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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 05:36:21 2023
Arch:   x86_64
Pid:    68483
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: -8387214.729386

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: 178.26 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Au             Au          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                APd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 05:38:26  -145.198993
iter:   2 05:39:09  -139.373553  -1.30  -1.20
iter:   3 05:39:51  -148.740958  -1.48  -1.25
iter:   4 05:40:34  -130.813564  -1.49  -1.21
iter:   5 05:41:16  -123.006303  -0.65  -1.32
iter:   6 05:41:59  -118.146432  -1.56  -1.64
iter:   7 05:42:42  -115.793313  -2.15  -1.78
iter:   8 05:43:23  -115.709833  -1.87  -1.81
iter:   9 05:44:06  -113.813962  -2.34  -1.86
iter:  10 05:44:49  -112.451363  -2.34  -1.94
iter:  11 05:45:32  -112.312120  -2.67  -2.06
iter:  12 05:46:14  -112.212553c -3.28  -2.17
iter:  13 05:46:59  -112.284254c -3.30  -2.21
iter:  14 05:47:41  -112.874688  -3.04  -2.26
iter:  15 05:48:25  -112.187446  -3.25  -2.19
iter:  16 05:49:07  -112.066735  -3.62  -2.35
iter:  17 05:49:45  -111.973322c -3.32  -2.52
iter:  18 05:50:27  -111.952953c -3.56  -2.80
iter:  19 05:51:10  -111.957944c -4.00  -2.89
iter:  20 05:51:52  -111.950773c -4.66  -2.95
iter:  21 05:52:33  -111.945723c -4.68  -2.96
iter:  22 05:53:17  -111.940886c -4.63  -3.09
iter:  23 05:53:58  -111.940769c -4.72  -3.21
iter:  24 05:54:39  -111.940089c -5.34  -3.32
iter:  25 05:55:21  -111.941141c -5.19  -3.48
iter:  26 05:56:02  -111.940364c -5.56  -3.54
iter:  27 05:56:47  -111.940659c -6.11  -3.63
iter:  28 05:57:29  -111.939959c -6.01  -3.75
iter:  29 05:58:12  -111.939906c -6.09  -3.96
iter:  30 05:58:56  -111.939647c -6.45  -4.16c
iter:  31 05:59:40  -111.939564c -6.77  -4.29c
iter:  32 06:00:22  -111.939598c -6.98  -4.39c
iter:  33 06:01:06  -111.939513c -7.42c -4.49c

Converged after 33 iterations.

Dipole moment: (1.066356, 1.083214, -0.032656) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -180.527397
Potential:      +16.069178
External:        +0.000000
XC:             +56.420783
Entropy (-ST):   -2.173543
Local:           -2.815305
--------------------------
Free energy:   -113.026284
Extrapolated:  -111.939513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40283    1.44858
  0   291     -0.35853    1.25565
  0   292     -0.34933    1.21214
  0   293     -0.31814    1.05941

  1   290     -0.37981    1.35210
  1   291     -0.35147    1.22234
  1   292     -0.32637    1.10028
  1   293     -0.29551    0.94640


Fermi level: -0.30624

No gap

Forces in eV/Ang:
  0 Au    0.12842    0.03466    0.14614
  1 Pd    0.18956    0.07815    0.40212
  2 Au    0.12724   -0.29731   -0.53262
  3 Pd   -0.14639    0.08432    0.05928
  4 Pd    0.15126   -0.14870   -0.40231
  5 Pd   -0.07625   -0.03942   -0.30531
  6 Pd   -0.08987   -0.19800   -0.14042
  7 Pd    0.09178    0.26269   -0.22566
  8 Pd   -0.12790   -0.22201    0.22063
  9 Pd    0.01437    0.27259    0.17248
 10 Au   -0.20307    0.03097   -0.00109
 11 Pd   -0.25648    0.14095    0.13611
 12 Pd    0.23619   -0.16907   -0.08697
 13 Au    0.07549    0.09304    0.21534
 14 Pd    0.06166   -0.07970   -0.08295
 15 Pd   -0.12419    0.08938    0.11539
 16 Pd   -0.13074    0.05856    0.24024
 17 Pd   -0.08350    0.05548    0.31752
 18 Pd    0.09573    0.01858    0.42930
 19 Au    0.03678   -0.00210    0.60411
 20 Pd    0.08617   -0.17660   -0.01759
 21 Pd    0.14001   -0.06361   -0.05135
 22 Pd    0.03304    0.00084   -0.14125
 23 Pd   -0.03512   -0.02560   -0.28263
 24 Pd   -0.15562   -0.17806    0.09250
 25 Pd    0.03394    0.17332   -0.13279
 26 Au    0.17559    0.07299   -0.45214
 27 Pd   -0.24654   -0.17471   -0.45119
 28 Au   -0.05758   -0.00500    0.02580
 29 Pd   -0.01463    0.12145    0.31782
 30 Au    0.00206    0.01538    0.00015
 31 Pd    0.20853    0.02817    0.15686
 32 Pd    0.24290   -0.16712    0.03660
 33 Pd   -0.14294    0.09705    0.08598
 34 Pd    0.02798    0.15020    0.35056
 35 Pd    0.14592    0.11006    0.20977
 36 Pd    0.02353   -0.08815   -0.12605
 37 Pd   -0.19708    0.08912   -0.36274
 38 Pd   -0.24269   -0.04734   -0.59314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292491    0.003466   10.083628    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093437    2.206027   10.109226    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600124    4.000324   10.834978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777929    1.840275   10.894167    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294775    3.648816   11.667233    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477192    1.461533   11.676933    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962911    3.277518   12.512647    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186243    1.125375   12.504123    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677193    2.908749   13.367978    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896588    0.759996   13.363163    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361926    2.567677   14.165031    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561752    0.380464   14.178751    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.098100    2.181305   14.975668    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287198    0.009304   15.005899    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798734    1.823873   15.795296    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574981    4.038993   15.815130    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471742    1.471331   16.646840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271299    3.669234   16.654568    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186638    1.100964   17.484971    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975576    3.297108   17.502452    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903768    0.715078   18.259507    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703984    2.924589   18.256132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590704    0.366453   19.066367    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378721    2.562021   19.052228    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853752    4.378618   10.078264    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667541    6.611968   10.055735    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.399792    6.235567   10.843025    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049827    5.844427   11.662346    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760972    5.495030   12.529270    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483353    5.141306   13.377696    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177271    4.764330   14.165155    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685000    6.597453   15.000052    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893604    4.379712   14.988026    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367938    6.237972   15.812189    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077279    5.876919   16.657872    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781322    5.506536   17.463018    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487170    5.120346   18.248661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157357    4.771705   19.044218    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947629    6.956271   19.021178    ( 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 06:02:29  -129.816779  -1.34
iter:   2 06:03:13  -211.374011  -0.63  -1.59
iter:   3 06:03:55  -122.405548  -1.31  -1.21
iter:   4 06:04:38  -114.385321  -1.88  -1.82
iter:   5 06:05:21  -112.874294  -2.43  -2.15
iter:   6 06:06:03  -112.612213  -3.28  -2.27
iter:   7 06:06:45  -112.549831  -2.67  -2.38
iter:   8 06:07:28  -112.272017  -3.64  -2.36
iter:   9 06:08:10  -112.216931  -3.60  -2.64
iter:  10 06:08:51  -112.208935c -3.69  -2.81
iter:  11 06:09:35  -112.206272c -4.35  -2.94
iter:  12 06:10:17  -112.201600c -4.74  -2.99
iter:  13 06:11:00  -112.200239c -4.64  -3.09
iter:  14 06:11:42  -112.199644c -4.68  -3.15
iter:  15 06:12:25  -112.198343c -5.06  -3.34
iter:  16 06:13:07  -112.197326c -5.27  -3.35
iter:  17 06:13:50  -112.197164c -5.10  -3.58
iter:  18 06:14:31  -112.198499c -5.62  -3.75
iter:  19 06:15:13  -112.196919c -5.94  -3.61
iter:  20 06:15:57  -112.196873c -5.88  -3.88
iter:  21 06:16:39  -112.196682c -6.18  -4.07c
iter:  22 06:17:22  -112.196765c -6.79  -4.18c
iter:  23 06:18:03  -112.196725c -6.64  -4.24c
iter:  24 06:18:46  -112.196777c -6.80  -4.33c
iter:  25 06:19:28  -112.196974c -7.06  -4.46c
iter:  26 06:20:09  -112.196869c -7.31  -4.34c
iter:  27 06:20:53  -112.196896c -7.37  -4.68c
iter:  28 06:21:37  -112.196878c -7.42c -4.79c

Converged after 28 iterations.

Dipole moment: (0.912734, 1.196059, -0.042784) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -188.061429
Potential:      +22.771948
External:        +0.000000
XC:             +56.983040
Entropy (-ST):   -2.178383
Local:           -2.801246
--------------------------
Free energy:   -113.286070
Extrapolated:  -112.196878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40569    1.43871
  0   291     -0.35802    1.22821
  0   292     -0.35196    1.19928
  0   293     -0.32702    1.07717

  1   290     -0.38274    1.34162
  1   291     -0.35274    1.20306
  1   292     -0.32996    1.09175
  1   293     -0.29935    0.93904


Fermi level: -0.31156

No gap

Forces in eV/Ang:
  0 Au    0.11638    0.01045    0.01328
  1 Pd    0.11522    0.04516    0.06062
  2 Au    0.07678   -0.00245   -0.17993
  3 Pd   -0.00347    0.02661    0.03733
  4 Pd   -0.08833    0.02150   -0.19315
  5 Pd   -0.04940    0.00075   -0.13332
  6 Pd   -0.01837    0.09456    0.08829
  7 Pd   -0.09313   -0.01294    0.09525
  8 Pd    0.01470    0.05301   -0.06755
  9 Pd   -0.00137   -0.08465   -0.02347
 10 Au    0.00681    0.01227   -0.00590
 11 Pd    0.01355   -0.05860   -0.01107
 12 Pd    0.00615    0.04075    0.13971
 13 Au   -0.01839    0.02132    0.04995
 14 Pd   -0.03739    0.04050    0.15807
 15 Pd   -0.03629    0.01166    0.07955
 16 Pd    0.00436    0.00686   -0.00800
 17 Pd    0.06400   -0.03493   -0.09668
 18 Pd    0.16753    0.09097    0.12844
 19 Au    0.09539   -0.01781    0.27565
 20 Pd    0.07795   -0.04177    0.05029
 21 Pd    0.00427   -0.02429    0.00105
 22 Pd   -0.10417    0.03141   -0.01217
 23 Pd   -0.03377    0.00961   -0.05823
 24 Pd   -0.02442   -0.04316    0.04178
 25 Pd    0.08373   -0.04008    0.02178
 26 Au   -0.08201   -0.04701   -0.18709
 27 Pd   -0.10764   -0.04115   -0.08904
 28 Au    0.03238   -0.00654   -0.08166
 29 Pd   -0.03585    0.00331   -0.12322
 30 Au    0.07650    0.00194    0.04544
 31 Pd   -0.01975    0.01280    0.08529
 32 Pd   -0.02047   -0.03687    0.12978
 33 Pd    0.05859   -0.00771    0.05231
 34 Pd    0.05476   -0.06163   -0.10908
 35 Pd    0.07048   -0.00343    0.14422
 36 Pd   -0.04664   -0.01766   -0.00908
 37 Pd   -0.17504    0.06523   -0.07103
 38 Pd   -0.14444   -0.01242   -0.20296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.308837    0.005383   10.088055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110836    2.212922   10.124270    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611737    3.994242   10.803198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774665    1.845083   10.899762    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287212    3.648478   11.636419    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469830    1.460855   11.655126    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958975    3.284912   12.520417    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176951    1.128952   12.511060    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676451    2.910731   13.364238    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896706    0.755235   13.363730    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.358781    2.569740   14.164308    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558369    0.376238   14.180085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103432    2.182860   14.990595    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286481    0.013653   15.016035    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795487    1.827139   15.812486    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568245    4.042121   15.826841    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469715    1.473287   16.650567    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277286    3.666159   16.649251    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208433    1.112148   17.508613    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987640    3.294949   17.547012    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914720    0.706669   18.265147    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707219    2.920460   18.255257    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578955    0.370206   19.062168    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374019    2.562666   19.039796    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847815    4.370014   10.085036    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678163    6.610575   10.055739    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393455    6.231396   10.811961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032219    5.836128   11.642965    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.763703    5.494154   12.520057    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478803    5.144065   13.369227    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186412    4.764861   14.170564    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686711    6.599524   15.013254    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.895900    4.372071   15.004179    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372124    6.238945   15.820087    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084339    5.872512   16.651723    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792549    5.508272   17.484261    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482080    5.116528   18.245126    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132695    4.781201   19.028702    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.925718    6.953871   18.985480    ( 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 06:22:42  -116.146974  -1.97
iter:   2 06:23:22  -146.171912  -1.36  -1.92
iter:   3 06:24:06  -115.490584  -1.92  -1.49
iter:   4 06:24:48  -112.558162  -2.40  -2.07
iter:   5 06:25:29  -112.340227  -3.17  -2.53
iter:   6 06:26:12  -112.349712c -3.56  -2.74
iter:   7 06:26:56  -112.289771c -4.16  -2.75
iter:   8 06:27:40  -112.283335c -4.36  -2.97
iter:   9 06:28:21  -112.278136c -4.46  -3.05
iter:  10 06:29:03  -112.275558c -4.92  -3.21
iter:  11 06:29:46  -112.273975c -5.18  -3.33
iter:  12 06:30:29  -112.273336c -5.14  -3.49
iter:  13 06:31:10  -112.274787c -5.35  -3.65
iter:  14 06:31:53  -112.273817c -5.69  -3.64
iter:  15 06:32:36  -112.273217c -5.88  -3.52
iter:  16 06:33:19  -112.273183c -6.08  -3.85
iter:  17 06:34:02  -112.273216c -6.05  -3.99
iter:  18 06:34:43  -112.273055c -6.24  -4.01c
iter:  19 06:35:26  -112.272899c -6.51  -4.18c
iter:  20 06:36:09  -112.272946c -7.09  -4.37c
iter:  21 06:36:51  -112.272811c -6.88  -4.39c
iter:  22 06:37:33  -112.272904c -7.25  -4.41c
iter:  23 06:38:17  -112.272900c -7.54c -4.75c

Converged after 23 iterations.

Dipole moment: (0.403095, 0.831454, -0.000168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -189.772312
Potential:      +24.124932
External:        +0.000000
XC:             +57.255441
Entropy (-ST):   -2.170921
Local:           -2.795501
--------------------------
Free energy:   -113.358361
Extrapolated:  -112.272900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41112    1.43336
  0   291     -0.36374    1.22329
  0   292     -0.35845    1.19803
  0   293     -0.33197    1.06816

  1   290     -0.38872    1.33819
  1   291     -0.35792    1.19549
  1   292     -0.33251    1.07089
  1   293     -0.30405    0.92883


Fermi level: -0.31831

No gap

Forces in eV/Ang:
  0 Au    0.11272    0.01307    0.00311
  1 Pd    0.04763   -0.01053    0.01445
  2 Au   -0.01112    0.01114   -0.11183
  3 Pd    0.03536    0.01555    0.03430
  4 Pd   -0.06319    0.00851   -0.05804
  5 Pd   -0.02865   -0.01602   -0.04663
  6 Pd   -0.02424    0.05922    0.13563
  7 Pd   -0.06479   -0.02261    0.10313
  8 Pd    0.02497    0.04497   -0.04166
  9 Pd   -0.00649   -0.03470    0.00806
 10 Au    0.00406    0.03741   -0.05451
 11 Pd    0.01539   -0.03589   -0.06809
 12 Pd   -0.00650    0.02705    0.11802
 13 Au    0.03992   -0.00210   -0.00700
 14 Pd   -0.01839    0.00743    0.05091
 15 Pd    0.02848   -0.00486   -0.02495
 16 Pd    0.05419   -0.01967   -0.05767
 17 Pd    0.06566   -0.04388   -0.10500
 18 Pd    0.10211    0.05660    0.00841
 19 Au    0.03827    0.05420    0.18125
 20 Pd    0.04281   -0.01050    0.08463
 21 Pd    0.00069   -0.00480    0.06509
 22 Pd   -0.07412    0.02235    0.00553
 23 Pd   -0.02599    0.02320   -0.01282
 24 Pd    0.02698    0.01908    0.00642
 25 Pd    0.01602   -0.03697    0.01116
 26 Au   -0.03538   -0.00966   -0.09932
 27 Pd   -0.05099    0.00751    0.00252
 28 Au   -0.02678    0.00529    0.00321
 29 Pd    0.01917   -0.03375   -0.09458
 30 Au   -0.02225   -0.01495   -0.05571
 31 Pd   -0.04577   -0.02920    0.00997
 32 Pd   -0.00505    0.02606    0.07802
 33 Pd    0.05376   -0.05262   -0.03709
 34 Pd    0.04864   -0.07186   -0.12546
 35 Pd    0.00305   -0.01508    0.09424
 36 Pd   -0.03380   -0.01736    0.01884
 37 Pd   -0.12580    0.04680   -0.02184
 38 Pd   -0.10973   -0.00205   -0.03290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.339378    0.009292   10.093287    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130974    2.215540   10.141060    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617289    3.988148   10.758479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777043    1.851666   10.909703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274854    3.647206   11.604398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459815    1.456884   11.631069    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951092    3.295618   12.546405    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162435    1.131165   12.529144    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678401    2.915908   13.358842    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895823    0.751592   13.368587    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.354427    2.578129   14.153920    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.555027    0.370244   14.170613    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.108935    2.185498   15.017573    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294868    0.016932   15.023262    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791732    1.828559   15.828212    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568172    4.044268   15.829676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476407    1.471615   16.645985    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290603    3.657676   16.633220    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238917    1.128012   17.528707    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000859    3.303906   17.611641    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929160    0.697707   18.282989    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711351    2.916543   18.265918    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560537    0.376051   19.058718    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366453    2.566770   19.026656    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847263    4.366386   10.090980    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686576    6.606260   10.055399    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387216    6.229031   10.771325    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010339    5.830567   11.626434    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758979    5.494638   12.516908    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479991    5.141303   13.353681    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186525    4.762628   14.162777    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682829    6.595600   15.023950    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.900403    4.370364   15.026583    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381354    6.231450   15.818415    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097024    5.859980   16.632140    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800871    5.508274   17.515102    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473957    5.109996   18.244707    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094710    4.795764   19.011046    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891125    6.951543   18.952414    ( 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 06:39:23  -114.606369  -1.88
iter:   2 06:40:05  -134.624167  -1.58  -2.02
iter:   3 06:40:47  -114.157130  -2.08  -1.59
iter:   4 06:41:31  -112.452515  -2.61  -2.17
iter:   5 06:42:13  -112.369894  -3.34  -2.68
iter:   6 06:42:56  -112.374971c -3.84  -2.80
iter:   7 06:43:39  -112.343210c -4.33  -2.84
iter:   8 06:44:22  -112.334754c -4.14  -2.98
iter:   9 06:45:07  -112.333263c -4.63  -3.16
iter:  10 06:45:47  -112.330938c -5.01  -3.25
iter:  11 06:46:31  -112.329679c -4.96  -3.38
iter:  12 06:47:14  -112.329137c -5.19  -3.53
iter:  13 06:47:56  -112.330175c -5.39  -3.64
iter:  14 06:48:37  -112.329082c -5.83  -3.71
iter:  15 06:49:22  -112.328889c -5.81  -3.64
iter:  16 06:50:06  -112.328987c -6.08  -3.97
iter:  17 06:50:48  -112.328887c -6.37  -4.02c
iter:  18 06:51:30  -112.328877c -6.46  -4.08c
iter:  19 06:52:12  -112.328721c -6.54  -4.16c
iter:  20 06:52:56  -112.328901c -7.05  -4.28c
iter:  21 06:53:38  -112.328717c -6.83  -4.25c
iter:  22 06:54:19  -112.328795c -7.05  -4.42c
iter:  23 06:55:02  -112.328827c -7.40c -4.81c

Converged after 23 iterations.

Dipole moment: (0.289449, 0.343782, 0.053869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.281717
Potential:      +26.150701
External:        +0.000000
XC:             +57.667846
Entropy (-ST):   -2.154437
Local:           -2.788439
--------------------------
Free energy:   -113.406046
Extrapolated:  -112.328827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42199    1.43098
  0   291     -0.37572    1.22580
  0   292     -0.37020    1.19947
  0   293     -0.33996    1.05093

  1   290     -0.40058    1.33999
  1   291     -0.36761    1.18701
  1   292     -0.33851    1.04368
  1   293     -0.31211    0.91195


Fermi level: -0.32977

No gap

Forces in eV/Ang:
  0 Au    0.04329    0.01453    0.00723
  1 Pd   -0.00409   -0.02733    0.02871
  2 Au   -0.05452    0.03008   -0.01269
  3 Pd    0.01308    0.00878    0.03530
  4 Pd   -0.02275   -0.01486    0.02186
  5 Pd    0.02059   -0.00622    0.01959
  6 Pd   -0.00060   -0.01763    0.05315
  7 Pd    0.00878   -0.00468    0.04016
  8 Pd    0.00012    0.03280   -0.00772
  9 Pd   -0.01734   -0.00026    0.01531
 10 Au    0.00037   -0.04026   -0.04604
 11 Pd    0.03323    0.01648   -0.07171
 12 Pd    0.00484    0.03008    0.06324
 13 Au   -0.01307    0.00670   -0.03991
 14 Pd    0.01432   -0.01756    0.00943
 15 Pd    0.05046   -0.03532   -0.04145
 16 Pd    0.04373   -0.03667   -0.06428
 17 Pd    0.02840   -0.02446   -0.04172
 18 Pd    0.00348   -0.01448   -0.04846
 19 Au    0.00395    0.06106    0.06177
 20 Pd   -0.02222    0.02225    0.03401
 21 Pd   -0.00051    0.00650    0.04851
 22 Pd    0.00194   -0.00184   -0.02243
 23 Pd    0.00018    0.01272    0.01205
 24 Pd    0.03345    0.03949    0.01651
 25 Pd   -0.01317   -0.00627    0.03238
 26 Au   -0.01028   -0.00946   -0.00806
 27 Pd    0.02585    0.03250    0.04129
 28 Au   -0.00756   -0.01510    0.02165
 29 Pd   -0.01194   -0.00182   -0.09631
 30 Au   -0.02285    0.01949   -0.07698
 31 Pd    0.02378   -0.04298   -0.00157
 32 Pd   -0.00969    0.01488    0.03334
 33 Pd    0.00945   -0.03166   -0.06560
 34 Pd    0.00175   -0.02996   -0.06209
 35 Pd   -0.03263   -0.00300    0.01501
 36 Pd   -0.02658   -0.01082   -0.00155
 37 Pd   -0.03814    0.02393    0.01681
 38 Pd   -0.05580    0.01795    0.08952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.351510    0.011972   10.095870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136143    2.213696   10.149993    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613278    3.989461   10.745034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778163    1.854532   10.916353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269642    3.644799   11.597382    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459766    1.455388   11.626375    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949173    3.295483   12.557268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160438    1.132022   12.537013    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678270    2.920420   13.357143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893613    0.751026   13.371624    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352951    2.574659   14.146722    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557586    0.371195   14.160989    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.111603    2.189395   15.030974    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294462    0.019050   15.021278    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792671    1.826863   15.833782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573131    4.040857   15.826899    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482112    1.467280   16.638530    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296575    3.653197   16.625886    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246830    1.130021   17.529856    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.004958    3.312342   17.635850    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930147    0.697616   18.290370    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712643    2.916071   18.273102    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556675    0.377156   19.054542    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364693    2.568928   19.023910    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850097    4.369113   10.095017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687696    6.605112   10.059040    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384606    6.227114   10.759295    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007457    5.832221   11.625442    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757664    5.492700   12.517891    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477986    5.141390   13.339214    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185040    4.764848   14.152995    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685982    6.590126   15.027474    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.900720    4.370475   15.036141    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384033    6.226897   15.811427    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100037    5.854307   16.621768    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799927    5.508415   17.524678    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468899    5.107018   18.243651    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080849    4.802266   19.007645    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.875829    6.952989   18.952460    ( 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 06:56:06  -112.660963  -2.73
iter:   2 06:56:52  -118.688928  -2.31  -2.41
iter:   3 06:57:38  -112.672558  -2.77  -1.85
iter:   4 06:58:23  -112.367175  -3.46  -2.52
iter:   5 06:59:09  -112.346880  -4.13  -3.05
iter:   6 06:59:55  -112.345880c -4.86  -3.32
iter:   7 07:00:42  -112.344696c -4.97  -3.42
iter:   8 07:01:29  -112.344051c -5.17  -3.58
iter:   9 07:02:16  -112.344471c -5.65  -3.69
iter:  10 07:03:02  -112.343574c -5.96  -3.75
iter:  11 07:03:48  -112.343401c -6.07  -3.88
iter:  12 07:04:36  -112.343529c -5.92  -3.97
iter:  13 07:05:22  -112.343440c -6.51  -4.02c
iter:  14 07:06:08  -112.343353c -6.60  -4.15c
iter:  15 07:06:54  -112.343301c -6.75  -4.37c
iter:  16 07:07:40  -112.343293c -7.14  -4.54c
iter:  17 07:08:27  -112.343234c -7.45c -4.63c

Converged after 17 iterations.

Dipole moment: (-0.031412, -0.010989, 0.094218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.581479
Potential:      +26.344473
External:        +0.000000
XC:             +57.742816
Entropy (-ST):   -2.147601
Local:           -2.775244
--------------------------
Free energy:   -113.417035
Extrapolated:  -112.343234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42677    1.43387
  0   291     -0.38027    1.22805
  0   292     -0.37462    1.20109
  0   293     -0.34314    1.04645

  1   290     -0.40561    1.34420
  1   291     -0.37064    1.18194
  1   292     -0.34111    1.03634
  1   293     -0.31443    0.90325


Fermi level: -0.33384

No gap

Forces in eV/Ang:
  0 Au    0.00359    0.01134    0.00659
  1 Pd   -0.00423   -0.00556    0.01662
  2 Au   -0.02807    0.00055    0.01288
  3 Pd    0.00378   -0.00224    0.02160
  4 Pd    0.00052   -0.01076    0.02241
  5 Pd    0.01917    0.00336    0.00568
  6 Pd    0.00313   -0.01676    0.01120
  7 Pd    0.03428   -0.00382    0.01626
  8 Pd   -0.00637    0.00975    0.00783
  9 Pd   -0.00765    0.01139    0.01990
 10 Au    0.01330    0.01371   -0.03099
 11 Pd   -0.01110    0.01514   -0.05604
 12 Pd    0.01057    0.00902    0.02333
 13 Au    0.02978   -0.01461   -0.03328
 14 Pd    0.02060   -0.00859    0.00743
 15 Pd    0.03402   -0.03391   -0.02711
 16 Pd    0.00769   -0.01463   -0.01750
 17 Pd    0.00422   -0.00104   -0.00966
 18 Pd   -0.03245   -0.03512   -0.01658
 19 Au   -0.01651    0.02712    0.02788
 20 Pd   -0.02206    0.01599    0.00398
 21 Pd    0.00975   -0.00188    0.01191
 22 Pd    0.00707   -0.00552   -0.04390
 23 Pd    0.01030    0.00101   -0.00236
 24 Pd    0.00017    0.01830    0.00962
 25 Pd   -0.00652    0.01449    0.02221
 26 Au    0.01850    0.00061    0.01392
 27 Pd    0.03775    0.01612    0.01716
 28 Au   -0.02225   -0.00154    0.03765
 29 Pd    0.00649   -0.00918   -0.06009
 30 Au   -0.03799   -0.00531   -0.05343
 31 Pd    0.01072   -0.02970   -0.00763
 32 Pd    0.00203    0.00620    0.01070
 33 Pd   -0.00464   -0.01526   -0.04419
 34 Pd   -0.00947    0.00103    0.00881
 35 Pd   -0.02850    0.01455   -0.00084
 36 Pd   -0.01844    0.00024   -0.02514
 37 Pd   -0.00989    0.01476    0.01818
 38 Pd   -0.02130    0.01185    0.05202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.357254    0.014682   10.097921    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138485    2.212777   10.156261    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608612    3.989805   10.740478    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778968    1.855446   10.922198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267182    3.642539   11.596254    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462103    1.455406   11.624161    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948797    3.293781   12.563300    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164053    1.131728   12.542886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677345    2.923804   13.357178    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891729    0.751807   13.375447    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.354449    2.575699   14.139660    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556769    0.373259   14.149367    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.114254    2.192374   15.040259    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.298625    0.017814   15.016242    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795732    1.825400   15.838345    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579427    4.034787   15.822820    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485091    1.463762   16.633509    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299768    3.651254   16.621212    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246289    1.126318   17.529295    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.004822    3.318973   17.651095    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927980    0.699479   18.293859    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714649    2.915348   18.277197    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555433    0.377004   19.046345    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365311    2.569862   19.021909    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850700    4.372212   10.098281    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687978    6.606601   10.063752    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.385770    6.226115   10.755312    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010983    5.834671   11.626545    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.754218    5.491753   12.523031    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477900    5.140153   13.324294    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.179657    4.764817   14.142247    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.688560    6.584018   15.028459    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.901027    4.370955   15.042240    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384732    6.223102   15.803090    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100158    5.852064   16.618782    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796133    5.510683   17.529262    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463991    5.105861   18.239341    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.072939    4.807332   19.008360    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.866018    6.955099   18.957910    ( 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 07:09:36  -112.479915  -2.94
iter:   2 07:10:14  -115.312580  -2.70  -2.59
iter:   3 07:10:57  -112.412059  -3.12  -2.01
iter:   4 07:11:45  -112.353265  -3.91  -2.87
iter:   5 07:12:31  -112.352916c -4.71  -3.40
iter:   6 07:13:17  -112.352666c -5.03  -3.35
iter:   7 07:14:04  -112.351540c -5.17  -3.56
iter:   8 07:14:51  -112.351245c -5.72  -3.76
iter:   9 07:15:37  -112.351128c -5.87  -3.87
iter:  10 07:16:23  -112.350686c -5.98  -3.97
iter:  11 07:17:10  -112.350966c -6.34  -4.12c
iter:  12 07:17:56  -112.350718c -6.55  -4.03c
iter:  13 07:18:42  -112.350627c -6.63  -4.29c
iter:  14 07:19:28  -112.350702c -7.08  -4.47c
iter:  15 07:20:15  -112.350630c -7.12  -4.45c
iter:  16 07:21:00  -112.350673c -7.27  -4.53c
iter:  17 07:21:46  -112.350671c -7.75c -4.70c

Converged after 17 iterations.

Dipole moment: (-0.217113, -0.208280, 0.116777) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.569847
Potential:      +26.336323
External:        +0.000000
XC:             +57.732082
Entropy (-ST):   -2.143604
Local:           -2.777426
--------------------------
Free energy:   -113.422473
Extrapolated:  -112.350671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42945    1.43898
  0   291     -0.38190    1.22908
  0   292     -0.37645    1.20310
  0   293     -0.34451    1.04626

  1   290     -0.40765    1.34695
  1   291     -0.37090    1.17637
  1   292     -0.34133    1.03036
  1   293     -0.31508    0.89945


Fermi level: -0.33525

No gap

Forces in eV/Ang:
  0 Au   -0.01549    0.00789   -0.00165
  1 Pd   -0.00341    0.00899    0.00282
  2 Au   -0.00237   -0.00411    0.01545
  3 Pd    0.00330   -0.00696    0.00840
  4 Pd    0.01685    0.00171   -0.00838
  5 Pd    0.00838    0.00649   -0.00782
  6 Pd    0.00517   -0.00553   -0.00294
  7 Pd    0.02852    0.00635   -0.01030
  8 Pd   -0.00425   -0.00654    0.02052
  9 Pd    0.00363    0.00965    0.02613
 10 Au    0.00641   -0.00721    0.00321
 11 Pd   -0.00444    0.01398   -0.00844
 12 Pd    0.01540   -0.00305    0.01131
 13 Au   -0.01006   -0.00396    0.01488
 14 Pd    0.00121   -0.00156    0.00316
 15 Pd    0.00050   -0.00675   -0.01137
 16 Pd    0.00618   -0.00554   -0.01776
 17 Pd   -0.00002    0.00941    0.01600
 18 Pd   -0.02634   -0.01761   -0.00506
 19 Au   -0.02163   -0.01422    0.00294
 20 Pd   -0.01495    0.00793   -0.01957
 21 Pd   -0.00251    0.00328   -0.01230
 22 Pd   -0.00099   -0.00675   -0.03607
 23 Pd    0.00935    0.00082   -0.01093
 24 Pd   -0.01349    0.00003    0.00422
 25 Pd    0.00460    0.00790    0.01778
 26 Au    0.02542    0.00073    0.00530
 27 Pd    0.01063   -0.00129   -0.00744
 28 Au    0.00534   -0.01167    0.01280
 29 Pd   -0.00552    0.00374   -0.01111
 30 Au    0.00451    0.01219    0.00322
 31 Pd    0.01586   -0.00758    0.00552
 32 Pd   -0.00659   -0.01262    0.01391
 33 Pd   -0.01211   -0.00187   -0.02865
 34 Pd   -0.01357    0.00583    0.00883
 35 Pd   -0.00544    0.00236   -0.01314
 36 Pd   -0.00247    0.00610   -0.03238
 37 Pd   -0.00775    0.00522    0.00892
 38 Pd   -0.00340    0.00968    0.02020

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.312    19.311   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.433    94.433   1.5% ||
Hamiltonian:                                15.567     0.134   0.0% |
 Atomic:                                     2.227     1.150   0.0% |
  XC Correction:                             1.077     1.077   0.0% |
 Calculate atomic Hamiltonians:              8.191     8.191   0.1% |
 Communicate:                                0.066     0.066   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.897     4.897   0.1% |
LCAO initialization:                        74.229     0.634   0.0% |
 LCAO eigensolver:                           6.073     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           0.473     0.473   0.0% |
  Potential matrix:                          5.451     5.451   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              65.796    65.796   1.0% |
 Set positions (LCAO WFS):                   1.727     0.280   0.0% |
  Basic WFS set positions:                   0.015     0.015   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.940     0.940   0.0% |
  ST tci:                                    0.356     0.356   0.0% |
  mktci:                                     0.135     0.135   0.0% |
PWDescriptor:                                0.676     0.676   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                6100.602    93.187   1.5% ||
 Davidson:                                5170.945   976.405  15.4% |-----|
  Apply H:                                 547.464   533.493   8.4% |--|
   HMM T:                                   13.971    13.971   0.2% |
  Subspace diag:                           912.571     0.044   0.0% |
   calc_h_matrix:                          686.524   134.706   2.1% ||
    Apply H:                               551.818   536.955   8.5% |--|
     HMM T:                                 14.863    14.863   0.2% |
   diagonalize:                             15.780    15.780   0.2% |
   rotate_psi:                             210.222   210.222   3.3% ||
  calc. matrices:                         1910.073   824.904  13.0% |----|
   Apply H:                               1085.169  1057.551  16.7% |------|
    HMM T:                                  27.618    27.618   0.4% |
  diagonalize:                             464.799   464.799   7.3% |--|
  rotate_psi:                              359.633   359.633   5.7% |-|
 Density:                                  512.269     0.009   0.0% |
  Atomic density matrices:                   1.632     1.632   0.0% |
  Mix:                                     218.657   218.657   3.4% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          291.871   291.862   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              305.929     2.351   0.0% |
  Atomic:                                   37.235    13.294   0.2% |
   XC Correction:                           23.942    23.942   0.4% |
  Calculate atomic Hamiltonians:           166.839   166.839   2.6% ||
  Communicate:                               0.303     0.303   0.0% |
  Poisson:                                   1.128     1.128   0.0% |
  XC 3D grid:                               98.074    98.074   1.5% ||
 Orthonormalize:                            18.271     0.003   0.0% |
  calc_s_matrix:                             2.468     2.468   0.0% |
  inverse-cholesky:                          0.680     0.680   0.0% |
  projections:                              10.885    10.885   0.2% |
  rotate_psi_s:                              4.234     4.234   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.759    37.759   0.6% |
-------------------------------------------------------------------
Total:                                              6342.618 100.0%

Memory usage: 927.99 MiB
Date: Mon Mar 27 07:22:03 2023
