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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 02:29:36 2023
Arch:   x86_64
Pid:    87551
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -7870601.771367

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.46 MiB
  Calculator: 459.91 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
              Pd             Pd    Pd          
              Au      Pd     Pd                
        Au             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             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 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 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 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 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 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:31:51  -142.682062
iter:   2 02:32:36  -132.905469  -1.29  -1.20
iter:   3 02:33:22  -129.880869  -1.57  -1.26
iter:   4 02:34:08  -167.678930  -0.80  -1.29
iter:   5 02:34:56  -126.433184  -0.78  -1.23
iter:   6 02:35:43  -115.445662  -1.67  -1.67
iter:   7 02:36:29  -112.412129  -1.83  -1.79
iter:   8 02:37:26  -112.590278  -2.28  -1.81
iter:   9 02:38:12  -110.263894  -2.06  -1.89
iter:  10 02:38:58  -109.925551  -2.49  -2.04
iter:  11 02:39:46  -109.910689  -3.01  -2.12
iter:  12 02:40:33  -109.699832c -3.19  -2.13
iter:  13 02:41:20  -109.684008c -3.19  -2.23
iter:  14 02:42:06  -109.643651c -3.06  -2.32
iter:  15 02:42:53  -109.486625c -3.16  -2.40
iter:  16 02:43:40  -109.488965c -3.88  -2.63
iter:  17 02:44:21  -109.458624c -3.69  -2.70
iter:  18 02:44:54  -109.458003c -4.31  -2.85
iter:  19 02:45:28  -109.442614c -3.97  -2.87
iter:  20 02:46:01  -109.439996c -4.82  -3.14
iter:  21 02:46:35  -109.439577c -4.92  -3.26
iter:  22 02:47:08  -109.439226c -5.23  -3.39
iter:  23 02:47:42  -109.439128c -5.70  -3.56
iter:  24 02:48:18  -109.439291c -5.53  -3.65
iter:  25 02:48:55  -109.439411c -5.99  -3.59
iter:  26 02:49:30  -109.438882c -5.89  -3.67
iter:  27 02:50:04  -109.438781c -6.35  -3.84
iter:  28 02:50:39  -109.438844c -6.43  -3.90
iter:  29 02:51:13  -109.438829c -6.39  -3.96
iter:  30 02:51:47  -109.438776c -6.49  -4.13c
iter:  31 02:52:22  -109.439018c -6.58  -4.11c
iter:  32 02:52:55  -109.438793c -7.05  -4.06c
iter:  33 02:53:27  -109.438753c -6.99  -4.36c
iter:  34 02:54:02  -109.438784c -7.27  -4.51c
iter:  35 02:54:37  -109.438778c -7.62c -4.72c

Converged after 35 iterations.

Dipole moment: (0.061770, -0.929881, 0.070841) |e|*Ang

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

Kinetic:       -185.329640
Potential:      +20.240405
External:        +0.000000
XC:             +59.650887
Entropy (-ST):   -2.187705
Local:           -2.906579
--------------------------
Free energy:   -110.532630
Extrapolated:  -109.438778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56244    1.48819
  0   285     -0.54551    1.42110
  0   286     -0.49783    1.20760
  0   287     -0.48635    1.15206

  1   284     -0.53264    1.36679
  1   285     -0.49245    1.18172
  1   286     -0.46618    1.05234
  1   287     -0.45249    0.98393


Fermi level: -0.45570

No gap

Forces in eV/Ang:
  0 Pd    0.19611    0.17936    0.55241
  1 Pd    0.01115   -0.11966    0.42288
  2 Pd    0.29008   -0.06063    0.02239
  3 Pd    0.03469   -0.05190    0.09986
  4 Pd   -0.05819   -0.04173   -0.18299
  5 Pd    0.00310    0.06389   -0.34517
  6 Pd   -0.26330   -0.20759    0.13232
  7 Pd   -0.12536    0.20724   -0.13976
  8 Pd    0.06677   -0.06275    0.02837
  9 Pd    0.02899    0.21164   -0.14781
 10 Pd    0.11749    0.15711    0.08721
 11 Au    0.04032   -0.01787    0.00769
 12 Pd   -0.09797    0.15850   -0.16693
 13 Pd   -0.12492    0.07922    0.12989
 14 Pd    0.02742    0.36077   -0.12219
 15 Pd    0.02608   -0.15323   -0.03389
 16 Pd    0.13538    0.03500   -0.15140
 17 Pd    0.16663    0.02788   -0.10888
 18 Pd   -0.06312    0.03009    0.18713
 19 Pd    0.00586    0.14559    0.13603
 20 Au   -0.23995    0.18263    0.52771
 21 Pd   -0.13588    0.21230   -0.14251
 22 Au    0.18528   -0.06626    0.35066
 23 Au    0.07245    0.13378    0.06422
 24 Au   -0.16567   -0.17167   -0.45226
 25 Pd    0.10502    0.17507   -0.04014
 26 Pd   -0.11350   -0.02000   -0.08347
 27 Pd   -0.30736   -0.02926   -0.27985
 28 Au    0.03569    0.01477    0.03227
 29 Pd    0.20304   -0.25996   -0.06075
 30 Pd    0.07081   -0.12844    0.01604
 31 Au   -0.08151   -0.00307    0.01028
 32 Pd   -0.17463   -0.19525    0.11235
 33 Pd    0.18357   -0.28070   -0.12200
 34 Pd    0.23793   -0.08288    0.12155
 35 Pd   -0.09238   -0.23186    0.09639
 36 Pd   -0.05012   -0.05821   -0.05795
 37 Pd   -0.14872   -0.13540   -0.51179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299260    0.017936   10.124254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075597    2.186246   10.111302    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616408    4.023992   10.890478    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796036    1.826654   10.898225    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273830    3.659513   11.689165    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485127    1.471864   11.672947    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945568    3.276559   12.539922    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164529    1.119830   12.512714    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696660    2.924674   13.348752    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898050    0.753902   13.331134    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393982    2.580292   14.173861    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591432    0.364581   14.165909    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064685    2.214062   14.967673    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267157    0.007922   14.997354    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795309    1.867921   15.791372    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590008    4.014732   15.800201    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498355    1.468975   16.607675    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296312    3.666474   16.611928    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170753    1.102115   17.460754    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972484    3.311877   17.455644    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871156    0.751001   18.314037    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676396    2.952179   18.247016    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.605928    0.359743   19.115557    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389478    2.577958   19.086914    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852748    4.379257   10.023788    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674648    6.612143   10.065000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370883    6.226268   10.879892    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043745    5.858973   11.679479    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.770300    5.497007   12.529917    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505120    5.103166   13.339840    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184146    4.749949   14.166744    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655996    6.594328   14.985393    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851851    4.376899   14.995600    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400590    6.200197   15.791390    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098275    5.853611   16.634971    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757492    5.472344   17.451680    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479804    5.123340   18.255471    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162193    4.749253   19.029312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:55:32  -112.579963  -1.58
iter:   2 02:56:07  -127.476173  -1.59  -1.97
iter:   3 02:56:42  -110.842617  -2.09  -1.62
iter:   4 02:57:17  -109.886814  -2.54  -2.19
iter:   5 02:57:52  -109.773298  -3.26  -2.49
iter:   6 02:58:27  -109.806784c -3.29  -2.60
iter:   7 02:59:03  -109.704761c -3.71  -2.54
iter:   8 02:59:37  -109.673749c -3.65  -2.76
iter:   9 03:00:12  -109.670374c -4.17  -2.98
iter:  10 03:00:48  -109.671643c -4.75  -3.07
iter:  11 03:01:22  -109.667365c -4.91  -3.09
iter:  12 03:01:58  -109.667876c -4.86  -3.19
iter:  13 03:02:49  -109.665753c -4.74  -3.27
iter:  14 03:03:40  -109.665198c -5.41  -3.37
iter:  15 03:04:29  -109.664934c -5.57  -3.55
iter:  16 03:05:20  -109.665214c -5.35  -3.61
iter:  17 03:06:13  -109.664809c -5.77  -3.79
iter:  18 03:07:03  -109.664664c -6.00  -3.75
iter:  19 03:07:54  -109.664546c -6.44  -3.98
iter:  20 03:08:46  -109.664548c -6.34  -4.03c
iter:  21 03:09:37  -109.664419c -6.67  -4.16c
iter:  22 03:10:27  -109.664481c -6.75  -4.25c
iter:  23 03:11:17  -109.664410c -7.14  -4.33c
iter:  24 03:12:07  -109.664482c -7.28  -4.34c
iter:  25 03:12:59  -109.664458c -7.33  -4.41c
iter:  26 03:13:49  -109.664494c -7.35  -4.52c
iter:  27 03:14:40  -109.664483c -7.58c -4.67c

Converged after 27 iterations.

Dipole moment: (-1.144500, -1.769049, 0.169469) |e|*Ang

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

Kinetic:       -191.966674
Potential:      +25.897342
External:        +0.000000
XC:             +60.396201
Entropy (-ST):   -2.173521
Local:           -2.904591
--------------------------
Free energy:   -110.751243
Extrapolated:  -109.664483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56926    1.46034
  0   285     -0.55684    1.41001
  0   286     -0.51122    1.20461
  0   287     -0.49923    1.14652

  1   284     -0.54466    1.35813
  1   285     -0.50788    1.18853
  1   286     -0.48456    1.07407
  1   287     -0.46511    0.97700


Fermi level: -0.46971

No gap

Forces in eV/Ang:
  0 Pd    0.14847    0.09679    0.30667
  1 Pd    0.03804   -0.03427    0.20040
  2 Pd    0.02357    0.00520   -0.02822
  3 Pd    0.06482    0.07185    0.03645
  4 Pd   -0.03859    0.00324   -0.15746
  5 Pd   -0.06046    0.03742   -0.14927
  6 Pd   -0.01488    0.10237   -0.02218
  7 Pd   -0.14052   -0.03401    0.14526
  8 Pd    0.05154    0.01900   -0.05478
  9 Pd   -0.00011    0.00402    0.03249
 10 Pd    0.02176    0.00906   -0.03475
 11 Au    0.00128   -0.00238   -0.07720
 12 Pd   -0.04094   -0.08785    0.02233
 13 Pd   -0.00990   -0.01922   -0.01379
 14 Pd   -0.05660   -0.03901    0.06252
 15 Pd    0.03157    0.01325   -0.04813
 16 Pd    0.00669   -0.02085    0.09163
 17 Pd    0.07297   -0.04505   -0.06305
 18 Pd    0.02045    0.02622    0.12179
 19 Pd   -0.00436   -0.04563    0.10696
 20 Au   -0.01256    0.04207    0.19622
 21 Pd   -0.01358   -0.02924   -0.04674
 22 Au    0.04879    0.06618    0.03582
 23 Au   -0.06382    0.03363   -0.00877
 24 Au   -0.00866   -0.08750   -0.09602
 25 Pd    0.04761   -0.03297    0.03924
 26 Pd   -0.07835    0.00902   -0.05037
 27 Pd   -0.10006   -0.08717   -0.10941
 28 Au   -0.10843   -0.04514   -0.12501
 29 Pd    0.05289   -0.03351   -0.03411
 30 Pd    0.08542    0.03964   -0.08074
 31 Au    0.07831    0.07359    0.10565
 32 Pd   -0.04106   -0.00427   -0.02752
 33 Pd    0.01130    0.02506    0.06240
 34 Pd    0.11857    0.07117    0.05139
 35 Pd    0.01692   -0.04715    0.03190
 36 Pd   -0.05774    0.03948   -0.11353
 37 Pd   -0.08679   -0.09397   -0.29800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323714    0.035169   10.178457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080883    2.178737   10.148273    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626778    4.023157   10.887325    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805437    1.834809   10.905524    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267293    3.658895   11.663856    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477247    1.478390   11.644653    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937013    3.284830   12.540319    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142894    1.120546   12.528330    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705117    2.925602   13.342254    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898762    0.759734   13.331706    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399790    2.585421   14.171473    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592611    0.363821   14.155942    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056843    2.206472   14.966429    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262724    0.007377   14.998794    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788547    1.871826   15.796538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594817    4.012636   15.793017    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502627    1.467107   16.615941    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310090    3.661244   16.600902    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171863    1.106319   17.481471    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972057    3.309520   17.473129    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.863490    0.761114   18.353084    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671204    2.953651   18.237293    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.616993    0.366792   19.129058    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382894    2.585736   19.087369    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847457    4.363440    9.999819    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683545    6.612190   10.069158    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357727    6.226954   10.871171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022874    5.846768   11.658067    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.756923    5.491437   12.514273    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517168    5.092242   13.333829    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197163    4.751948   14.156519    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664260    6.603936   14.999556    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842072    4.371445   14.994794    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406677    6.196462   15.796545    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119841    5.860901   16.644780    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757404    5.460329   17.458294    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470949    5.127078   18.239078    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147044    4.733493   18.977269    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:15:57  -110.955513  -1.93
iter:   2 03:16:48  -119.863087  -1.87  -2.16
iter:   3 03:17:39  -110.290232  -2.34  -1.76
iter:   4 03:18:29  -109.793205  -2.96  -2.39
iter:   5 03:19:20  -109.792877  -3.52  -2.82
iter:   6 03:20:11  -109.767300c -3.93  -2.79
iter:   7 03:21:01  -109.756947c -4.32  -2.99
iter:   8 03:21:51  -109.753275c -4.34  -3.10
iter:   9 03:22:42  -109.753935c -4.85  -3.30
iter:  10 03:23:33  -109.751973c -5.04  -3.33
iter:  11 03:24:22  -109.751182c -4.97  -3.45
iter:  12 03:25:12  -109.751159c -5.37  -3.65
iter:  13 03:26:03  -109.751139c -5.80  -3.78
iter:  14 03:26:53  -109.750899c -5.79  -3.73
iter:  15 03:27:43  -109.750695c -5.95  -4.02c
iter:  16 03:28:33  -109.750794c -6.30  -4.15c
iter:  17 03:29:23  -109.750701c -6.73  -4.17c
iter:  18 03:30:07  -109.750733c -6.94  -4.25c
iter:  19 03:30:44  -109.750708c -6.89  -4.29c
iter:  20 03:31:31  -109.750713c -7.10  -4.46c
iter:  21 03:32:21  -109.750702c -7.31  -4.59c
iter:  22 03:33:08  -109.750746c -7.60c -4.64c

Converged after 22 iterations.

Dipole moment: (-2.120125, -2.373054, 0.242548) |e|*Ang

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

Kinetic:       -192.385794
Potential:      +26.141160
External:        +0.000000
XC:             +60.476304
Entropy (-ST):   -2.151329
Local:           -2.906750
--------------------------
Free energy:   -110.826410
Extrapolated:  -109.750746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57800    1.44674
  0   285     -0.56648    1.39947
  0   286     -0.52261    1.20090
  0   287     -0.51011    1.14026

  1   284     -0.55960    1.37020
  1   285     -0.52221    1.19900
  1   286     -0.49889    1.08491
  1   287     -0.47606    0.97093


Fermi level: -0.48187

No gap

Forces in eV/Ang:
  0 Pd    0.08285    0.00450    0.04703
  1 Pd    0.05580   -0.01004    0.05526
  2 Pd   -0.07232    0.03946   -0.07334
  3 Pd    0.02020    0.05038   -0.00181
  4 Pd   -0.02354   -0.00900   -0.09117
  5 Pd   -0.05226    0.00145   -0.03457
  6 Pd    0.04097    0.04988   -0.00249
  7 Pd   -0.02259   -0.03014    0.23852
  8 Pd   -0.00208    0.03835    0.00486
  9 Pd   -0.05219   -0.04379    0.07015
 10 Pd   -0.03775   -0.03115   -0.03400
 11 Au   -0.00232    0.03585   -0.02135
 12 Pd    0.02007   -0.08291    0.04447
 13 Pd    0.04027   -0.04147   -0.00372
 14 Pd   -0.00238   -0.09067    0.04383
 15 Pd    0.00229    0.01615   -0.06782
 16 Pd   -0.02563   -0.02606    0.01927
 17 Pd   -0.01320   -0.04026   -0.12172
 18 Pd    0.04388   -0.00002    0.07019
 19 Pd    0.02969   -0.07861    0.01761
 20 Au    0.03592   -0.00759    0.10212
 21 Pd    0.02223   -0.06661    0.00883
 22 Au   -0.02009    0.03822   -0.01818
 23 Au   -0.08757    0.01820   -0.00252
 24 Au    0.03815   -0.02603   -0.03095
 25 Pd    0.02976   -0.05954    0.05312
 26 Pd   -0.02832    0.02702   -0.04296
 27 Pd   -0.05357   -0.06471   -0.02847
 28 Au   -0.02238    0.01120    0.00106
 29 Pd   -0.04272    0.08582    0.00020
 30 Pd   -0.00204    0.06044   -0.03877
 31 Au    0.01828   -0.02982    0.01751
 32 Pd    0.06717    0.03937   -0.03176
 33 Pd    0.02676    0.08154    0.03454
 34 Pd    0.03614    0.07933   -0.02975
 35 Pd    0.03630    0.02507   -0.00840
 36 Pd   -0.02493    0.04358   -0.07543
 37 Pd   -0.05849   -0.00893   -0.07854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344830    0.043104   10.207856    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090295    2.173513   10.172286    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.623787    4.027556   10.876523    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811296    1.843259   10.908727    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261365    3.656830   11.641547    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467862    1.481298   11.627033    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936489    3.290867   12.542091    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132073    1.119658   12.563857    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708084    2.930281   13.341646    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892058    0.758353   13.339462    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397815    2.584798   14.167392    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593211    0.368385   14.150417    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056091    2.195225   14.969805    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265303    0.002612   15.000632    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786838    1.865620   15.802204    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596811    4.012014   15.781066    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502222    1.463484   16.618533    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314428    3.654624   16.579214    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177361    1.107890   17.499679    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976205    3.300068   17.482313    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862848    0.765512   18.385831    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670880    2.947917   18.233784    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.619927    0.373021   19.135428    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369947    2.592395   19.088114    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848889    4.352972    9.982221    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691687    6.606504   10.077113    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348530    6.230628   10.861550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005128    5.833993   11.644124    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.750776    5.491759   12.510766    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517454    5.097443   13.331338    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201407    4.759014   14.148604    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667777    6.602246   15.005928    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846256    4.372556   14.991829    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.414849    6.202651   15.800907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134263    5.872718   16.645053    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.761073    5.457133   17.460336    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464334    5.133306   18.223249    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132542    4.725996   18.944634    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:34:22  -109.859224  -2.21
iter:   2 03:35:11  -109.811895  -3.09  -2.76
iter:   3 03:35:59  -109.888682c -3.55  -2.98
iter:   4 03:36:45  -109.803612c -3.88  -2.68
iter:   5 03:37:31  -109.798252c -4.30  -3.05
iter:   6 03:38:17  -109.795830c -4.52  -3.15
iter:   7 03:39:04  -109.794081c -4.60  -3.27
iter:   8 03:39:53  -109.793890c -4.91  -3.45
iter:   9 03:40:43  -109.794238c -5.20  -3.56
iter:  10 03:41:31  -109.794858c -5.31  -3.59
iter:  11 03:42:20  -109.793304c -5.41  -3.43
iter:  12 03:43:08  -109.793042c -5.71  -3.77
iter:  13 03:43:57  -109.792885c -6.06  -3.88
iter:  14 03:44:44  -109.792870c -6.21  -3.99
iter:  15 03:45:32  -109.792877c -6.25  -4.12c
iter:  16 03:46:21  -109.792745c -6.59  -4.25c
iter:  17 03:47:10  -109.792791c -6.73  -4.11c
iter:  18 03:48:00  -109.792765c -7.07  -4.37c
iter:  19 03:48:48  -109.792756c -7.06  -4.45c
iter:  20 03:49:36  -109.792795c -7.26  -4.57c
iter:  21 03:50:26  -109.792822c -7.48c -4.67c

Converged after 21 iterations.

Dipole moment: (-2.507879, -2.341061, 0.241415) |e|*Ang

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

Kinetic:       -192.823218
Potential:      +26.458798
External:        +0.000000
XC:             +60.527613
Entropy (-ST):   -2.131402
Local:           -2.890313
--------------------------
Free energy:   -110.858523
Extrapolated:  -109.792822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58780    1.44875
  0   285     -0.57229    1.38470
  0   286     -0.53015    1.19245
  0   287     -0.51857    1.13611

  1   284     -0.57283    1.38700
  1   285     -0.53396    1.21073
  1   286     -0.50894    1.08856
  1   287     -0.48431    0.96569


Fermi level: -0.49118

No gap

Forces in eV/Ang:
  0 Pd    0.04658   -0.01362   -0.00874
  1 Pd    0.03929   -0.02184    0.02834
  2 Pd   -0.06949    0.03090   -0.05069
  3 Pd   -0.01157    0.01420    0.00747
  4 Pd   -0.04021   -0.02972   -0.02515
  5 Pd   -0.00205   -0.00658    0.01013
  6 Pd    0.03585    0.01265    0.01431
  7 Pd    0.00449   -0.00659    0.09334
  8 Pd   -0.02582    0.01645   -0.00915
  9 Pd   -0.00917   -0.01075    0.02983
 10 Pd   -0.04235    0.00156   -0.04990
 11 Au    0.00073    0.02644   -0.03359
 12 Pd    0.04578    0.00398    0.06646
 13 Pd    0.00328   -0.02996    0.02808
 14 Pd    0.00301   -0.06283    0.03275
 15 Pd    0.00614   -0.00232   -0.01885
 16 Pd    0.01018    0.00637   -0.00419
 17 Pd   -0.02980   -0.02481   -0.06795
 18 Pd    0.03133    0.01508    0.04357
 19 Pd    0.01547   -0.02783   -0.03744
 20 Au    0.01669   -0.02093    0.02592
 21 Pd    0.02498   -0.02315    0.00866
 22 Au   -0.02694    0.00427   -0.02316
 23 Au   -0.05279    0.02352   -0.03233
 24 Au    0.03965    0.02150    0.01953
 25 Pd    0.00323   -0.02569    0.05021
 26 Pd    0.00109    0.02760   -0.01493
 27 Pd   -0.00657   -0.02992   -0.00853
 28 Au   -0.01791   -0.01274   -0.01686
 29 Pd   -0.01375    0.06810   -0.03190
 30 Pd   -0.02821    0.00974   -0.02595
 31 Au    0.01486   -0.01928    0.06237
 32 Pd    0.03285   -0.00857    0.01106
 33 Pd    0.01194    0.05676    0.01067
 34 Pd    0.00397    0.00860   -0.03086
 35 Pd    0.02365    0.01745   -0.00932
 36 Pd   -0.00507   -0.00467   -0.05439
 37 Pd   -0.02956    0.00982   -0.01922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362500    0.046444   10.224975    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099958    2.166896   10.190845    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615050    4.033239   10.865107    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812517    1.848592   10.912325    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252172    3.651205   11.626862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463851    1.482284   11.617897    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939264    3.294199   12.545794    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126308    1.119813   12.590048    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706305    2.933964   13.339516    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888850    0.758287   13.345573    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391994    2.586451   14.158661    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593904    0.373712   14.142451    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061529    2.192656   14.979990    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265292   -0.003061   15.006606    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786240    1.856717   15.808801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599073    4.010217   15.773473    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505053    1.463409   16.618553    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313682    3.648345   16.560056    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183639    1.111382   17.515528    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979884    3.293546   17.482045    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862841    0.765884   18.407593    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673226    2.944118   18.232072    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.619032    0.375909   19.137536    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357511    2.599835   19.083757    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853859    4.350298    9.974319    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696333    6.601921   10.087578    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343722    6.236008   10.854784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994393    5.823904   11.634366    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.744892    5.489360   12.505584    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518041    5.106778   13.324533    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200162    4.762053   14.141134    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671525    6.599731   15.019229    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850455    4.369665   14.993317    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421087    6.211150   15.803651    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.143191    5.877901   16.642174    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765268    5.456051   17.460855    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460235    5.134490   18.207757    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120872    4.722646   18.922656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:51:38  -109.878094  -2.41
iter:   2 03:52:12  -109.866278  -3.23  -2.75
iter:   3 03:52:46  -110.025493c -3.51  -2.81
iter:   4 03:53:21  -109.814928c -3.89  -2.51
iter:   5 03:53:55  -109.812056c -4.47  -3.16
iter:   6 03:54:28  -109.810289c -4.54  -3.27
iter:   7 03:55:03  -109.809858c -4.87  -3.46
iter:   8 03:55:37  -109.810000c -5.19  -3.58
iter:   9 03:56:11  -109.810439c -5.44  -3.65
iter:  10 03:56:45  -109.809676c -5.39  -3.53
iter:  11 03:57:19  -109.809265c -5.74  -3.81
iter:  12 03:57:53  -109.809104c -6.03  -3.98
iter:  13 03:58:27  -109.809011c -6.15  -4.13c
iter:  14 03:59:01  -109.809002c -6.44  -4.27c
iter:  15 03:59:35  -109.808944c -6.69  -4.39c
iter:  16 04:00:09  -109.809120c -6.89  -4.42c
iter:  17 04:00:43  -109.808986c -7.14  -4.25c
iter:  18 04:01:17  -109.809012c -7.26  -4.51c
iter:  19 04:01:52  -109.809047c -7.46c -4.63c

Converged after 19 iterations.

Dipole moment: (-2.582638, -2.068256, 0.210902) |e|*Ang

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

Kinetic:       -192.231118
Potential:      +25.946141
External:        +0.000000
XC:             +60.415100
Entropy (-ST):   -2.118302
Local:           -2.880019
--------------------------
Free energy:   -110.868197
Extrapolated:  -109.809047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.59482    1.45436
  0   285     -0.57430    1.36926
  0   286     -0.53493    1.18846
  0   287     -0.52365    1.13353

  1   284     -0.58156    1.40020
  1   285     -0.54162    1.22052
  1   286     -0.51522    1.09190
  1   287     -0.48937    0.96295


Fermi level: -0.49679

No gap

Forces in eV/Ang:
  0 Pd    0.00104   -0.01877   -0.04055
  1 Pd    0.01712   -0.00342   -0.00410
  2 Pd   -0.02159   -0.00242   -0.01109
  3 Pd   -0.01583   -0.01337    0.00285
  4 Pd   -0.01924   -0.02015    0.01594
  5 Pd    0.02457   -0.00901    0.02216
  6 Pd   -0.00583   -0.01312    0.02556
  7 Pd    0.02855    0.00330   -0.01814
  8 Pd   -0.02046    0.01293   -0.00161
  9 Pd   -0.00562   -0.00006    0.02615
 10 Pd   -0.01492    0.01466   -0.02718
 11 Au    0.01429    0.01026   -0.00593
 12 Pd    0.01496    0.01564    0.03190
 13 Pd    0.00867   -0.00343    0.02325
 14 Pd    0.03108   -0.02298    0.00836
 15 Pd   -0.00017   -0.01064   -0.01183
 16 Pd    0.01942    0.00558   -0.02902
 17 Pd   -0.02206    0.01303   -0.00181
 18 Pd    0.00070    0.01547    0.01530
 19 Pd    0.00240    0.01627   -0.03353
 20 Au    0.00965   -0.00139   -0.00849
 21 Pd   -0.00736    0.00136   -0.00021
 22 Au   -0.01467   -0.01542   -0.02216
 23 Au   -0.00931    0.00811   -0.02650
 24 Au    0.00587    0.02058    0.02603
 25 Pd   -0.00921    0.01537    0.01898
 26 Pd    0.03195    0.00409   -0.00036
 27 Pd    0.02550   -0.00324    0.01482
 28 Au   -0.00639    0.01206    0.05065
 29 Pd   -0.02340    0.03072   -0.01924
 30 Pd   -0.02940   -0.01973   -0.01089
 31 Au   -0.01081   -0.01629    0.00519
 32 Pd    0.01472   -0.01189    0.00859
 33 Pd    0.00879    0.01368   -0.02577
 34 Pd   -0.03191   -0.03213   -0.01407
 35 Pd   -0.00839    0.00191    0.00660
 36 Pd    0.01759   -0.01852   -0.01613
 37 Pd    0.00260    0.01800    0.01223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362806    0.044228   10.220174    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102019    2.166511   10.190157    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611844    4.033383   10.863487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810810    1.847499   10.912545    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249960    3.648989   11.628418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466239    1.481249   11.620638    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939402    3.293346   12.548262    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129315    1.119772   12.589384    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703955    2.935493   13.339215    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888165    0.757877   13.348663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389953    2.587693   14.155366    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595265    0.375003   14.141513    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063574    2.193990   14.984021    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266357   -0.003805   15.008983    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789288    1.853321   15.810130    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599085    4.009365   15.772159    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506878    1.463965   16.615884    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310998    3.649344   16.559367    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184103    1.113019   17.517220    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980260    3.294669   17.478208    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864293    0.765297   18.406300    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672927    2.943720   18.232326    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.617073    0.374538   19.134634    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.355967    2.600678   19.080736    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.855052    4.352759    9.977698    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695316    6.602936   10.090001    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347032    6.236707   10.854711    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997263    5.823318   11.636120    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.744011    5.490399   12.510352    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515320    5.110828   13.322405    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196908    4.760391   14.139766    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670735    6.597960   15.020349    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852463    4.368686   14.994104    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421811    6.213451   15.801396    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139766    5.874945   16.640328    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764801    5.456725   17.461289    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461982    5.132709   18.205697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121037    4.724688   18.924335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:02:43  -109.837102  -3.55
iter:   2 04:03:17  -110.290468  -3.48  -2.96
iter:   3 04:03:51  -109.815768  -3.76  -2.35
iter:   4 04:04:26  -109.811023  -4.96  -3.28
iter:   5 04:05:00  -109.810789c -5.58  -3.63
iter:   6 04:05:34  -109.810767c -5.69  -3.71
iter:   7 04:06:08  -109.810821c -5.85  -3.91
iter:   8 04:06:42  -109.810940c -6.28  -4.05c
iter:   9 04:07:16  -109.810787c -6.30  -4.13c
iter:  10 04:07:51  -109.810903c -6.67  -4.36c
iter:  11 04:08:25  -109.810733c -6.86  -4.21c
iter:  12 04:08:59  -109.810716c -7.32  -4.55c
iter:  13 04:09:33  -109.810724c -7.49c -4.65c

Converged after 13 iterations.

Dipole moment: (-2.362360, -1.929209, 0.194680) |e|*Ang

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

Kinetic:       -191.815644
Potential:      +25.590469
External:        +0.000000
XC:             +60.353174
Entropy (-ST):   -2.120740
Local:           -2.878353
--------------------------
Free energy:   -110.871094
Extrapolated:  -109.810724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.59430    1.45479
  0   285     -0.57335    1.36791
  0   286     -0.53446    1.18920
  0   287     -0.52316    1.13421

  1   284     -0.58132    1.40182
  1   285     -0.54057    1.21849
  1   286     -0.51454    1.09166
  1   287     -0.48888    0.96362


Fermi level: -0.49615

No gap

Forces in eV/Ang:
  0 Pd    0.00005   -0.00900   -0.00824
  1 Pd    0.00828    0.00742    0.00539
  2 Pd   -0.00551   -0.00097   -0.00028
  3 Pd    0.00103   -0.00719    0.00661
  4 Pd   -0.00616   -0.00426    0.00188
  5 Pd    0.01248   -0.00343    0.00492
  6 Pd   -0.01420   -0.00793    0.01046
  7 Pd    0.00586    0.00072   -0.00983
  8 Pd   -0.00642    0.00232   -0.01079
  9 Pd    0.00235    0.00386    0.01426
 10 Pd    0.00868    0.00759   -0.01307
 11 Au    0.01591   -0.00177   -0.00878
 12 Pd   -0.00934   -0.00141    0.01361
 13 Pd    0.00077    0.00831    0.01381
 14 Pd    0.01413   -0.00779    0.00585
 15 Pd   -0.00010   -0.00180   -0.00815
 16 Pd    0.01829   -0.00142   -0.01780
 17 Pd   -0.00441    0.00735   -0.00409
 18 Pd    0.00329    0.00131    0.01597
 19 Pd   -0.00027    0.00395   -0.01001
 20 Au   -0.00721    0.00200   -0.00275
 21 Pd   -0.01430    0.00588   -0.00324
 22 Au   -0.00123   -0.00487   -0.01185
 23 Au   -0.00239   -0.00385   -0.01353
 24 Au   -0.00303    0.00550    0.02143
 25 Pd    0.00210    0.00585    0.02413
 26 Pd    0.01425   -0.00521   -0.00324
 27 Pd    0.01425   -0.00277    0.00638
 28 Au   -0.00557    0.00794    0.02199
 29 Pd   -0.00808    0.01056   -0.01795
 30 Pd   -0.00956   -0.00887   -0.01273
 31 Au   -0.00816    0.00199    0.01846
 32 Pd   -0.00410   -0.01042    0.01112
 33 Pd    0.00110   -0.00054   -0.02467
 34 Pd   -0.00816   -0.01357   -0.01191
 35 Pd   -0.00467    0.00519    0.00913
 36 Pd   -0.00161    0.00003   -0.01638
 37 Pd    0.00626    0.00823    0.00156

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.567    20.566   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.195    83.195   1.4% ||
Hamiltonian:                                17.378     0.057   0.0% |
 Atomic:                                     7.668     6.798   0.1% |
  XC Correction:                             0.870     0.870   0.0% |
 Calculate atomic Hamiltonians:              5.979     5.979   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.633     3.633   0.1% |
LCAO initialization:                        73.681     0.388   0.0% |
 LCAO eigensolver:                           4.394     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.261     0.261   0.0% |
  Potential matrix:                          4.025     4.025   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              67.788    67.788   1.1% |
 Set positions (LCAO WFS):                   1.113     0.232   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.602     0.602   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.576     0.576   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                5779.604   429.800   7.2% |--|
 Davidson:                                4584.066   896.829  14.9% |-----|
  Apply H:                                 483.107   472.162   7.9% |--|
   HMM T:                                   10.945    10.945   0.2% |
  Subspace diag:                           777.293     0.040   0.0% |
   calc_h_matrix:                          571.914   110.173   1.8% ||
    Apply H:                               461.741   450.759   7.5% |--|
     HMM T:                                 10.982    10.982   0.2% |
   diagonalize:                             25.145    25.145   0.4% |
   rotate_psi:                             180.194   180.194   3.0% ||
  calc. matrices:                         1652.020   715.099  11.9% |----|
   Apply H:                                936.921   915.807  15.2% |-----|
    HMM T:                                  21.114    21.114   0.4% |
  diagonalize:                             408.892   408.892   6.8% |--|
  rotate_psi:                              365.926   365.926   6.1% |-|
 Density:                                  460.778     0.008   0.0% |
  Atomic density matrices:                   1.956     1.956   0.0% |
  Mix:                                     180.976   180.976   3.0% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          277.731   277.723   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              287.348     1.444   0.0% |
  Atomic:                                   62.054    43.109   0.7% |
   XC Correction:                           18.945    18.945   0.3% |
  Calculate atomic Hamiltonians:           139.653   139.653   2.3% ||
  Communicate:                               1.054     1.054   0.0% |
  Poisson:                                   0.889     0.889   0.0% |
  XC 3D grid:                               82.255    82.255   1.4% ||
 Orthonormalize:                            17.611     0.003   0.0% |
  calc_s_matrix:                             2.320     2.320   0.0% |
  inverse-cholesky:                          0.576     0.576   0.0% |
  projections:                              10.308    10.308   0.2% |
  rotate_psi_s:                              4.404     4.404   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.896    32.896   0.5% |
-------------------------------------------------------------------
Total:                                              6007.933 100.0%

Memory usage: 903.52 MiB
Date: Mon Mar 27 04:09:43 2023
