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

User:   lacmarco@node427.cluster
Date:   Sun Mar 26 06:27:00 2023
Arch:   x86_64
Pid:    40765
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: 172.11 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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Au                   
                   PAu    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Au     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 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 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 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     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 06:28:48  -142.445143
iter:   2 06:29:32  -137.812377  -1.28  -1.20
iter:   3 06:30:16  -140.614601  -1.56  -1.24
iter:   4 06:31:00  -129.366121  -1.41  -1.23
iter:   5 06:31:43  -121.680518  -0.70  -1.31
iter:   6 06:32:28  -116.832309  -1.34  -1.59
iter:   7 06:33:12  -112.263036  -1.95  -1.78
iter:   8 06:33:55  -110.706584  -2.20  -1.83
iter:   9 06:34:39  -111.052567  -2.08  -1.92
iter:  10 06:35:23  -110.063756  -2.47  -2.00
iter:  11 06:36:08  -109.783720  -3.11  -2.09
iter:  12 06:36:52  -109.693706  -3.18  -2.15
iter:  13 06:37:36  -109.607929c -3.13  -2.21
iter:  14 06:38:20  -109.505393c -3.07  -2.26
iter:  15 06:39:03  -109.420498c -3.05  -2.42
iter:  16 06:39:47  -109.445704c -3.77  -2.73
iter:  17 06:40:32  -109.405443c -4.18  -2.71
iter:  18 06:41:16  -109.402445c -4.07  -2.90
iter:  19 06:41:59  -109.399458c -4.21  -3.00
iter:  20 06:42:43  -109.396081c -4.49  -3.06
iter:  21 06:43:27  -109.395734c -5.20  -3.32
iter:  22 06:44:12  -109.393384c -5.06  -3.43
iter:  23 06:44:56  -109.396177c -5.65  -3.58
iter:  24 06:45:40  -109.393959c -5.96  -3.56
iter:  25 06:46:24  -109.394426c -5.89  -3.81
iter:  26 06:47:07  -109.394506c -6.27  -3.84
iter:  27 06:47:51  -109.394515c -6.47  -3.88
iter:  28 06:48:35  -109.394842c -6.81  -3.96
iter:  29 06:49:20  -109.394101c -6.77  -4.01c
iter:  30 06:50:04  -109.394709c -7.04  -4.05c
iter:  31 06:50:47  -109.394370c -6.55  -4.12c
iter:  32 06:51:31  -109.394383c -7.03  -4.25c
iter:  33 06:52:16  -109.394492c -7.19  -4.32c
iter:  34 06:53:00  -109.394498c -7.10  -4.39c
iter:  35 06:53:44  -109.394522c -7.62c -4.53c

Converged after 35 iterations.

Dipole moment: (0.011588, -0.014976, -0.046736) |e|*Ang

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

Kinetic:       -184.389851
Potential:      +19.766023
External:        +0.000000
XC:             +59.238347
Entropy (-ST):   -2.200370
Local:           -2.908856
--------------------------
Free energy:   -110.494707
Extrapolated:  -109.394522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55538    1.47829
  0   285     -0.53343    1.38933
  0   286     -0.50514    1.26322
  0   287     -0.47709    1.12857

  1   284     -0.52974    1.37355
  1   285     -0.50784    1.27571
  1   286     -0.47837    1.13487
  1   287     -0.46056    1.04660


Fermi level: -0.45123

No gap

Forces in eV/Ang:
  0 Pd    0.31332    0.09938    0.47358
  1 Pd    0.04833   -0.10906    0.38222
  2 Pd    0.03578    0.05316    0.02559
  3 Pd   -0.08607    0.13955   -0.11385
  4 Pd    0.06158   -0.02581   -0.45360
  5 Au    0.04714    0.03055   -0.81119
  6 Pd   -0.08671    0.02879   -0.01320
  7 Pd    0.00249   -0.05219   -0.18184
  8 Pd   -0.12507    0.25315    0.12516
  9 Au   -0.20469    0.13782    0.18716
 10 Au   -0.03847   -0.04988    0.28903
 11 Pd    0.01736   -0.02016    0.39784
 12 Pd    0.10878   -0.11350    0.13032
 13 Pd    0.15981   -0.04959    0.12383
 14 Pd   -0.01741    0.10365    0.14287
 15 Pd   -0.16179    0.09563    0.06429
 16 Pd   -0.00039   -0.04804    0.20927
 17 Pd    0.00854   -0.12169    0.20494
 18 Pd    0.05957   -0.03695    0.19308
 19 Pd    0.16326   -0.07418    0.20012
 20 Pd   -0.02070   -0.07694   -0.14475
 21 Pd    0.05138   -0.07223   -0.14049
 22 Pd    0.00145    0.11526   -0.30283
 23 Pd   -0.17336   -0.08669   -0.41740
 24 Au   -0.09015   -0.07881   -0.24997
 25 Pd   -0.12321    0.05111   -0.06603
 26 Au    0.05852   -0.35874   -0.58991
 27 Pd   -0.00309   -0.11735   -0.21659
 28 Pd   -0.05741   -0.04485    0.22611
 29 Pd   -0.18003   -0.05347    0.16988
 30 Au    0.17630    0.18868   -0.01087
 31 Pd   -0.08262   -0.05864    0.17060
 32 Pd    0.15492    0.01503    0.01600
 33 Pd   -0.08636    0.12563    0.11104
 34 Pd    0.23077    0.23386    0.25446
 35 Pd    0.07298   -0.03544   -0.06841
 36 Pd   -0.14836    0.02801   -0.15647
 37 Au   -0.08473   -0.01691   -0.16127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310981    0.009938   10.116372    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079315    2.187306   10.107236    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590978    4.035371   10.890798    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783960    1.845799   10.876854    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285807    3.661106   11.662105    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489530    1.468530   11.626346    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963227    3.300197   12.525370    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177315    1.093887   12.508505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677477    2.956265   13.358430    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874682    0.746520   13.364631    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378386    2.559593   14.194043    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589136    0.364353   14.204924    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085360    2.186862   14.997398    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295630   -0.004959   14.996749    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790827    1.842208   15.817878    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571221    4.039619   15.810019    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484778    1.460671   16.643743    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280502    3.651518   16.643310    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183022    1.095411   17.461349    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988224    3.289900   17.462053    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893081    0.725044   18.246791    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695122    2.923727   18.247218    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587545    0.377894   19.050208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364896    2.555912   19.038751    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860299    4.388543   10.044017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651826    6.599747   10.062411    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388084    6.192393   10.829248    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074172    5.850163   11.685805    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760989    5.491045   12.549300    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466813    5.123814   13.362903    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.194695    4.781660   14.164053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655884    6.588772   15.001425    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884806    4.397927   14.985965    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373597    6.240831   15.814695    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097558    5.885285   16.648262    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774028    5.491986   17.435201    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469980    5.131963   18.245620    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.168592    4.761102   19.064365    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:54:51  -120.334630  -1.46
iter:   2 06:55:36  -171.136340  -0.96  -1.71
iter:   3 06:56:22  -115.553987  -1.62  -1.32
iter:   4 06:57:08  -110.336375  -2.05  -1.93
iter:   5 06:57:53  -109.864037  -2.81  -2.30
iter:   6 06:58:39  -109.897959  -2.97  -2.45
iter:   7 06:59:24  -109.731524c -3.54  -2.40
iter:   8 07:00:10  -109.668406c -3.52  -2.60
iter:   9 07:00:55  -109.630750c -3.89  -2.74
iter:  10 07:01:41  -109.628983c -4.17  -2.99
iter:  11 07:02:26  -109.624673c -4.76  -3.09
iter:  12 07:03:11  -109.634080c -4.86  -3.19
iter:  13 07:03:58  -109.623164c -4.54  -3.13
iter:  14 07:04:43  -109.625755c -5.18  -3.34
iter:  15 07:05:28  -109.622879c -5.20  -3.42
iter:  16 07:06:14  -109.622416c -5.29  -3.49
iter:  17 07:06:59  -109.622982c -5.34  -3.76
iter:  18 07:07:44  -109.622063c -6.13  -3.82
iter:  19 07:08:30  -109.622879c -6.23  -3.84
iter:  20 07:09:15  -109.622119c -5.98  -3.89
iter:  21 07:10:00  -109.622878c -6.41  -4.14c
iter:  22 07:10:46  -109.622229c -6.42  -4.01c
iter:  23 07:11:31  -109.622231c -7.02  -4.41c
iter:  24 07:12:17  -109.622208c -7.12  -4.54c
iter:  25 07:13:02  -109.622369c -7.37  -4.68c
iter:  26 07:13:48  -109.622243c -7.55c -4.68c

Converged after 26 iterations.

Dipole moment: (0.286837, -0.451526, 0.023599) |e|*Ang

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

Kinetic:       -187.509895
Potential:      +22.290642
External:        +0.000000
XC:             +59.601682
Entropy (-ST):   -2.198540
Local:           -2.905402
--------------------------
Free energy:   -110.721513
Extrapolated:  -109.622243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56028    1.46671
  0   285     -0.53764    1.37364
  0   286     -0.50974    1.24789
  0   287     -0.48571    1.13223

  1   284     -0.53608    1.36690
  1   285     -0.51634    1.27861
  1   286     -0.48614    1.13434
  1   287     -0.46385    1.02369


Fermi level: -0.45911

No gap

Forces in eV/Ang:
  0 Pd    0.21985    0.01459    0.14987
  1 Pd    0.05936   -0.04375    0.14673
  2 Pd   -0.06380    0.06115    0.02324
  3 Pd    0.00285    0.00654    0.03363
  4 Pd   -0.03604   -0.03378   -0.13026
  5 Au   -0.14151    0.02876   -0.24351
  6 Pd   -0.05101    0.06308    0.03840
  7 Pd   -0.12878    0.03174    0.15074
  8 Pd    0.04004   -0.07440   -0.02038
  9 Au    0.14010   -0.06246   -0.04274
 10 Au    0.02042   -0.02605   -0.09228
 11 Pd   -0.04313    0.04601   -0.10487
 12 Pd   -0.03357    0.05155    0.11163
 13 Pd    0.07775    0.02687    0.03991
 14 Pd   -0.00673    0.04349    0.04121
 15 Pd    0.00876    0.00814    0.04177
 16 Pd    0.03267   -0.03462   -0.01487
 17 Pd    0.09573    0.01702   -0.04310
 18 Pd    0.07919    0.00609    0.16898
 19 Pd    0.07524   -0.00061    0.13344
 20 Pd   -0.03642   -0.02690   -0.01835
 21 Pd   -0.01692   -0.00684   -0.03444
 22 Pd   -0.03960    0.02008   -0.10109
 23 Pd   -0.10970   -0.03761   -0.17071
 24 Au    0.00007   -0.05582   -0.12809
 25 Pd    0.05835   -0.04439    0.04667
 26 Au   -0.01230    0.01012   -0.20535
 27 Pd   -0.09350    0.01158   -0.07158
 28 Pd   -0.06889    0.00313   -0.00017
 29 Pd    0.06026    0.03105   -0.00233
 30 Au   -0.01080   -0.03757    0.05686
 31 Pd   -0.01847    0.01284    0.08821
 32 Pd   -0.05577   -0.02778    0.08700
 33 Pd    0.01182   -0.04747    0.02313
 34 Pd    0.14876    0.04449    0.13803
 35 Pd    0.00864   -0.02927    0.04634
 36 Pd   -0.07941    0.04215   -0.06799
 37 Au   -0.09602    0.00853   -0.08777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345250    0.013866   10.145204    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087805    2.179504   10.133751    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583701    4.044188   10.894261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782507    1.849559   10.878691    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282566    3.656310   11.636160    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472709    1.472793   11.578619    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954981    3.308744   12.529926    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161156    1.096784   12.523653    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679885    2.952227   13.358499    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888009    0.741559   13.363190    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380147    2.555263   14.188510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584072    0.369721   14.200097    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083424    2.190962   15.014193    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308781   -0.002620   15.004379    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789612    1.849865   15.826072    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568919    4.042656   15.816630    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488882    1.455302   16.646276    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292733    3.651099   16.642197    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194244    1.095400   17.486684    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001130    3.288262   17.483063    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888060    0.720039   18.241435    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694073    2.921346   18.239926    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582590    0.382847   19.031110    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347439    2.549353   19.008478    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858410    4.379858   10.022632    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656577    6.595235   10.066896    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387768    6.186116   10.790983    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062338    5.849151   11.672236    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751108    5.490495   12.554038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470609    5.126598   13.366185    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197046    4.780902   14.170982    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651820    6.589155   15.016120    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881046    4.394747   14.997253    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373267    6.237499   15.819944    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121140    5.895807   16.670992    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776651    5.487556   17.439593    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456861    5.137859   18.233768    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.154722    4.761820   19.049922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:14:55  -112.970830  -1.99
iter:   2 07:15:41  -138.521566  -1.43  -1.95
iter:   3 07:16:27  -112.067280  -2.00  -1.51
iter:   4 07:17:13  -109.818235  -2.47  -2.12
iter:   5 07:17:59  -109.732809  -3.35  -2.69
iter:   6 07:18:44  -109.727834c -3.77  -2.85
iter:   7 07:19:30  -109.710615c -4.28  -2.85
iter:   8 07:20:16  -109.709380c -4.16  -3.01
iter:   9 07:21:02  -109.697865c -4.60  -3.05
iter:  10 07:21:47  -109.695544c -4.95  -3.33
iter:  11 07:22:33  -109.695042c -5.29  -3.46
iter:  12 07:23:18  -109.694443c -5.26  -3.56
iter:  13 07:24:04  -109.696321c -5.27  -3.54
iter:  14 07:24:50  -109.694529c -6.03  -3.75
iter:  15 07:25:36  -109.694983c -5.97  -3.75
iter:  16 07:26:21  -109.694870c -6.10  -3.97
iter:  17 07:27:07  -109.694931c -6.12  -4.05c
iter:  18 07:27:52  -109.694644c -6.50  -4.04c
iter:  19 07:28:38  -109.694400c -6.73  -4.26c
iter:  20 07:29:23  -109.694688c -7.22  -4.40c
iter:  21 07:30:08  -109.694333c -6.86  -4.34c
iter:  22 07:30:52  -109.694498c -7.12  -4.44c
iter:  23 07:31:37  -109.694521c -7.59c -4.81c

Converged after 23 iterations.

Dipole moment: (0.151615, -0.902787, 0.087683) |e|*Ang

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

Kinetic:       -187.841324
Potential:      +22.462929
External:        +0.000000
XC:             +59.677186
Entropy (-ST):   -2.190625
Local:           -2.898000
--------------------------
Free energy:   -110.789834
Extrapolated:  -109.694521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56503    1.45304
  0   285     -0.54561    1.37259
  0   286     -0.51680    1.24244
  0   287     -0.49401    1.13261

  1   284     -0.54652    1.37647
  1   285     -0.52425    1.27719
  1   286     -0.49314    1.12835
  1   287     -0.46809    1.00382


Fermi level: -0.46733

No gap

Forces in eV/Ang:
  0 Pd    0.11208   -0.01022    0.02218
  1 Pd    0.06268   -0.01995    0.06061
  2 Pd   -0.06611    0.05745    0.01803
  3 Pd   -0.02349    0.00750    0.02263
  4 Pd   -0.06839    0.00434   -0.02565
  5 Au   -0.04911   -0.00044   -0.09191
  6 Pd    0.00013    0.01672    0.05791
  7 Pd   -0.02771    0.03202    0.18849
  8 Pd    0.03263   -0.02081   -0.00676
  9 Au   -0.01219   -0.02373   -0.00134
 10 Au   -0.03236    0.01255   -0.09870
 11 Pd    0.03685   -0.01001   -0.11307
 12 Pd    0.02803   -0.00434    0.04664
 13 Pd   -0.03240   -0.00502    0.04386
 14 Pd    0.00134   -0.02997   -0.03462
 15 Pd    0.06453   -0.04767   -0.05409
 16 Pd    0.04249   -0.03361   -0.17264
 17 Pd    0.05417    0.01813   -0.09105
 18 Pd    0.04334    0.04171    0.11367
 19 Pd    0.00665    0.01776    0.10474
 20 Pd   -0.00584    0.00624    0.04714
 21 Pd   -0.02889    0.00825    0.02110
 22 Pd   -0.05620   -0.02130   -0.00268
 23 Pd   -0.05169    0.02079   -0.03290
 24 Au    0.00527   -0.03734   -0.02632
 25 Pd    0.07054   -0.04064    0.08611
 26 Au    0.01079    0.01487   -0.09902
 27 Pd   -0.09207    0.01705    0.00348
 28 Pd   -0.03564    0.00536   -0.01640
 29 Pd    0.05662    0.01329   -0.04256
 30 Au   -0.02753    0.04231    0.00879
 31 Pd    0.02085    0.01320   -0.03261
 32 Pd   -0.03487   -0.01989    0.04381
 33 Pd    0.05736   -0.03559   -0.06332
 34 Pd    0.06579    0.00489    0.03527
 35 Pd   -0.00949   -0.01799    0.08868
 36 Pd   -0.01584    0.01351   -0.00037
 37 Au   -0.10119    0.00985   -0.01495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.382773    0.015432   10.168392    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102223    2.171291   10.160688    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570508    4.057989   10.899030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776864    1.854460   10.881424    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271167    3.654509   11.613986    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458187    1.475049   11.531056    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950096    3.315589   12.540947    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149673    1.102384   12.557626    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684294    2.950864   13.359297    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888925    0.737628   13.365096    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375209    2.554620   14.174628    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587959    0.370195   14.185841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088630    2.190408   15.030921    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311768   -0.003118   15.016536    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789036    1.849994   15.826275    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575789    4.037817   15.811882    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497441    1.446886   16.623012    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306859    3.652008   16.630241    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206953    1.101485   17.518757    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010272    3.289274   17.511915    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884617    0.717696   18.244445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689773    2.920547   18.238006    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571492    0.383336   19.017820    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328981    2.548496   18.983776    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.857091    4.368937   10.005354    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668075    6.587536   10.081595    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390205    6.180439   10.749708    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042438    5.849691   11.663630    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740245    5.490446   12.556843    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478638    5.129150   13.363359    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.196296    4.790075   14.175271    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652132    6.590560   15.019912    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876124    4.390404   15.009425    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380976    6.232220   15.813817    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.145382    5.904657   16.690353    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777371    5.482223   17.454625    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.446383    5.143015   18.226190    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.131274    4.763454   19.038813    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:32:44  -110.367156  -2.05
iter:   2 07:33:29  -117.747358  -2.12  -2.31
iter:   3 07:34:14  -110.031930  -2.53  -1.79
iter:   4 07:34:58  -109.757456  -3.17  -2.50
iter:   5 07:35:43  -109.752444c -3.92  -2.97
iter:   6 07:36:28  -109.750739c -4.36  -3.03
iter:   7 07:37:13  -109.742783c -4.39  -3.09
iter:   8 07:37:58  -109.746745c -4.68  -3.32
iter:   9 07:38:43  -109.742935c -4.85  -3.34
iter:  10 07:39:28  -109.740955c -5.28  -3.31
iter:  11 07:40:14  -109.740703c -5.21  -3.55
iter:  12 07:40:59  -109.740604c -5.45  -3.74
iter:  13 07:41:44  -109.741094c -5.80  -3.83
iter:  14 07:42:29  -109.740542c -6.13  -4.01c
iter:  15 07:43:14  -109.741237c -6.22  -4.06c
iter:  16 07:43:59  -109.740699c -6.51  -4.01c
iter:  17 07:44:45  -109.740678c -6.47  -4.21c
iter:  18 07:45:30  -109.740630c -6.90  -4.35c
iter:  19 07:46:16  -109.740581c -7.06  -4.47c
iter:  20 07:47:01  -109.740780c -7.15  -4.59c
iter:  21 07:47:46  -109.740596c -7.50c -4.60c

Converged after 21 iterations.

Dipole moment: (-0.455087, -1.052835, 0.113844) |e|*Ang

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

Kinetic:       -188.508743
Potential:      +22.933364
External:        +0.000000
XC:             +59.810376
Entropy (-ST):   -2.176954
Local:           -2.887117
--------------------------
Free energy:   -110.829073
Extrapolated:  -109.740596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57410    1.44775
  0   285     -0.55490    1.36784
  0   286     -0.52630    1.23824
  0   287     -0.50500    1.13558

  1   284     -0.56141    1.39560
  1   285     -0.53348    1.27179
  1   286     -0.50191    1.12037
  1   287     -0.47651    0.99394


Fermi level: -0.47772

No gap

Forces in eV/Ang:
  0 Pd    0.01062   -0.01181   -0.01639
  1 Pd    0.00924   -0.01027    0.01677
  2 Pd   -0.03146   -0.00209    0.00707
  3 Pd   -0.00691   -0.00962    0.03188
  4 Pd   -0.03936   -0.00913    0.04474
  5 Au    0.05290   -0.01641    0.00710
  6 Pd    0.00324    0.01173    0.04947
  7 Pd    0.00362    0.00977    0.06047
  8 Pd   -0.01492   -0.00283   -0.02190
  9 Au   -0.00298   -0.00419   -0.00839
 10 Au    0.01808    0.04959   -0.09301
 11 Pd    0.00850   -0.01102   -0.14565
 12 Pd   -0.00821    0.01074    0.02751
 13 Pd   -0.02692   -0.00814    0.03939
 14 Pd    0.02742   -0.05577   -0.02696
 15 Pd    0.03181   -0.01919   -0.03551
 16 Pd    0.01211   -0.00455   -0.08099
 17 Pd    0.01023   -0.00325   -0.06904
 18 Pd    0.00227    0.04212    0.03094
 19 Pd   -0.04407    0.02198    0.04453
 20 Pd    0.03078    0.00274    0.03718
 21 Pd    0.00708   -0.01028   -0.00130
 22 Pd   -0.02669   -0.00518   -0.00007
 23 Pd   -0.02692    0.03151    0.01073
 24 Au   -0.01847    0.01537    0.05486
 25 Pd    0.02891   -0.00272    0.07228
 26 Au    0.01644    0.03604   -0.00884
 27 Pd   -0.00475    0.00937    0.00725
 28 Pd   -0.03581   -0.00607   -0.00038
 29 Pd    0.01504    0.02775   -0.08059
 30 Au    0.00122   -0.02204   -0.03083
 31 Pd    0.01900   -0.04280   -0.01217
 32 Pd    0.01507    0.00023    0.03294
 33 Pd    0.02357    0.00882   -0.05065
 34 Pd   -0.02350   -0.01102   -0.00905
 35 Pd    0.02178   -0.00047    0.03672
 36 Pd    0.01076   -0.01857   -0.00133
 37 Au   -0.07414    0.00731    0.03067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.396812    0.015039   10.176025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107483    2.166996   10.172776    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563068    4.061706   10.901403    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774331    1.855161   10.885891    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263617    3.652317   11.610647    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460408    1.473972   11.513858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948265    3.319574   12.550068    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146005    1.104913   12.573365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683037    2.950736   13.357098    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889445    0.736258   13.364945    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376614    2.560255   14.160215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589343    0.369388   14.165007    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088813    2.191720   15.040277    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310972   -0.004202   15.025450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792279    1.844035   15.824286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580430    4.035055   15.807302    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501206    1.443802   16.608873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312458    3.651255   16.619510    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211315    1.108047   17.532865    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008476    3.291866   17.526678    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887275    0.716717   18.248725    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689903    2.918503   18.236085    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565225    0.383764   19.011804    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319113    2.551344   18.975155    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853864    4.367443   10.005617    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674221    6.585313   10.094214    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393023    6.181891   10.733629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036450    5.850453   11.660467    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732057    5.489412   12.558763    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481954    5.133383   13.353335    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197245    4.789700   14.172871    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653888    6.585098   15.021413    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877258    4.389254   15.017504    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385228    6.232406   15.807015    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.150777    5.907100   16.696635    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780924    5.480448   17.462670    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.443611    5.142417   18.222544    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.115006    4.764751   19.038303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:48:53  -109.810597  -2.62
iter:   2 07:49:39  -110.729205  -3.06  -2.77
iter:   3 07:50:24  -109.763655  -3.45  -2.24
iter:   4 07:51:09  -109.760024  -4.18  -3.18
iter:   5 07:51:53  -109.757762c -4.68  -3.24
iter:   6 07:52:39  -109.757051c -4.87  -3.35
iter:   7 07:53:24  -109.756410c -4.97  -3.47
iter:   8 07:54:09  -109.760128c -5.23  -3.63
iter:   9 07:54:54  -109.755951c -5.55  -3.48
iter:  10 07:55:39  -109.755967c -5.63  -3.69
iter:  11 07:56:24  -109.756205c -5.82  -3.93
iter:  12 07:57:10  -109.756029c -6.05  -3.96
iter:  13 07:57:55  -109.755809c -6.44  -4.12c
iter:  14 07:58:40  -109.756119c -6.63  -4.24c
iter:  15 07:59:25  -109.755594c -6.52  -4.20c
iter:  16 08:00:10  -109.755802c -7.02  -4.38c
iter:  17 08:00:55  -109.755787c -7.27  -4.58c
iter:  18 08:01:41  -109.755774c -7.51c -4.63c

Converged after 18 iterations.

Dipole moment: (-0.795477, -0.925215, 0.097847) |e|*Ang

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

Kinetic:       -188.303964
Potential:      +22.729808
External:        +0.000000
XC:             +59.778429
Entropy (-ST):   -2.170389
Local:           -2.874853
--------------------------
Free energy:   -110.840969
Extrapolated:  -109.755774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57770    1.44703
  0   285     -0.55853    1.36717
  0   286     -0.52956    1.23578
  0   287     -0.50949    1.13905

  1   284     -0.56748    1.40524
  1   285     -0.53557    1.26394
  1   286     -0.50577    1.12072
  1   287     -0.47981    0.99155


Fermi level: -0.48150

No gap

Forces in eV/Ang:
  0 Pd   -0.01396   -0.01279   -0.02586
  1 Pd   -0.00927    0.00352    0.01906
  2 Pd   -0.00463   -0.02221   -0.00342
  3 Pd    0.01444   -0.00000    0.02168
  4 Pd   -0.00151    0.01297    0.02839
  5 Au    0.03722   -0.00071    0.02164
  6 Pd    0.00105   -0.01677    0.01845
  7 Pd    0.03937   -0.01738   -0.00199
  8 Pd   -0.00694    0.00941   -0.01218
  9 Au   -0.03048    0.01228    0.01720
 10 Au   -0.01788    0.02173   -0.03102
 11 Pd    0.02837    0.00128   -0.08347
 12 Pd    0.01485   -0.02200    0.01747
 13 Pd   -0.01788    0.00631    0.01825
 14 Pd    0.00759   -0.02886   -0.00826
 15 Pd    0.02212   -0.01229   -0.02840
 16 Pd    0.00186    0.00936   -0.04461
 17 Pd   -0.02045    0.00577   -0.01158
 18 Pd   -0.00312    0.00866    0.00548
 19 Pd   -0.02462    0.01298    0.01814
 20 Pd    0.01191    0.00851    0.01087
 21 Pd   -0.01045   -0.00637   -0.02303
 22 Pd   -0.00056   -0.00054   -0.00276
 23 Pd   -0.00180    0.01847    0.01267
 24 Au   -0.01670    0.01188    0.07187
 25 Pd   -0.00269    0.00533    0.04417
 26 Au    0.01395    0.00687    0.00559
 27 Pd    0.02373   -0.00734    0.00764
 28 Pd   -0.01549    0.00487    0.01457
 29 Pd   -0.00834    0.01612   -0.05650
 30 Au    0.00789    0.01564   -0.02410
 31 Pd    0.00730   -0.01682    0.00331
 32 Pd    0.01542   -0.01047    0.04033
 33 Pd    0.01524    0.00613   -0.04817
 34 Pd   -0.03863   -0.01515   -0.00863
 35 Pd    0.00793    0.01009    0.01217
 36 Pd    0.00955   -0.01675   -0.01426
 37 Au   -0.04169    0.00229    0.02362

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.402102    0.013170   10.176588    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108643    2.165519   10.181647    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559114    4.060394   10.901975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775534    1.855628   10.890931    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260376    3.653239   11.612075    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465359    1.473803   11.508015    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947258    3.319018   12.556436    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149486    1.103465   12.580150    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681923    2.951631   13.354444    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886017    0.737153   13.367307    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374393    2.565170   14.149837    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593864    0.369681   14.144492    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091038    2.189152   15.047360    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308763   -0.003426   15.031827    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794428    1.838085   15.822780    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585467    4.032280   15.801730    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503189    1.443711   16.596882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312294    3.651975   16.613694    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213235    1.111701   17.540538    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005036    3.294673   17.536138    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889583    0.717379   18.251639    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688153    2.916751   18.231563    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562499    0.384053   19.008132    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.314194    2.554728   18.972092    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.850185    4.368019   10.015074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676508    6.584884   10.105766    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396061    6.183180   10.726280    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036873    5.849635   11.659705    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726173    5.489811   12.561789    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482354    5.137508   13.341447    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.198745    4.791961   14.168963    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655395    6.580843   15.023287    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879498    4.386971   15.027276    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389173    6.232965   15.797552    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.148553    5.906284   16.699074    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783424    5.481020   17.467855    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.443198    5.140143   18.218380    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.101954    4.765624   19.040687    ( 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 08:02:48  -109.980280  -2.82
iter:   2 08:03:33  -113.980053  -2.46  -2.47
iter:   3 08:04:18  -109.844913  -2.91  -1.93
iter:   4 08:05:04  -109.767141  -3.72  -2.81
iter:   5 08:05:50  -109.765738c -4.63  -3.33
iter:   6 08:06:35  -109.764617c -5.02  -3.38
iter:   7 08:07:20  -109.764074c -5.01  -3.48
iter:   8 08:08:06  -109.763943c -5.52  -3.71
iter:   9 08:08:51  -109.765002c -5.69  -3.82
iter:  10 08:09:37  -109.763403c -5.97  -3.78
iter:  11 08:10:22  -109.764252c -5.98  -3.89
iter:  12 08:11:08  -109.763969c -6.48  -3.99
iter:  13 08:11:53  -109.763845c -6.61  -4.12c
iter:  14 08:12:39  -109.763690c -6.76  -4.23c
iter:  15 08:13:24  -109.763643c -6.94  -4.44c
iter:  16 08:14:10  -109.763448c -7.03  -4.55c
iter:  17 08:14:56  -109.763691c -7.56c -4.48c

Converged after 17 iterations.

Dipole moment: (-0.979486, -0.824984, 0.083138) |e|*Ang

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

Kinetic:       -187.725949
Potential:      +22.226543
External:        +0.000000
XC:             +59.688688
Entropy (-ST):   -2.166714
Local:           -2.869616
--------------------------
Free energy:   -110.847048
Extrapolated:  -109.763691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57892    1.44849
  0   285     -0.56002    1.36991
  0   286     -0.53007    1.23410
  0   287     -0.51084    1.14147

  1   284     -0.56935    1.40943
  1   285     -0.53534    1.25887
  1   286     -0.50747    1.12491
  1   287     -0.48013    0.98886


Fermi level: -0.48236

No gap

Forces in eV/Ang:
  0 Pd   -0.01372   -0.00743   -0.01689
  1 Pd   -0.01500    0.00600    0.00587
  2 Pd    0.01734   -0.01337   -0.01505
  3 Pd    0.01318   -0.00319    0.00791
  4 Pd    0.02186    0.01369    0.00609
  5 Au    0.03094   -0.00174    0.01356
  6 Pd    0.00151   -0.01403    0.02474
  7 Pd   -0.00079   -0.01194   -0.01543
  8 Pd   -0.01450    0.01517    0.00979
  9 Au    0.00125    0.01036    0.03290
 10 Au    0.01598    0.00091    0.00454
 11 Pd    0.00698    0.00990   -0.01558
 12 Pd   -0.01212   -0.00323    0.01305
 13 Pd    0.00698    0.01007   -0.00090
 14 Pd    0.00520   -0.00467   -0.00572
 15 Pd   -0.00316    0.00986   -0.01655
 16 Pd   -0.00586    0.00716    0.00786
 17 Pd   -0.01235   -0.00182    0.00412
 18 Pd   -0.01648   -0.01371   -0.00967
 19 Pd   -0.01382    0.00569    0.00007
 20 Pd    0.00253   -0.00083   -0.01112
 21 Pd   -0.00258   -0.00258   -0.02898
 22 Pd    0.01260    0.00759   -0.01956
 23 Pd   -0.00297   -0.00628   -0.00301
 24 Au   -0.01000    0.00015    0.04577
 25 Pd   -0.01434    0.00205    0.00528
 26 Au    0.00675   -0.00801    0.00511
 27 Pd    0.02426   -0.00205   -0.00149
 28 Pd    0.00112   -0.00582    0.04631
 29 Pd   -0.01423    0.01266   -0.01250
 30 Au    0.01105    0.00397    0.00012
 31 Pd   -0.00269   -0.01012    0.01443
 32 Pd   -0.00022   -0.00897    0.01620
 33 Pd   -0.00074    0.01178   -0.02980
 34 Pd   -0.02213   -0.00624   -0.00489
 35 Pd   -0.00498    0.01031   -0.00772
 36 Pd   -0.00432   -0.00105   -0.02793
 37 Au   -0.00896    0.00270    0.01460

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.964    13.964   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.854    77.854   1.2% |
Hamiltonian:                                12.348     0.064   0.0% |
 Atomic:                                     1.946     0.948   0.0% |
  XC Correction:                             0.997     0.997   0.0% |
 Calculate atomic Hamiltonians:              5.787     5.787   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.491     4.491   0.1% |
LCAO initialization:                        54.951     0.414   0.0% |
 LCAO eigensolver:                           5.266     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.301     0.301   0.0% |
  Potential matrix:                          4.858     4.858   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              47.877    47.877   0.7% |
 Set positions (LCAO WFS):                   1.395     0.317   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.672     0.672   0.0% |
  ST tci:                                    0.312     0.312   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.401     0.401   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                6295.056   204.897   3.2% ||
 Davidson:                                5417.894  1221.221  18.8% |-------|
  Apply H:                                 440.336   432.145   6.7% |--|
   HMM T:                                    8.191     8.191   0.1% |
  Subspace diag:                           906.886     0.034   0.0% |
   calc_h_matrix:                          609.411   171.126   2.6% ||
    Apply H:                               438.285   429.395   6.6% |--|
     HMM T:                                  8.890     8.890   0.1% |
   diagonalize:                             24.028    24.028   0.4% |
   rotate_psi:                             273.414   273.414   4.2% |-|
  calc. matrices:                         1998.881  1124.851  17.3% |------|
   Apply H:                                874.030   857.534  13.2% |----|
    HMM T:                                  16.496    16.496   0.3% |
  diagonalize:                             314.522   314.522   4.8% |-|
  rotate_psi:                              536.047   536.047   8.3% |--|
 Density:                                  374.887     0.006   0.0% |
  Atomic density matrices:                   1.286     1.286   0.0% |
  Mix:                                     150.903   150.903   2.3% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          222.580   222.574   3.4% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              274.841     1.471   0.0% |
  Atomic:                                   42.345    19.666   0.3% |
   XC Correction:                           22.679    22.679   0.3% |
  Calculate atomic Hamiltonians:           130.817   130.817   2.0% ||
  Communicate:                               0.112     0.112   0.0% |
  Poisson:                                   1.068     1.068   0.0% |
  XC 3D grid:                               99.029    99.029   1.5% ||
 Orthonormalize:                            22.537     0.003   0.0% |
  calc_s_matrix:                             3.801     3.801   0.1% |
  inverse-cholesky:                          0.459     0.459   0.0% |
  projections:                              12.350    12.350   0.2% |
  rotate_psi_s:                              5.925     5.925   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.663    34.663   0.5% |
-------------------------------------------------------------------
Total:                                              6489.268 100.0%

Memory usage: 888.89 MiB
Date: Sun Mar 26 08:15:09 2023
