.184705   14.966458    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278137   -0.001139   14.990125    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809182    1.837737   15.794358    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582817    4.021116   15.814002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488052    1.461664   16.643250    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272790    3.664854   16.657083    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161283    1.094148   17.473936    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976595    3.301844   17.506690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903245    0.720279   18.268737    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707750    2.920249   18.254734    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589470    0.364676   19.050716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366411    2.565868   19.034206    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849354    4.388267   10.090957    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666682    6.604593   10.026426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397860    6.255272   10.887924    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073628    5.870763   11.669091    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741238    5.489432   12.538799    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473388    5.155249   13.358791    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.200681    4.793493   14.183006    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.661815    6.591964   14.983659    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880693    4.389523   14.971137    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389763    6.239393   15.818148    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083170    5.892680   16.658139    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775765    5.498746   17.450244    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491348    5.127605   18.248747    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143050    4.762299   19.030840    ( 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 01:35:02  -119.453347  -1.39
iter:   2 01:35:45  -173.539802  -0.90  -1.71
iter:   3 01:36:27  -116.463821  -1.50  -1.31
iter:   4 01:37:09  -110.749152  -2.00  -1.88
iter:   5 01:37:50  -109.811383  -2.66  -2.23
iter:   6 01:38:29  -109.741719  -2.81  -2.39
iter:   7 01:39:07  -109.597483c -3.03  -2.35
iter:   8 01:39:41  -109.410782  -3.77  -2.45
iter:   9 01:40:20  -109.382447c -3.73  -2.71
iter:  10 01:41:02  -109.368532c -3.77  -2.80
iter:  11 01:41:46  -109.364303c -4.38  -2.97
iter:  12 01:42:29  -109.363936c -4.67  -3.06
iter:  13 01:43:13  -109.367585c -4.98  -3.07
iter:  14 01:43:56  -109.359420c -4.42  -3.08
iter:  15 01:44:39  -109.359691c -4.97  -3.34
iter:  16 01:45:23  -109.359169c -5.32  -3.47
iter:  17 01:46:06  -109.358526c -5.20  -3.53
iter:  18 01:46:50  -109.358572c -5.39  -3.72
iter:  19 01:47:32  -109.358243c -5.81  -3.79
iter:  20 01:48:14  -109.358485c -6.11  -3.82
iter:  21 01:48:55  -109.358068c -6.22  -3.90
iter:  22 01:49:36  -109.358026c -6.39  -4.21c
iter:  23 01:50:46  -109.357988c -6.95  -4.31c
iter:  24 01:51:41  -109.358031c -7.16  -4.35c
iter:  25 01:52:37  -109.358104c -6.98  -4.42c
iter:  26 01:53:32  -109.358050c -7.32  -4.64c
iter:  27 01:54:14  -109.358149c -7.39  -4.39c
iter:  28 01:54:57  -109.358137c -7.84c -4.73c

Converged after 28 iterations.

Dipole moment: (1.974266, 1.347031, -0.143936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -185.822182
Potential:      +21.909040
External:        +0.000000
XC:             +58.576605
Entropy (-ST):   -2.191948
Local:           -2.925626
--------------------------
Free energy:   -110.454111
Extrapolated:  -109.358137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.50115    1.47098
  0   285     -0.48597    1.40984
  0   286     -0.45281    1.26328
  0   287     -0.42080    1.10912

  1   284     -0.46858    1.33500
  1   285     -0.44657    1.23399
  1   286     -0.43790    1.19261
  1   287     -0.40389    1.02498


Fermi level: -0.39889

No gap

Forces in eV/Ang:
  0 Pd    0.09310    0.04274    0.21900
  1 Pd    0.16504   -0.03448    0.06734
  2 Au    0.02889    0.01726   -0.13885
  3 Pd    0.01717    0.02118    0.02102
  4 Au   -0.10088    0.03085   -0.23297
  5 Pd   -0.06352    0.04057   -0.11316
  6 Pd   -0.12673    0.02927    0.06283
  7 Pd   -0.03735    0.06180    0.10171
  8 Pd    0.09353    0.06764   -0.05953
  9 Pd   -0.04783   -0.05495   -0.05393
 10 Au    0.07716    0.17155   -0.15930
 11 Pd   -0.01681   -0.04921    0.00500
 12 Pd   -0.01268    0.06099    0.04476
 13 Pd    0.02638    0.00640    0.07038
 14 Pd   -0.04025    0.02944    0.12152
 15 Pd    0.00792    0.02183    0.02092
 16 Pd    0.01671   -0.07573   -0.00528
 17 Pd    0.12004   -0.01761   -0.13391
 18 Pd    0.07048   -0.00306    0.16962
 19 Au    0.08433   -0.04254    0.24918
 20 Pd    0.00205   -0.03209    0.01138
 21 Pd    0.00627   -0.04145   -0.01356
 22 Pd   -0.01689    0.02448   -0.06010
 23 Pd   -0.11124   -0.01053   -0.12944
 24 Pd   -0.06031   -0.00989    0.08994
 25 Au    0.14916   -0.11009   -0.10967
 26 Pd   -0.07086    0.04485   -0.00518
 27 Pd   -0.13234   -0.06164   -0.05691
 28 Pd    0.01860    0.01573   -0.09533
 29 Pd    0.07938   -0.14013   -0.09548
 30 Au   -0.08761   -0.13346   -0.07947
 31 Au   -0.03063    0.05763    0.10125
 32 Pd   -0.03267   -0.06133    0.16551
 33 Pd    0.01593   -0.00037   -0.00564
 34 Pd    0.19190    0.05704    0.18156
 35 Pd    0.05034   -0.01265    0.04924
 36 Pd   -0.08392    0.04636   -0.02875
 37 Pd   -0.24263    0.04515   -0.17479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306457    0.012027   10.159776    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111924    2.195110   10.113656    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587476    4.006311   10.818616    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791211    1.846923   10.903516    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286616    3.663063   11.564117    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458334    1.430042   11.657739    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979527    3.294405   12.525045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166331    1.091940   12.530356    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672505    2.926200   13.357939    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907773    0.746994   13.351814    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362944    2.546937   14.186772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569229    0.366275   14.166226    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085851    2.188846   14.967802    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280846   -0.000645   14.999429    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808082    1.842368   15.806356    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582754    4.021727   15.818613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490658    1.452158   16.646976    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285122    3.663080   16.648969    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166031    1.092745   17.500181    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987277    3.297919   17.549018    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905196    0.713952   18.271628    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712238    2.913220   18.251792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587969    0.367129   19.037499    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350279    2.564932   19.009524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838195    4.385401   10.105940    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.684351    6.594061   10.004799    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393036    6.266149   10.887262    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058247    5.865563   11.654417    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737968    5.489946   12.530419    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480081    5.144687   13.350555    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.195627    4.784675   14.177667    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657802    6.598016   14.995138    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879354    4.381016   14.987341    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393190    6.241710   15.820587    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107053    5.905758   16.686482    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783463    5.497975   17.457639    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483095    5.132599   18.242789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107970    4.767380   19.000235    ( 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 01:55:58  -111.314673  -2.01
iter:   2 01:56:38  -125.642906  -1.67  -2.06
iter:   3 01:57:22  -110.727501  -2.14  -1.66
iter:   4 01:58:04  -109.573135  -2.75  -2.24
iter:   5 01:58:46  -109.477557  -3.44  -2.69
iter:   6 01:59:29  -109.495881c -3.94  -2.86
iter:   7 02:00:11  -109.457118c -4.37  -2.84
iter:   8 02:00:54  -109.453794c -4.47  -3.07
iter:   9 02:01:37  -109.450841c -4.51  -3.20
iter:  10 02:02:19  -109.450639c -5.20  -3.43
iter:  11 02:03:01  -109.450633c -5.41  -3.49
iter:  12 02:03:43  -109.450063c -5.19  -3.48
iter:  13 02:04:15  -109.449915c -5.59  -3.74
iter:  14 02:04:46  -109.450219c -5.93  -3.81
iter:  15 02:05:17  -109.449725c -6.16  -3.88
iter:  16 02:05:49  -109.449684c -6.02  -3.92
iter:  17 02:06:20  -109.449644c -6.39  -4.12c
iter:  18 02:06:51  -109.449636c -6.67  -4.18c
iter:  19 02:07:23  -109.449569c -7.02  -4.25c
iter:  20 02:07:54  -109.449619c -7.12  -4.34c
iter:  21 02:08:26  -109.449581c -7.20  -4.38c
iter:  22 02:08:57  -109.449630c -7.28  -4.55c
iter:  23 02:09:28  -109.449587c -7.47c -4.61c

Converged after 23 iterations.

Dipole moment: (1.236575, 1.226741, -0.127218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.816044
Potential:      +22.629434
External:        +0.000000
XC:             +58.734010
Entropy (-ST):   -2.182826
Local:           -2.905574
--------------------------
Free energy:   -110.541000
Extrapolated:  -109.449587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.50903    1.46730
  0   285     -0.49288    1.40185
  0   286     -0.46489    1.27837
  0   287     -0.42862    1.10419

  1   284     -0.47483    1.32357
  1   285     -0.45312    1.22323
  1   286     -0.44437    1.18130
  1   287     -0.40905    1.00675


Fermi level: -0.40770

No gap

Forces in eV/Ang:
  0 Pd    0.09841    0.03658    0.07243
  1 Pd    0.10547   -0.06909    0.01686
  2 Au   -0.01734    0.03077   -0.08889
  3 Pd    0.01600    0.01958    0.01943
  4 Au   -0.06773   -0.01634   -0.13442
  5 Pd   -0.01693    0.08430   -0.01322
  6 Pd   -0.07470    0.03504    0.10356
  7 Pd    0.00017    0.03163    0.08488
  8 Pd    0.03160    0.04623   -0.03077
  9 Pd   -0.05725   -0.03974    0.00899
 10 Au    0.00774    0.01847   -0.11266
 11 Pd    0.04124    0.02683    0.01146
 12 Pd    0.00683    0.01697    0.11553
 13 Pd   -0.02925   -0.01846    0.02917
 14 Pd   -0.03820   -0.00779    0.02397
 15 Pd    0.04503    0.00337   -0.03961
 16 Pd    0.05113   -0.01965   -0.18063
 17 Pd    0.09219   -0.03421   -0.17597
 18 Pd    0.08925    0.05270    0.09483
 19 Au    0.01190   -0.01374    0.13012
 20 Pd   -0.00338   -0.00242    0.03965
 21 Pd   -0.02636   -0.00365    0.01181
 22 Pd   -0.03583    0.02200    0.02408
 23 Pd   -0.05156    0.01771   -0.02674
 24 Pd    0.00717    0.01508    0.03256
 25 Au    0.07312   -0.07398   -0.03138
 26 Pd   -0.06575    0.00253   -0.02117
 27 Pd   -0.10606   -0.03338    0.08847
 28 Pd    0.03410    0.02633   -0.01142
 29 Pd   -0.01562   -0.04772   -0.07112
 30 Au    0.00364    0.00084   -0.03531
 31 Au    0.01085   -0.01585   -0.03111
 32 Pd   -0.03959   -0.00163    0.09909
 33 Pd    0.02954   -0.05771   -0.07542
 34 Pd    0.11562   -0.04746    0.01030
 35 Pd    0.02639   -0.03655    0.06076
 36 Pd   -0.08896    0.01633   -0.02822
 37 Pd   -0.15772    0.03151   -0.02271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331928    0.022189   10.198472    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143092    2.181568   10.128252    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585402    4.006960   10.784114    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794177    1.854181   10.910786    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273471    3.661069   11.503004    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447774    1.438029   11.641275    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964546    3.300660   12.544318    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162902    1.097677   12.548764    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676969    2.935137   13.353468    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899256    0.741612   13.352993    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362435    2.551487   14.167339    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571843    0.369352   14.168575    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089096    2.191574   14.985346    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276901   -0.003749   15.009820    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803681    1.844207   15.814747    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589695    4.021163   15.815722    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501180    1.443613   16.621136    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305728    3.656558   16.620452    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181055    1.100294   17.534149    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995204    3.294406   17.602014    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906854    0.708497   18.281001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712735    2.907499   18.251350    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581447    0.371803   19.030487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331159    2.567719   18.985653    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.830852    4.385295   10.122238    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705768    6.577933    9.982196    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381972    6.276146   10.883271    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032563    5.858773   11.656342    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738140    5.493719   12.526377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478793    5.135628   13.336490    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197609    4.785504   14.171923    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657356    6.597786   14.995221    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873761    4.375538   15.009967    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401101    6.234733   15.811188    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139718    5.908863   16.707542    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793131    5.491866   17.472910    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464951    5.137545   18.233086    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.058652    4.775137   18.973665    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:10:15  -110.140472  -1.90
iter:   2 02:10:47  -115.541976  -2.16  -2.30
iter:   3 02:11:18  -109.824901  -2.52  -1.87
iter:   4 02:11:49  -109.538498  -3.22  -2.48
iter:   5 02:12:21  -109.539329c -3.79  -2.90
iter:   6 02:12:52  -109.523973c -4.12  -2.89
iter:   7 02:13:24  -109.529250c -4.21  -3.07
iter:   8 02:13:55  -109.520400c -4.50  -3.08
iter:   9 02:14:26  -109.521055c -4.84  -3.31
iter:  10 02:14:58  -109.519861c -4.99  -3.35
iter:  11 02:15:29  -109.517484c -5.02  -3.36
iter:  12 02:16:01  -109.517397c -5.37  -3.63
iter:  13 02:16:32  -109.517337c -5.70  -3.73
iter:  14 02:17:04  -109.517063c -5.85  -3.87
iter:  15 02:17:35  -109.517384c -5.96  -3.92
iter:  16 02:18:07  -109.517076c -6.24  -3.95
iter:  17 02:18:38  -109.517080c -6.46  -3.92
iter:  18 02:19:09  -109.517090c -6.70  -4.15c
iter:  19 02:19:41  -109.517090c -6.76  -4.24c
iter:  20 02:20:12  -109.517081c -6.94  -4.37c
iter:  21 02:20:53  -109.517180c -7.26  -4.48c
iter:  22 02:21:37  -109.517093c -7.18  -4.51c
iter:  23 02:22:19  -109.517146c -7.56c -4.51c

Converged after 23 iterations.

Dipole moment: (-0.242441, 0.957009, -0.095439) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.062858
Potential:      +23.566334
External:        +0.000000
XC:             +58.949176
Entropy (-ST):   -2.165034
Local:           -2.887281
--------------------------
Free energy:   -110.599663
Extrapolated:  -109.517146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52214    1.46451
  0   285     -0.50543    1.39648
  0   286     -0.48235    1.29503
  0   287     -0.44134    1.09872

  1   284     -0.48692    1.31577
  1   285     -0.46887    1.23236
  1   286     -0.45253    1.15377
  1   287     -0.42015    0.99309


Fermi level: -0.42153

No gap

Forces in eV/Ang:
  0 Pd    0.04144    0.01069   -0.01705
  1 Pd    0.03126   -0.04755    0.01118
  2 Au   -0.03052    0.00873   -0.02861
  3 Pd   -0.00195    0.00443    0.03780
  4 Au    0.00875   -0.04643   -0.01815
  5 Pd    0.02830    0.04556    0.03923
  6 Pd   -0.01806    0.00654    0.05434
  7 Pd    0.03225    0.01324    0.04390
  8 Pd   -0.05583    0.01663   -0.00391
  9 Pd   -0.01486    0.02649    0.00940
 10 Au    0.04771    0.01668   -0.10880
 11 Pd   -0.03111    0.02770   -0.05426
 12 Pd   -0.01168   -0.02621    0.09684
 13 Pd    0.04430   -0.00118    0.00993
 14 Pd   -0.00975   -0.02840    0.00197
 15 Pd    0.03145   -0.01646   -0.05048
 16 Pd    0.02460    0.01047   -0.04188
 17 Pd    0.01194   -0.01806   -0.06742
 18 Pd    0.05326    0.01847    0.02032
 19 Au   -0.04147    0.03295    0.04421
 20 Pd    0.00329   -0.00223    0.00894
 21 Pd   -0.01735   -0.01123   -0.00710
 22 Pd   -0.00939    0.01990   -0.02723
 23 Pd   -0.00757    0.01875   -0.01907
 24 Pd    0.00774    0.03058    0.01656
 25 Au    0.00331    0.00140    0.02770
 26 Pd   -0.00240   -0.01583   -0.00809
 27 Pd   -0.02770    0.01529    0.08645
 28 Pd   -0.01431    0.00470    0.02074
 29 Pd    0.01584    0.00399   -0.06671
 30 Au   -0.03294    0.00281   -0.03804
 31 Au    0.00226   -0.05576    0.01776
 32 Pd    0.01614    0.02339    0.05207
 33 Pd    0.01542   -0.03093   -0.02866
 34 Pd   -0.00892   -0.03290   -0.03575
 35 Pd    0.00667   -0.01286    0.02717
 36 Pd   -0.04488   -0.02002   -0.05221
 37 Pd   -0.04808    0.01184    0.06177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345173    0.026816   10.211137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.157448    2.171824   10.135707    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.581195    4.007300   10.768112    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794670    1.857278   10.918317    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271097    3.654755   11.478149    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447334    1.444526   11.639400    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957992    3.303043   12.556268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165550    1.100956   12.559780    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.670636    2.939734   13.351956    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895556    0.744085   13.354241    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368499    2.555556   14.148126    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567255    0.373201   14.161993    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088669    2.188854   15.001665    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282234   -0.004549   15.014817    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801768    1.841636   15.818176    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595234    4.018678   15.809322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507177    1.441753   16.611051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313253    3.652539   16.605214    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191566    1.104055   17.548694    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993002    3.297616   17.626987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908150    0.705799   18.284834    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711665    2.903508   18.249726    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578641    0.375739   19.022706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.323364    2.570725   18.973261    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.828198    4.388704   10.130635    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.713317    6.573484    9.976799    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379053    6.278472   10.881231    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021208    5.858883   11.665135    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735097    5.495054   12.527476    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481176    5.133529   13.323853    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193686    4.785772   14.165434    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656952    6.591076   14.999113    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874836    4.376103   15.023587    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405549    6.229749   15.806093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.149109    5.907832   16.712225    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797418    5.488821   17.481071    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454132    5.136592   18.222884    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.035834    4.779063   18.970511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:23:25  -109.606037  -2.50
iter:   2 02:24:08  -110.481574  -3.05  -2.77
iter:   3 02:24:51  -109.546056  -3.40  -2.22
iter:   4 02:25:34  -109.540948  -4.13  -3.07
iter:   5 02:26:17  -109.538152c -4.59  -3.20
iter:   6 02:26:58  -109.536606c -4.76  -3.28
iter:   7 02:27:39  -109.535853c -4.85  -3.42
iter:   8 02:28:22  -109.535975c -5.25  -3.61
iter:   9 02:29:05  -109.535597c -5.46  -3.70
iter:  10 02:29:49  -109.535473c -5.65  -3.66
iter:  11 02:30:31  -109.535167c -5.91  -3.88
iter:  12 02:31:14  -109.535102c -6.16  -3.99
iter:  13 02:31:57  -109.535032c -6.30  -4.06c
iter:  14 02:32:40  -109.535015c -6.44  -4.22c
iter:  15 02:33:23  -109.534873c -6.73  -4.36c
iter:  16 02:34:07  -109.535006c -6.97  -4.27c
iter:  17 02:34:50  -109.534986c -7.24  -4.44c
iter:  18 02:35:33  -109.534999c -7.31  -4.56c
iter:  19 02:36:17  -109.535020c -7.55c -4.65c

Converged after 19 iterations.

Dipole moment: (-0.904792, 0.844453, -0.082013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.755434
Potential:      +23.251286
External:        +0.000000
XC:             +58.927205
Entropy (-ST):   -2.157092
Local:           -2.879531
--------------------------
Free energy:   -110.613566
Extrapolated:  -109.535020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52757    1.46488
  0   285     -0.51126    1.39858
  0   286     -0.48799    1.29643
  0   287     -0.44539    1.09235

  1   284     -0.49172    1.31335
  1   285     -0.47571    1.23948
  1   286     -0.45512    1.14033
  1   287     -0.42612    0.99624


Fermi level: -0.42687

No gap

Forces in eV/Ang:
  0 Pd   -0.01102    0.00170   -0.01674
  1 Pd    0.00369   -0.01070   -0.00407
  2 Au   -0.00833   -0.00639    0.00725
  3 Pd    0.00994   -0.00054    0.02743
  4 Au    0.02168   -0.02028   -0.00232
  5 Pd    0.02395    0.00585    0.02032
  6 Pd   -0.00302    0.00238    0.02545
  7 Pd    0.04329   -0.01851    0.00282
  8 Pd   -0.02740    0.02134    0.01090
  9 Pd   -0.01747    0.01042    0.02317
 10 Au   -0.00701   -0.01570   -0.03325
 11 Pd   -0.00528    0.04270   -0.02078
 12 Pd    0.01627   -0.01289    0.05674
 13 Pd   -0.00023    0.00526    0.00589
 14 Pd   -0.00762   -0.01940    0.00693
 15 Pd    0.02443   -0.03972   -0.05196
 16 Pd    0.01958    0.01439   -0.04834
 17 Pd   -0.01692    0.00047    0.00839
 18 Pd    0.00882   -0.00683    0.00437
 19 Au   -0.03379    0.03465    0.01582
 20 Pd    0.00009    0.01023   -0.00434
 21 Pd   -0.03159    0.00178   -0.02241
 22 Pd    0.00113   -0.00124   -0.02580
 23 Pd    0.02039    0.01679   -0.00425
 24 Pd   -0.00683    0.01917    0.01568
 25 Au   -0.00162    0.00868    0.04688
 26 Pd    0.01906   -0.01900   -0.02039
 27 Pd    0.02381    0.03758    0.03419
 28 Pd   -0.00593   -0.00308    0.02238
 29 Pd   -0.01568    0.01904   -0.05375
 30 Au    0.00984    0.02461   -0.00850
 31 Au    0.03774   -0.04059    0.01146
 32 Pd   -0.01476   -0.00479    0.02939
 33 Pd    0.00206   -0.00301   -0.02601
 34 Pd   -0.04492   -0.01915   -0.03606
 35 Pd   -0.01884   -0.00733    0.01824
 36 Pd   -0.00642   -0.02671   -0.04413
 37 Pd   -0.00747    0.00412    0.05107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348744    0.028930   10.215047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164069    2.166954   10.138227    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.578973    4.006605   10.762614    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796350    1.858418   10.924709    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272462    3.650237   11.467461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449852    1.447636   11.640454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954409    3.304377   12.564111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171996    1.099955   12.564556    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.665639    2.944716   13.352495    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891585    0.745850   13.357384    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370042    2.556110   14.136151    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564896    0.379885   14.157114    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090713    2.186730   15.014996    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284096   -0.004026   15.017874    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799801    1.838441   15.821290    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600415    4.012576   15.800358    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511948    1.442442   16.601180    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314377    3.651175   16.600449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196690    1.104261   17.555574    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988440    3.303033   17.639593    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908619    0.706022   18.285586    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707086    2.902079   18.245976    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577757    0.377025   19.016041    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322637    2.573902   18.967406    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.825792    4.392301   10.136357    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.716861    6.572294    9.980394    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380163    6.277100   10.877719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019685    5.863569   11.671967    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733402    5.495176   12.530086    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480428    5.134310   13.311620    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193114    4.788163   14.161562    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.661754    6.583877   15.002826    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872865    4.375027   15.033410    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407415    6.227792   15.800883    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.147681    5.905493   16.710521    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796665    5.486738   17.486654    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.449081    5.133028   18.213267    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.025233    4.781286   18.974765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:37:22  -109.585311  -2.87
iter:   2 02:38:05  -110.206701  -3.26  -2.87
iter:   3 02:38:48  -109.566935  -3.54  -2.28
iter:   4 02:39:30  -109.546275  -4.45  -2.97
iter:   5 02:40:12  -109.544690c -4.99  -3.34
iter:   6 02:40:54  -109.544409c -5.22  -3.47
iter:   7 02:41:37  -109.543994c -5.17  -3.59
iter:   8 02:42:19  -109.544180c -5.58  -3.79
iter:   9 02:43:02  -109.543711c -5.83  -3.85
iter:  10 02:43:43  -109.543709c -5.87  -4.04c
iter:  11 02:44:26  -109.543550c -6.36  -4.19c
iter:  12 02:45:08  -109.543536c -6.65  -4.36c
iter:  13 02:45:50  -109.543543c -6.78  -4.45c
iter:  14 02:46:32  -109.543491c -6.95  -4.56c
iter:  15 02:47:16  -109.543538c -7.37  -4.65c
iter:  16 02:47:54  -109.543528c -7.58c -4.70c

Converged after 16 iterations.

Dipole moment: (-1.588357, 0.755815, -0.071333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.477229
Potential:      +23.011784
External:        +0.000000
XC:             +58.877662
Entropy (-ST):   -2.153000
Local:           -2.879245
--------------------------
Free energy:   -110.620029
Extrapolated:  -109.543528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52942    1.46751
  0   285     -0.51306    1.40120
  0   286     -0.48871    1.29434
  0   287     -0.44553    1.08718

  1   284     -0.49249    1.31149
  1   285     -0.47772    1.24337
  1   286     -0.45590    1.13836
  1   287     -0.42826    1.00107


Fermi level: -0.42805

No gap

Forces in eV/Ang:
  0 Pd   -0.01443   -0.00468   -0.01208
  1 Pd   -0.00083    0.00466   -0.00672
  2 Au    0.00623   -0.01423    0.01561
  3 Pd    0.00429    0.00097    0.02024
  4 Au    0.02866    0.00798    0.00535
  5 Pd    0.00955   -0.00993   -0.00033
  6 Pd    0.00405   -0.00010    0.00000
  7 Pd    0.02479   -0.01409   -0.01134
  8 Pd   -0.01484    0.00981    0.01279
  9 Pd    0.00592    0.00294    0.02455
 10 Au    0.01447   -0.00282    0.00071
 11 Pd   -0.00880    0.01483   -0.00689
 12 Pd   -0.00006   -0.00540    0.01625
 13 Pd    0.01064    0.00529    0.00367
 14 Pd    0.00039   -0.00183   -0.00090
 15 Pd   -0.00156   -0.02380   -0.03001
 16 Pd    0.00248    0.00884   -0.00480
 17 Pd   -0.01280    0.00953    0.01776
 18 Pd   -0.01943   -0.02227   -0.00815
 19 Au   -0.02935    0.01554    0.00438
 20 Pd   -0.00286    0.00598   -0.00269
 21 Pd   -0.00119    0.00029   -0.02339
 22 Pd    0.00979   -0.00251   -0.02722
 23 Pd    0.00364   -0.00412   -0.00455
 24 Pd   -0.01072    0.00587    0.01523
 25 Au   -0.01518    0.00970    0.03534
 26 Pd    0.03198   -0.00958   -0.01395
 27 Pd    0.02891    0.02360    0.00182
 28 Pd   -0.00701   -0.00946    0.03018
 29 Pd    0.00092    0.01719   -0.02418
 30 Au   -0.00235    0.01325    0.00722
 31 Au    0.00844   -0.02987    0.00054
 32 Pd   -0.01151   -0.00726    0.00978
 33 Pd    0.00555    0.00872   -0.02550
 34 Pd   -0.04536   -0.00136   -0.01757
 35 Pd   -0.02175    0.00067   -0.00204
 36 Pd    0.01294   -0.01602   -0.03422
 37 Pd    0.00313    0.01401    0.02727

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.331    16.330   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.841    81.841   1.4% ||
Hamiltonian:                                13.261     0.069   0.0% |
 Atomic:                                     3.253     2.319   0.0% |
  XC Correction:                             0.934     0.934   0.0% |
 Calculate atomic Hamiltonians:              6.285     6.285   0.1% |
 Communicate:                                0.057     0.057   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.551     3.551   0.1% |
LCAO initialization:                        57.876     0.410   0.0% |
 LCAO eigensolver:                           4.125     0.002   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.199     0.199   0.0% |
  Orbital Layouts:                           0.262     0.262   0.0% |
  Potential matrix:                          3.571     3.571   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              52.157    52.157   0.9% |
 Set positions (LCAO WFS):                   1.184     0.267   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.599     0.599   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.450     0.450   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5737.527   490.178   8.3% |--|
 Davidson:                                4495.774   904.524  15.2% |-----|
  Apply H:                                 473.056   461.280   7.8% |--|
   HMM T:                                   11.776    11.776   0.2% |
  Subspace diag:                           769.403     0.042   0.0% |
   calc_h_matrix:                          561.806   112.762   1.9% ||
    Apply H:                               449.044   437.377   7.4% |--|
     HMM T:                                 11.667    11.667   0.2% |
   diagonalize:                             16.346    16.346   0.3% |
   rotate_psi:                             191.209   191.209   3.2% ||
  calc. matrices:                         1624.743   707.786  11.9% |----|
   Apply H:                                916.957   894.041  15.1% |-----|
    HMM T:                                  22.917    22.917   0.4% |
  diagonalize:                             347.935   347.935   5.9% |-|
  rotate_psi:                              376.114   376.114   6.3% |--|
 Density:                                  437.596     0.008   0.0% |
  Atomic density matrices:                   1.856     1.856   0.0% |
  Mix:                                     183.277   183.277   3.1% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          252.325   252.318   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              298.039     1.586   0.0% |
  Atomic:                                   66.799    46.018   0.8% |
   XC Correction:                           20.781    20.781   0.3% |
  Calculate atomic Hamiltonians:           143.495   143.495   2.4% ||
  Communicate:                               2.632     2.632   0.0% |
  Poisson:                                   0.994     0.994   0.0% |
  XC 3D grid:                               82.533    82.533   1.4% ||
 Orthonormalize:                            15.940     0.003   0.0% |
  calc_s_matrix:                             2.345     2.345   0.0% |
  inverse-cholesky:                          0.203     0.203   0.0% |
  projections:                               9.135     9.135   0.2% |
  rotate_psi_s:                              4.254     4.254   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.279    31.279   0.5% |
-------------------------------------------------------------------
Total:                                              5938.596 100.0%

Memory usage: 897.39 MiB
Date: Mon Mar 27 02:48:08 2023
