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

User:   lacmarco@node027.cluster
Date:   Sun Mar 26 22:09:45 2023
Arch:   x86_64
Pid:    81917
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 171.76 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 Au     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)

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 22:11:21  -140.252387
iter:   2 22:11:50  -131.970238  -1.32  -1.21
iter:   3 22:12:22  -142.450542  -1.44  -1.26
iter:   4 22:12:55  -127.154735  -1.34  -1.22
iter:   5 22:13:29  -119.302035  -0.61  -1.33
iter:   6 22:14:01  -113.342042  -1.70  -1.72
iter:   7 22:14:34  -110.541048  -2.09  -1.82
iter:   8 22:15:05  -109.386046  -2.13  -1.86
iter:   9 22:15:37  -109.986998  -2.26  -1.97
iter:  10 22:16:10  -108.961711  -2.54  -2.02
iter:  11 22:16:42  -108.830554  -3.06  -2.17
iter:  12 22:17:16  -108.719821c -3.31  -2.24
iter:  13 22:17:49  -108.643318c -2.97  -2.34
iter:  14 22:18:20  -108.545424c -3.30  -2.41
iter:  15 22:18:53  -108.706299c -3.64  -2.60
iter:  16 22:19:23  -108.504865c -3.81  -2.47
iter:  17 22:19:58  -108.489688c -3.66  -2.82
iter:  18 22:20:31  -108.489684c -4.21  -3.10
iter:  19 22:21:05  -108.489298c -4.71  -3.18
iter:  20 22:21:35  -108.489677c -5.22  -3.24
iter:  21 22:22:09  -108.490270c -5.44  -3.25
iter:  22 22:22:44  -108.489779c -5.63  -3.25
iter:  23 22:23:16  -108.488820c -5.08  -3.31
iter:  24 22:23:49  -108.488468c -5.41  -3.48
iter:  25 22:24:22  -108.488468c -5.99  -3.73
iter:  26 22:24:56  -108.488392c -6.10  -3.88
iter:  27 22:25:29  -108.488936c -6.13  -4.02c
iter:  28 22:26:01  -108.488390c -6.53  -3.78
iter:  29 22:26:33  -108.488348c -6.68  -4.07c
iter:  30 22:27:06  -108.488396c -6.83  -4.20c
iter:  31 22:27:37  -108.488369c -7.12  -4.29c
iter:  32 22:28:10  -108.488384c -7.23  -4.38c
iter:  33 22:28:42  -108.488362c -7.32  -4.46c
iter:  34 22:29:15  -108.488426c -7.64c -4.61c

Converged after 34 iterations.

Dipole moment: (-0.125427, -1.644908, 0.220143) |e|*Ang

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

Kinetic:       -176.854151
Potential:      +18.622303
External:        +0.000000
XC:             +53.510887
Entropy (-ST):   -2.111026
Local:           -2.711952
--------------------------
Free energy:   -109.543939
Extrapolated:  -108.488426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47442    1.43761
  0   283     -0.44602    1.31608
  0   284     -0.41270    1.15930
  0   285     -0.38938    1.04406

  1   282     -0.44856    1.32748
  1   283     -0.42409    1.21426
  1   284     -0.39576    1.07582
  1   285     -0.37782    0.98628


Fermi level: -0.38056

No gap

Forces in eV/Ang:
  0 Pd    0.28676    0.09910    0.47890
  1 Pd    0.06419   -0.11214    0.39290
  2 Pd    0.06958    0.06074   -0.06888
  3 Pd   -0.04790    0.03119   -0.07526
  4 Pd    0.07614   -0.06985   -0.44059
  5 Au    0.06246    0.03604   -0.83937
  6 Pd   -0.10023    0.01645   -0.02956
  7 Pd   -0.07113    0.02139   -0.10348
  8 Pd   -0.11479    0.25316    0.12272
  9 Au   -0.31432    0.23740   -0.11428
 10 Pd    0.12811   -0.04242    0.28874
 11 Au    0.22273    0.25588    0.24537
 12 Pd   -0.06573   -0.07307   -0.27150
 13 Pd    0.20193   -0.00396   -0.04322
 14 Pd    0.04205    0.12335    0.14817
 15 Pd   -0.06443   -0.01865    0.10802
 16 Pd   -0.04073    0.10118    0.15056
 17 Pd   -0.16260    0.08984    0.17386
 18 Au   -0.09108   -0.16240    0.58368
 19 Au    0.18665    0.18553    0.63665
 20 Pd    0.19001   -0.21012   -0.01136
 21 Pd    0.18649   -0.12078   -0.05428
 22 Pd   -0.00188    0.02421   -0.28257
 23 Pd   -0.23051    0.08610   -0.33210
 24 Au   -0.08754   -0.07058   -0.24986
 25 Pd   -0.02135    0.06097   -0.03267
 26 Pd   -0.06501   -0.16616   -0.36108
 27 Pd    0.01552   -0.14357   -0.36084
 28 Pd   -0.19539   -0.02937    0.15193
 29 Au   -0.29154   -0.36298   -0.00118
 30 Au    0.30383   -0.24253    0.08857
 31 Pd   -0.10526   -0.09776    0.17495
 32 Pd    0.18823    0.06877   -0.14935
 33 Pd   -0.06985    0.09441    0.43434
 34 Pd    0.04574    0.17200    0.35316
 35 Pd    0.19269   -0.08443    0.01255
 36 Pd    0.03295   -0.02159   -0.14247
 37 Pd   -0.35254    0.02193   -0.50343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308325    0.009910   10.116904    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080900    2.186998   10.108304    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594358    4.036129   10.881351    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787777    1.834963   10.880713    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287263    3.656702   11.663405    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491062    1.469079   11.623528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961874    3.298963   12.523733    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169953    1.101245   12.516342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678505    2.956266   13.358187    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.863720    0.756477   13.334487    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395043    2.560338   14.194014    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609673    0.391957   14.189677    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067909    2.190905   14.957216    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299842   -0.000396   14.980043    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796773    1.844179   15.818408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580957    4.028190   15.814392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480743    1.475593   16.637872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263389    3.672670   16.640202    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.167957    1.082866   17.500409    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990563    3.315871   17.505707    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914152    0.711726   18.260130    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708633    2.918872   18.255839    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587212    0.368790   19.052235    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359182    2.573191   19.047281    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860560    4.389366   10.044028    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662012    6.600732   10.065746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375732    6.211652   10.852131    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.076033    5.847542   11.671380    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747191    5.492593   12.541883    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.455662    5.092863   13.345797    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.207449    4.738540   14.173997    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653620    6.584860   15.001861    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888137    4.403301   14.969431    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375248    6.237708   15.847025    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079055    5.879099   16.658132    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786000    5.487087   17.443296    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488111    5.127003   18.247020    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141811    4.764986   19.030149    ( 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 22:30:08  -117.728788  -1.36
iter:   2 22:30:42  -157.618847  -1.02  -1.74
iter:   3 22:31:13  -114.352102  -1.54  -1.37
iter:   4 22:31:45  -110.237695  -2.13  -1.92
iter:   5 22:32:16  -109.334665  -2.58  -2.18
iter:   6 22:32:50  -109.023808  -3.44  -2.30
iter:   7 22:33:20  -108.878358  -2.88  -2.48
iter:   8 22:33:53  -108.831929c -3.90  -2.61
iter:   9 22:34:27  -108.799445c -3.57  -2.73
iter:  10 22:34:59  -108.796888c -3.96  -2.90
iter:  11 22:35:29  -108.832286c -4.36  -2.99
iter:  12 22:36:04  -108.792939c -4.64  -2.79
iter:  13 22:36:38  -108.789764c -4.44  -3.08
iter:  14 22:37:09  -108.789689c -4.76  -3.24
iter:  15 22:37:41  -108.789854c -5.22  -3.35
iter:  16 22:38:15  -108.788759c -5.10  -3.45
iter:  17 22:38:49  -108.789298c -5.11  -3.65
iter:  18 22:39:23  -108.790429c -5.58  -3.55
iter:  19 22:39:56  -108.787987c -5.56  -3.43
iter:  20 22:40:29  -108.787840c -5.88  -3.85
iter:  21 22:41:03  -108.787743c -6.33  -4.01c
iter:  22 22:41:35  -108.787771c -6.51  -4.14c
iter:  23 22:42:08  -108.787812c -6.70  -4.17c
iter:  24 22:42:41  -108.787885c -6.64  -4.29c
iter:  25 22:43:15  -108.787850c -7.05  -4.34c
iter:  26 22:43:49  -108.787854c -7.29  -4.46c
iter:  27 22:44:21  -108.787851c -7.53c -4.74c

Converged after 27 iterations.

Dipole moment: (0.016644, -2.295113, 0.305289) |e|*Ang

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

Kinetic:       -182.768295
Potential:      +23.620692
External:        +0.000000
XC:             +54.121153
Entropy (-ST):   -2.108521
Local:           -2.707139
--------------------------
Free energy:   -109.842111
Extrapolated:  -108.787851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47968    1.41400
  0   283     -0.45039    1.28578
  0   284     -0.42182    1.14996
  0   285     -0.39751    1.02954

  1   282     -0.45239    1.29492
  1   283     -0.43151    1.19696
  1   284     -0.40829    1.08328
  1   285     -0.38931    0.98858


Fermi level: -0.39160

No gap

Forces in eV/Ang:
  0 Pd    0.24045    0.02608    0.14827
  1 Pd    0.06952   -0.05561    0.15888
  2 Pd   -0.05121    0.05600   -0.10375
  3 Pd    0.04143    0.03791   -0.02579
  4 Pd   -0.03064    0.03504   -0.19999
  5 Au   -0.14505    0.03786   -0.30175
  6 Pd   -0.00907    0.08928   -0.09398
  7 Pd   -0.18593    0.01506    0.05791
  8 Pd   -0.01847   -0.12611   -0.04593
  9 Au    0.14686   -0.10579    0.03969
 10 Pd    0.03708   -0.01614   -0.01632
 11 Au   -0.05253   -0.10061   -0.12693
 12 Pd    0.00801   -0.04045    0.23815
 13 Pd    0.04622   -0.00280    0.06732
 14 Pd   -0.12456    0.03621    0.03999
 15 Pd    0.00499   -0.01094    0.04163
 16 Pd    0.07987   -0.01443   -0.01212
 17 Pd    0.11025   -0.05182   -0.05854
 18 Au    0.10265    0.05804    0.29054
 19 Au    0.04201   -0.03372    0.24788
 20 Pd    0.01217   -0.03124    0.03828
 21 Pd    0.04080   -0.04379    0.04228
 22 Pd    0.01620    0.06842   -0.03228
 23 Pd   -0.15862    0.05973   -0.08097
 24 Au    0.02590   -0.08531   -0.15045
 25 Pd    0.03929   -0.06797    0.00871
 26 Pd   -0.03355    0.00345   -0.02191
 27 Pd   -0.16888   -0.03430   -0.10614
 28 Pd   -0.11601    0.02887   -0.08167
 29 Au    0.19896    0.14424    0.00007
 30 Au   -0.06566    0.12880    0.01331
 31 Pd    0.01620    0.07059    0.06067
 32 Pd   -0.01564   -0.03249    0.13562
 33 Pd    0.02989   -0.04300   -0.10231
 34 Pd    0.11519    0.03363    0.07232
 35 Pd    0.11764   -0.07775    0.06649
 36 Pd   -0.09443    0.00333    0.02001
 37 Pd   -0.27438    0.04397   -0.20823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344729    0.015715   10.147599    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090914    2.177327   10.137912    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590171    4.044443   10.867140    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791393    1.840319   10.875594    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285700    3.658960   11.627610    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475528    1.474562   11.564753    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958061    3.310022   12.511757    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145914    1.103619   12.520400    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673176    2.948188   13.356078    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872595    0.750385   13.336085    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402948    2.557262   14.199956    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609509    0.386984   14.181290    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067066    2.184103   14.978109    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310847   -0.000837   14.986865    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783117    1.851849   15.827205    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579791    4.026381   15.822289    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489124    1.476640   16.640541    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272054    3.668964   16.637990    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177671    1.085331   17.550872    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000651    3.316927   17.552545    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920785    0.702277   18.264369    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718572    2.910371   18.259382    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589086    0.377582   19.040685    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334038    2.582639   19.028593    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861249    4.377300   10.019327    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666099    6.594319   10.065890    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369970    6.207527   10.839671    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056386    5.839547   11.648916    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728070    5.495222   12.536323    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.471351    5.100097   13.345773    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.207938    4.747227   14.177996    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652673    6.590581   15.013846    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.891417    4.401317   14.981472    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376894    6.235175   15.846721    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093994    5.887791   16.676367    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805241    5.475541   17.451540    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477788    5.126810   18.245510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099578    4.770810   18.991659    ( 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 22:45:11  -112.549570  -1.80
iter:   2 22:45:46  -132.890083  -1.42  -1.93
iter:   3 22:46:19  -111.332400  -1.90  -1.56
iter:   4 22:46:51  -109.395054  -2.53  -2.12
iter:   5 22:47:23  -108.978995  -3.12  -2.42
iter:   6 22:47:56  -108.972693  -3.98  -2.69
iter:   7 22:48:30  -108.917557c -3.73  -2.74
iter:   8 22:49:02  -108.910830c -4.46  -2.95
iter:   9 22:49:36  -108.907389c -4.27  -3.01
iter:  10 22:50:13  -108.904118c -4.77  -3.16
iter:  11 22:50:48  -108.902877c -4.92  -3.25
iter:  12 22:51:24  -108.906092c -5.09  -3.35
iter:  13 22:52:00  -108.901148c -5.10  -3.23
iter:  14 22:52:34  -108.901430c -5.34  -3.57
iter:  15 22:53:11  -108.901290c -5.63  -3.62
iter:  16 22:53:45  -108.901110c -5.94  -3.77
iter:  17 22:54:22  -108.901003c -5.94  -3.92
iter:  18 22:54:58  -108.900872c -6.40  -3.98
iter:  19 22:55:32  -108.900729c -6.37  -4.12c
iter:  20 22:56:08  -108.900770c -6.73  -4.29c
iter:  21 22:56:45  -108.900706c -6.91  -4.19c
iter:  22 22:57:23  -108.900724c -7.25  -4.45c
iter:  23 22:57:59  -108.900752c -7.37  -4.56c
iter:  24 22:58:33  -108.900786c -7.41c -4.64c

Converged after 24 iterations.

Dipole moment: (-0.174808, -2.753169, 0.362157) |e|*Ang

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

Kinetic:       -184.778529
Potential:      +25.135931
External:        +0.000000
XC:             +54.488371
Entropy (-ST):   -2.096105
Local:           -2.698507
--------------------------
Free energy:   -109.948839
Extrapolated:  -108.900786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48753    1.39562
  0   283     -0.45852    1.26676
  0   284     -0.43422    1.15072
  0   285     -0.40757    1.01864

  1   282     -0.46165    1.28124
  1   283     -0.44203    1.18866
  1   284     -0.42075    1.08436
  1   285     -0.40206    0.99107


Fermi level: -0.40384

No gap

Forces in eV/Ang:
  0 Pd    0.13548   -0.02439   -0.02902
  1 Pd    0.07363   -0.03596    0.02056
  2 Pd   -0.05893    0.05897   -0.01791
  3 Pd    0.00172    0.00330   -0.01436
  4 Pd   -0.08546    0.01664   -0.06105
  5 Au   -0.08380    0.01894   -0.08792
  6 Pd   -0.01636    0.01216    0.07404
  7 Pd   -0.05828    0.05448    0.19746
  8 Pd    0.07802   -0.01394   -0.04554
  9 Au   -0.03115   -0.03056    0.01656
 10 Pd   -0.04395    0.01022   -0.11879
 11 Au    0.04082    0.02200   -0.12255
 12 Pd    0.03995    0.03029    0.14406
 13 Pd   -0.03079   -0.00328    0.10019
 14 Pd   -0.02540   -0.01857    0.00796
 15 Pd    0.04715   -0.03166   -0.08236
 16 Pd    0.05724   -0.08093   -0.14476
 17 Pd    0.10741   -0.06601   -0.14213
 18 Au    0.08933    0.04467    0.16783
 19 Au    0.00613   -0.02096    0.13559
 20 Pd    0.00422    0.01547    0.06449
 21 Pd   -0.06861   -0.02018    0.03858
 22 Pd   -0.00449    0.03561    0.02090
 23 Pd   -0.06208    0.04579    0.04587
 24 Au    0.02848   -0.04332   -0.08818
 25 Pd    0.07562   -0.05281    0.05772
 26 Pd   -0.01509    0.04083   -0.02568
 27 Pd   -0.12507    0.00945   -0.03301
 28 Pd    0.00614    0.00361   -0.04945
 29 Au    0.00612   -0.00561   -0.03209
 30 Au    0.01461    0.03481   -0.01695
 31 Pd    0.01579    0.01134   -0.00204
 32 Pd   -0.06437   -0.03799    0.10147
 33 Pd    0.05901   -0.02525   -0.11212
 34 Pd    0.12764   -0.00898   -0.03559
 35 Pd    0.01933   -0.03662    0.06734
 36 Pd   -0.09371    0.03289    0.01265
 37 Pd   -0.16445    0.05258   -0.01506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387224    0.016177   10.164954    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108058    2.165439   10.161105    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580212    4.058464   10.856761    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792488    1.843779   10.869767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272874    3.661412   11.594474    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456430    1.480613   11.510326    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952088    3.317196   12.517467    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.124733    1.113592   12.551455    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681074    2.946619   13.350050    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866424    0.746839   13.337479    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401777    2.556763   14.188869    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619585    0.392497   14.162417    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071845    2.184555   15.005555    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314382   -0.001617   15.004926    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773682    1.854473   15.834915    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585574    4.020286   15.814754    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501195    1.466124   16.621579    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290069    3.658453   16.617630    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194528    1.090714   17.609778    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009304    3.317240   17.605653    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927637    0.696904   18.276203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715435    2.901339   18.266116    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589196    0.387540   19.033997    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309080    2.595531   19.021765    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864553    4.363875    9.990151    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679442    6.584170   10.074456    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363910    6.209272   10.823946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028172    5.835005   11.627532    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.717119    5.496480   12.528617    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.474480    5.096372   13.340710    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.215563    4.752522   14.178631    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652950    6.593295   15.021878    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885970    4.395621   15.000302    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385715    6.231660   15.836312    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121519    5.893198   16.684957    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.820195    5.463170   17.466031    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458992    5.131518   18.244414    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.048804    4.782052   18.963460    ( 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 22:59:29  -110.165395  -1.84
iter:   2 23:00:06  -113.291828  -2.04  -2.15
iter:   3 23:00:41  -110.444443  -2.35  -1.95
iter:   4 23:01:19  -109.031188  -3.10  -2.17
iter:   5 23:01:55  -109.005333  -3.45  -2.79
iter:   6 23:02:31  -108.987422c -4.08  -2.81
iter:   7 23:03:05  -108.979579c -4.35  -2.97
iter:   8 23:03:41  -108.974701c -4.22  -3.09
iter:   9 23:04:18  -108.974262c -4.70  -3.28
iter:  10 23:04:53  -108.985416c -4.85  -3.34
iter:  11 23:05:27  -108.972818c -5.02  -3.09
iter:  12 23:06:03  -108.972750c -5.01  -3.52
iter:  13 23:06:39  -108.972495c -5.60  -3.59
iter:  14 23:07:12  -108.972279c -5.71  -3.73
iter:  15 23:07:45  -108.972175c -5.82  -3.88
iter:  16 23:08:19  -108.972107c -6.15  -4.01c
iter:  17 23:08:52  -108.972229c -6.47  -4.05c
iter:  18 23:09:24  -108.971971c -6.32  -3.94
iter:  19 23:09:59  -108.971988c -6.79  -4.23c
iter:  20 23:10:31  -108.971957c -6.98  -4.32c
iter:  21 23:11:02  -108.972007c -7.00  -4.39c
iter:  22 23:11:35  -108.972036c -7.15  -4.62c
iter:  23 23:12:09  -108.972046c -7.50c -4.79c

Converged after 23 iterations.

Dipole moment: (-1.032382, -2.818005, 0.370827) |e|*Ang

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

Kinetic:       -187.973961
Potential:      +27.692071
External:        +0.000000
XC:             +55.040274
Entropy (-ST):   -2.075032
Local:           -2.692913
--------------------------
Free energy:   -110.009562
Extrapolated:  -108.972046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50193    1.38796
  0   283     -0.47199    1.25405
  0   284     -0.44977    1.14752
  0   285     -0.42492    1.02435

  1   282     -0.47586    1.27203
  1   283     -0.45847    1.18978
  1   284     -0.43713    1.08522
  1   285     -0.41612    0.98036


Fermi level: -0.42005

No gap

Forces in eV/Ang:
  0 Pd    0.01430   -0.01903   -0.04865
  1 Pd    0.03190   -0.01310   -0.01382
  2 Pd   -0.03926   -0.00113   -0.01087
  3 Pd   -0.03977   -0.00166    0.01092
  4 Pd   -0.05797   -0.02421    0.02173
  5 Au    0.07090   -0.03535    0.00436
  6 Pd    0.01439   -0.00620    0.06752
  7 Pd   -0.00932    0.02107    0.08662
  8 Pd   -0.01726    0.00086   -0.03121
  9 Au   -0.01473    0.03166    0.03884
 10 Pd   -0.00624    0.05330   -0.11609
 11 Au   -0.03453   -0.00685   -0.11016
 12 Pd    0.01771    0.02007    0.08353
 13 Pd   -0.00125   -0.00251    0.06711
 14 Pd    0.06094   -0.05207   -0.02048
 15 Pd    0.03850   -0.03293   -0.04217
 16 Pd    0.03481   -0.02399   -0.03867
 17 Pd    0.01458   -0.04467   -0.04584
 18 Au    0.02464    0.03453    0.05874
 19 Au   -0.05829    0.01506    0.05570
 20 Pd    0.00890    0.01642    0.04924
 21 Pd   -0.05365   -0.00399   -0.01904
 22 Pd    0.00527    0.00168   -0.00653
 23 Pd    0.00788    0.02055    0.02068
 24 Au   -0.01093   -0.00027    0.02257
 25 Pd    0.03657    0.00383    0.04999
 26 Pd   -0.00330    0.05411   -0.00116
 27 Pd    0.02619    0.01752   -0.01384
 28 Pd   -0.02392   -0.01939    0.00254
 29 Au    0.00223    0.05507   -0.05409
 30 Au   -0.02782    0.01205   -0.07501
 31 Pd   -0.00135   -0.04055    0.00677
 32 Pd    0.01254   -0.02938    0.04126
 33 Pd    0.05273   -0.01508   -0.05839
 34 Pd    0.04149   -0.03706   -0.02882
 35 Pd   -0.04111    0.00545    0.02722
 36 Pd   -0.04893    0.00032   -0.05772
 37 Pd   -0.02360    0.04196    0.07387

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.401512    0.014767   10.166658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116476    2.160251   10.167906    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573194    4.061945   10.851779    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787903    1.844862   10.869315    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263265    3.658832   11.586058    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460440    1.477940   11.492199    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952113    3.318945   12.525686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.116924    1.118393   12.568200    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679429    2.946337   13.345145    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.863439    0.750253   13.342472    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401994    2.562956   14.173661    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.617708    0.392873   14.144887    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074672    2.186236   15.022535    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.316638   -0.002134   15.017302    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778337    1.849553   15.835110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591182    4.014764   15.809206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508568    1.461582   16.613958    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295639    3.650761   16.608398    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.201481    1.095840   17.635055    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.005144    3.319865   17.629260    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931283    0.696370   18.285005    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709690    2.897923   18.265154    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590075    0.390576   19.029884    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.302163    2.601743   19.020160    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863588    4.359898    9.984308    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686872    6.582300   10.082258    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361581    6.215497   10.818530    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024288    5.835114   11.618419    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.709486    5.494450   12.527392    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.476129    5.102338   13.332943    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.214398    4.755212   14.169955    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652416    6.588982   15.025994    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887469    4.390862   15.009791    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393958    6.229124   15.828291    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.133513    5.890936   16.685869    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.820346    5.460122   17.473031    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.448376    5.132333   18.236336    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.031015    4.790092   18.962063    ( 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 23:12:59  -109.113471  -2.54
iter:   2 23:13:30  -110.217546  -2.93  -2.66
iter:   3 23:14:05  -109.065398  -3.20  -2.19
iter:   4 23:14:40  -108.996655  -3.98  -2.80
iter:   5 23:15:13  -108.995979c -4.55  -3.25
iter:   6 23:15:47  -108.994094c -4.86  -3.27
iter:   7 23:16:23  -108.993111c -4.81  -3.43
iter:   8 23:16:56  -108.992612c -5.28  -3.63
iter:   9 23:17:30  -108.992354c -5.57  -3.70
iter:  10 23:18:05  -108.992188c -5.66  -3.85
iter:  11 23:18:41  -108.992536c -5.91  -3.99
iter:  12 23:19:14  -108.992236c -6.22  -3.85
iter:  13 23:19:47  -108.992209c -6.58  -4.14c
iter:  14 23:20:22  -108.992201c -6.52  -4.24c
iter:  15 23:20:57  -108.992167c -6.80  -4.32c
iter:  16 23:21:31  -108.992157c -7.10  -4.40c
iter:  17 23:22:05  -108.992143c -7.29  -4.44c
iter:  18 23:22:40  -108.992199c -7.26  -4.48c
iter:  19 23:23:14  -108.992142c -7.51c -4.31c

Converged after 19 iterations.

Dipole moment: (-1.239969, -2.608737, 0.345813) |e|*Ang

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

Kinetic:       -189.245585
Potential:      +28.726599
External:        +0.000000
XC:             +55.244402
Entropy (-ST):   -2.066222
Local:           -2.684446
--------------------------
Free energy:   -110.025253
Extrapolated:  -108.992142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50635    1.38560
  0   283     -0.47617    1.25031
  0   284     -0.45299    1.13893
  0   285     -0.43161    1.03292

  1   282     -0.48040    1.27001
  1   283     -0.46374    1.19119
  1   284     -0.44120    1.08071
  1   285     -0.41866    0.96819


Fermi level: -0.42502

No gap

Forces in eV/Ang:
  0 Pd    0.00161   -0.01271   -0.04138
  1 Pd   -0.01585    0.00149    0.00067
  2 Pd   -0.01316   -0.03396    0.01136
  3 Pd    0.00427   -0.00452    0.02746
  4 Pd    0.00456   -0.01122    0.01921
  5 Au    0.03857   -0.01588    0.01838
  6 Pd   -0.01258   -0.01289    0.02798
  7 Pd    0.04034   -0.01353   -0.00117
  8 Pd    0.00705    0.02569   -0.01935
  9 Au   -0.04817    0.02497    0.03828
 10 Pd   -0.02870    0.01458   -0.04806
 11 Au    0.02596    0.02552   -0.04476
 12 Pd    0.00856    0.00790    0.04795
 13 Pd   -0.01117    0.00875    0.02558
 14 Pd    0.04249   -0.03772    0.00847
 15 Pd    0.01768   -0.01195   -0.03577
 16 Pd    0.01745   -0.00725   -0.02367
 17 Pd   -0.00876    0.00755    0.01288
 18 Au   -0.00964   -0.00159    0.00717
 19 Au   -0.03956    0.01167    0.00577
 20 Pd    0.01268    0.00564   -0.00537
 21 Pd   -0.01668   -0.00012   -0.04282
 22 Pd    0.01426   -0.01344   -0.02324
 23 Pd    0.00784    0.01782    0.00482
 24 Au   -0.02364    0.01622    0.04277
 25 Pd   -0.01704    0.02478    0.04055
 26 Pd    0.01504    0.02283   -0.00702
 27 Pd    0.05248   -0.00240    0.00308
 28 Pd   -0.00574    0.00157    0.02682
 29 Au   -0.05232    0.02983   -0.03490
 30 Au    0.00741    0.00738   -0.04196
 31 Pd    0.00745   -0.03051    0.02361
 32 Pd    0.00851   -0.03028    0.02095
 33 Pd    0.02746   -0.00226   -0.02263
 34 Pd   -0.02359   -0.03268   -0.01890
 35 Pd   -0.04591    0.01027   -0.00867
 36 Pd    0.00887   -0.01858   -0.06301
 37 Pd    0.00035    0.03298    0.05391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.406141    0.012698   10.161676    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116885    2.158958   10.169965    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569260    4.058556   10.851569    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787382    1.844677   10.872796    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261012    3.656844   11.586094    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466077    1.475179   11.489562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950599    3.318060   12.531269    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.119434    1.117951   12.572930    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679878    2.948799   13.340935    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.857330    0.753790   13.349181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398322    2.566604   14.162744    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620010    0.395552   14.133385    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076667    2.187655   15.034733    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315754   -0.001139   15.024356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784706    1.843217   15.836211    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595135    4.011656   15.803066    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513234    1.459247   16.608620    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296594    3.649320   16.607166    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202608    1.097480   17.643275    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998690    3.321775   17.636625    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933754    0.697107   18.286888    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705860    2.896961   18.259477    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592258    0.389868   19.025920    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301009    2.605889   19.020428    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860410    4.360711    9.988112    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686844    6.584726   10.089781    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362864    6.220442   10.816519    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029524    5.834887   11.616365    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.706388    5.494225   12.530087    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.470916    5.108986   13.326218    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.214348    4.757725   14.161958    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653427    6.584163   15.030240    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888763    4.385381   15.015825    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400027    6.227845   15.822201    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134063    5.885926   16.683491    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814551    5.460461   17.474042    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.446226    5.130141   18.226068    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.025643    4.796759   18.968626    ( 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 23:24:04  -109.083712  -2.97
iter:   2 23:24:39  -110.922889  -2.90  -2.72
iter:   3 23:25:13  -109.009587  -3.28  -2.08
iter:   4 23:25:48  -109.003040  -4.23  -3.20
iter:   5 23:26:19  -109.002593c -4.94  -3.44
iter:   6 23:26:54  -109.002056c -5.17  -3.49
iter:   7 23:27:28  -109.001887c -5.21  -3.65
iter:   8 23:28:01  -109.001744c -5.72  -3.82
iter:   9 23:28:33  -109.001427c -5.79  -3.92
iter:  10 23:29:06  -109.001403c -6.05  -4.11c
iter:  11 23:29:39  -109.001352c -6.49  -4.18c
iter:  12 23:30:13  -109.001370c -6.73  -4.33c
iter:  13 23:30:44  -109.001397c -7.00  -4.46c
iter:  14 23:31:16  -109.001361c -6.94  -4.32c
iter:  15 23:31:49  -109.001364c -7.34  -4.63c
iter:  16 23:32:23  -109.001365c -7.62c -4.69c

Converged after 16 iterations.

Dipole moment: (-1.168231, -2.493163, 0.331952) |e|*Ang

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

Kinetic:       -189.123704
Potential:      +28.619797
External:        +0.000000
XC:             +55.218360
Entropy (-ST):   -2.063881
Local:           -2.683878
--------------------------
Free energy:   -110.033306
Extrapolated:  -109.001365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50686    1.38725
  0   283     -0.47624    1.25004
  0   284     -0.45184    1.13266
  0   285     -0.43228    1.03562

  1   282     -0.48098    1.27214
  1   283     -0.46372    1.19052
  1   284     -0.43996    1.07393
  1   285     -0.41681    0.95832


Fermi level: -0.42515

No gap

Forces in eV/Ang:
  0 Pd   -0.00264   -0.00358   -0.02517
  1 Pd   -0.01401    0.01055    0.00526
  2 Pd    0.00543   -0.01065   -0.00600
  3 Pd    0.00963   -0.00269    0.02031
  4 Pd    0.01107    0.01534    0.00304
  5 Au    0.01997   -0.00570   -0.00467
  6 Pd   -0.00671   -0.01448    0.00897
  7 Pd    0.01520   -0.00958   -0.00920
  8 Pd   -0.01043    0.00947   -0.00359
  9 Au   -0.01173    0.02342    0.02774
 10 Pd    0.01789    0.01539   -0.00824
 11 Au    0.01719    0.01368   -0.01502
 12 Pd   -0.01824    0.00384    0.01102
 13 Pd    0.01499    0.00770   -0.00590
 14 Pd    0.01669   -0.01327   -0.00032
 15 Pd    0.00233   -0.00197   -0.02186
 16 Pd    0.01126    0.01172   -0.00287
 17 Pd   -0.01126    0.01894    0.00937
 18 Au   -0.02110   -0.02200    0.01172
 19 Au   -0.01181   -0.00117    0.01556
 20 Pd   -0.00135   -0.00533   -0.00660
 21 Pd    0.00515    0.00313   -0.02882
 22 Pd    0.01116    0.00404   -0.02725
 23 Pd   -0.00537    0.00619   -0.00654
 24 Au   -0.00914   -0.00192    0.03146
 25 Pd   -0.00688    0.00335    0.02722
 26 Pd    0.00243   -0.01008   -0.00765
 27 Pd    0.02027   -0.00198   -0.00411
 28 Pd   -0.00951   -0.00177    0.03524
 29 Au   -0.01542    0.01494   -0.02383
 30 Au   -0.00228   -0.01423   -0.00848
 31 Pd   -0.00510   -0.01207    0.02852
 32 Pd   -0.00094   -0.02212   -0.00221
 33 Pd    0.00959    0.00123   -0.01930
 34 Pd   -0.02712   -0.01247    0.00049
 35 Pd   -0.01258    0.00304    0.00329
 36 Pd    0.00084   -0.00862   -0.04759
 37 Pd    0.00490    0.01713    0.02552

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.258    14.257   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.957    70.957   1.4% ||
Hamiltonian:                                12.293     0.055   0.0% |
 Atomic:                                     3.737     3.058   0.1% |
  XC Correction:                             0.680     0.680   0.0% |
 Calculate atomic Hamiltonians:              4.789     4.789   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.639     3.639   0.1% |
LCAO initialization:                        52.168     0.301   0.0% |
 LCAO eigensolver:                           3.667     0.001   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.016     0.016   0.0% |
  Distribute overlap matrix:                 0.135     0.135   0.0% |
  Orbital Layouts:                           0.204     0.204   0.0% |
  Potential matrix:                          3.262     3.262   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              47.326    47.326   1.0% |
 Set positions (LCAO WFS):                   0.874     0.216   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.422     0.422   0.0% |
  ST tci:                                    0.181     0.181   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.583     0.583   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                4789.493   212.440   4.3% |-|
 Davidson:                                3917.867   734.479  14.8% |-----|
  Apply H:                                 407.349   397.521   8.0% |--|
   HMM T:                                    9.828     9.828   0.2% |
  Subspace diag:                           694.056     0.034   0.0% |
   calc_h_matrix:                          522.005   115.784   2.3% ||
    Apply H:                               406.221   395.083   8.0% |--|
     HMM T:                                 11.137    11.137   0.2% |
   diagonalize:                             13.218    13.218   0.3% |
   rotate_psi:                             158.800   158.800   3.2% ||
  calc. matrices:                         1491.866   685.615  13.8% |-----|
   Apply H:                                806.251   786.692  15.8% |-----|
    HMM T:                                  19.559    19.559   0.4% |
  diagonalize:                             286.411   286.411   5.8% |-|
  rotate_psi:                              303.706   303.706   6.1% |-|
 Density:                                  392.795     0.006   0.0% |
  Atomic density matrices:                   0.991     0.991   0.0% |
  Mix:                                     154.952   154.952   3.1% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          236.732   236.725   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              252.823     1.326   0.0% |
  Atomic:                                   50.729    34.979   0.7% |
   XC Correction:                           15.750    15.750   0.3% |
  Calculate atomic Hamiltonians:           113.341   113.341   2.3% ||
  Communicate:                               1.491     1.491   0.0% |
  Poisson:                                   0.932     0.932   0.0% |
  XC 3D grid:                               85.004    85.004   1.7% ||
 Orthonormalize:                            13.569     0.003   0.0% |
  calc_s_matrix:                             2.362     2.362   0.0% |
  inverse-cholesky:                          0.207     0.207   0.0% |
  projections:                               7.385     7.385   0.1% |
  rotate_psi_s:                              3.613     3.613   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.109    29.109   0.6% |
-------------------------------------------------------------------
Total:                                              4968.898 100.0%

Memory usage: 886.05 MiB
Date: Sun Mar 26 23:32:34 2023
