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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 22:35:49 2023
Arch:   x86_64
Pid:    66331
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.65 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Au             Pd             Au       
                AAu             Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     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 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:37:58  -141.952002
iter:   2 22:38:38  -133.926809  -1.26  -1.20
iter:   3 22:39:22  -135.291859  -1.59  -1.26
iter:   4 22:40:08  -136.128101  -1.28  -1.26
iter:   5 22:40:44  -121.725164  -0.78  -1.28
iter:   6 22:41:28  -117.997716  -1.25  -1.58
iter:   7 22:42:06  -112.320338  -1.85  -1.77
iter:   8 22:42:49  -110.584256  -2.12  -1.83
iter:   9 22:43:26  -110.152097  -2.23  -1.91
iter:  10 22:44:10  -110.592646  -2.42  -2.00
iter:  11 22:44:47  -109.624193  -2.84  -2.01
iter:  12 22:45:29  -109.508507  -3.19  -2.14
iter:  13 22:46:06  -109.404722c -2.95  -2.19
iter:  14 22:46:49  -109.310680c -3.06  -2.32
iter:  15 22:47:31  -109.251709c -3.38  -2.38
iter:  16 22:48:10  -109.215003c -3.39  -2.61
iter:  17 22:48:53  -109.297222c -3.82  -2.74
iter:  18 22:49:30  -109.193076c -3.79  -2.64
iter:  19 22:50:14  -109.187472c -4.34  -3.01
iter:  20 22:50:51  -109.188759c -4.82  -3.22
iter:  21 22:51:34  -109.187795c -4.92  -3.25
iter:  22 22:52:11  -109.187262c -5.34  -3.39
iter:  23 22:52:55  -109.186222c -5.38  -3.48
iter:  24 22:53:32  -109.187656c -5.65  -3.56
iter:  25 22:54:16  -109.186316c -5.74  -3.53
iter:  26 22:54:53  -109.186102c -5.93  -3.70
iter:  27 22:55:37  -109.186144c -6.04  -3.77
iter:  28 22:56:16  -109.185927c -6.20  -3.87
iter:  29 22:56:57  -109.186066c -6.35  -3.95
iter:  30 22:57:41  -109.185987c -6.78  -4.07c
iter:  31 22:58:18  -109.186278c -6.45  -4.07c
iter:  32 22:59:02  -109.186141c -6.94  -4.11c
iter:  33 22:59:39  -109.186131c -6.68  -4.31c
iter:  34 23:00:23  -109.186120c -7.35  -4.46c
iter:  35 23:01:00  -109.186004c -7.20  -4.60c
iter:  36 23:01:44  -109.186024c -7.75c -4.80c

Converged after 36 iterations.

Dipole moment: (-2.674510, -0.951074, 0.088527) |e|*Ang

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

Kinetic:       -185.011271
Potential:      +24.124986
External:        +0.000000
XC:             +55.431979
Entropy (-ST):   -2.092890
Local:           -2.685273
--------------------------
Free energy:   -110.232469
Extrapolated:  -109.186024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49678    1.46308
  0   283     -0.47683    1.38119
  0   284     -0.44102    1.21881
  0   285     -0.42759    1.15403

  1   282     -0.46717    1.33918
  1   283     -0.43481    1.18903
  1   284     -0.40479    1.04123
  1   285     -0.38333    0.93406


Fermi level: -0.39654

No gap

Forces in eV/Ang:
  0 Pd    0.21190    0.00937    0.44797
  1 Pd    0.01313    0.08335    0.34217
  2 Au    0.22143    0.08181   -0.42396
  3 Au   -0.03062    0.09017   -0.67862
  4 Pd    0.20942    0.10607   -0.12296
  5 Au    0.24559   -0.21963   -0.53441
  6 Pd   -0.28412    0.32785    0.03531
  7 Pd   -0.27854    0.12896    0.04397
  8 Pd    0.11337    0.26735    0.31355
  9 Au   -0.07414   -0.09635    0.30237
 10 Pd    0.12566    0.08298    0.27099
 11 Pd    0.25715   -0.22315    0.19930
 12 Pd   -0.30487    0.10123   -0.02700
 13 Pd   -0.05714   -0.00383    0.04849
 14 Au    0.01869    0.10337    0.19303
 15 Pd    0.23841    0.03435   -0.15884
 16 Pd    0.31997    0.05461   -0.07990
 17 Pd    0.08558   -0.05736    0.07462
 18 Pd   -0.01824    0.13678    0.13575
 19 Pd   -0.16355   -0.03280    0.30186
 20 Pd   -0.13719    0.01376    0.02713
 21 Pd    0.06606    0.00547    0.03782
 22 Au    0.09231    0.07162    0.27420
 23 Pd   -0.00278    0.13307   -0.43196
 24 Pd   -0.28046    0.05190    0.15690
 25 Au   -0.18272   -0.15715   -0.66566
 26 Pd    0.22412   -0.23731   -0.03072
 27 Pd   -0.09561   -0.21587   -0.12034
 28 Pd   -0.35621   -0.10290    0.33182
 29 Pd    0.19910   -0.08617    0.26867
 30 Pd   -0.01093    0.00678   -0.02756
 31 Pd   -0.14070   -0.09116   -0.02446
 32 Pd   -0.15219    0.11002   -0.25314
 33 Pd    0.03728   -0.25374   -0.13109
 34 Pd    0.11396   -0.01173    0.10247
 35 Au   -0.04940    0.09035    0.43859
 36 Pd    0.07215   -0.12595   -0.05111
 37 Pd   -0.24438   -0.17362   -0.57663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300839    0.000937   10.113811    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075794    2.206547   10.103231    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609543    4.038236   10.845843    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.789505    1.840860   10.820377    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.300591    3.674293   11.695168    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509376    1.443512   11.654023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943486    3.330103   12.530221    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149212    1.112002   12.531086    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701321    2.957684   13.377270    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887737    0.723102   13.376152    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394799    2.572879   14.192239    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613115    0.344054   14.185070    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043995    2.208335   14.981666    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273935   -0.000383   14.989214    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794436    1.842180   15.822893    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611241    4.033491   15.787707    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516813    1.470936   16.614826    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288207    3.657950   16.630278    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175241    1.112784   17.455616    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955542    3.294038   17.472227    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881432    0.734113   18.263979    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696589    2.931496   18.265048    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.596631    0.373531   19.107912    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381955    2.577888   19.037295    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841268    4.401614   10.084704    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.645874    6.578921   10.002448    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.404644    6.204537   10.885167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064921    5.840312   11.695430    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731110    5.485240   12.559871    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504726    5.120544   13.372782    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175972    4.763471   14.162384    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650076    6.585520   14.981919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854095    4.407426   14.959052    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385960    6.202893   15.790482    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085878    5.860726   16.633063    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.761790    5.504565   17.485900    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492032    5.116566   18.256155    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152627    4.745431   19.022828    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:02:51  -117.074332  -1.34
iter:   2 23:03:28  -146.704880  -1.15  -1.78
iter:   3 23:04:12  -113.494357  -1.78  -1.44
iter:   4 23:04:49  -110.045121  -2.12  -1.96
iter:   5 23:05:34  -109.849931  -2.90  -2.33
iter:   6 23:06:11  -109.823760c -2.92  -2.36
iter:   7 23:06:56  -109.569310c -3.52  -2.37
iter:   8 23:07:33  -109.504599  -3.41  -2.60
iter:   9 23:08:13  -109.489248c -3.73  -2.78
iter:  10 23:08:47  -109.485352c -4.25  -2.94
iter:  11 23:09:27  -109.484687c -4.67  -3.03
iter:  12 23:10:00  -109.481731c -4.53  -3.10
iter:  13 23:10:41  -109.484755c -4.77  -3.26
iter:  14 23:11:14  -109.484396c -5.12  -3.30
iter:  15 23:11:55  -109.481320c -5.11  -3.30
iter:  16 23:12:29  -109.481677c -5.23  -3.64
iter:  17 23:13:10  -109.481093c -5.65  -3.76
iter:  18 23:13:43  -109.481257c -6.05  -3.86
iter:  19 23:14:24  -109.480923c -6.25  -3.93
iter:  20 23:14:57  -109.481371c -6.42  -4.00
iter:  21 23:15:40  -109.480829c -6.28  -3.88
iter:  22 23:16:19  -109.480784c -6.65  -4.09c
iter:  23 23:17:06  -109.480857c -6.74  -4.24c
iter:  24 23:17:52  -109.480806c -6.86  -4.41c
iter:  25 23:18:32  -109.480912c -7.23  -4.56c
iter:  26 23:19:18  -109.480865c -7.60c -4.60c

Converged after 26 iterations.

Dipole moment: (-2.990513, -1.607580, 0.172911) |e|*Ang

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

Kinetic:       -193.659663
Potential:      +31.433402
External:        +0.000000
XC:             +56.493537
Entropy (-ST):   -2.089216
Local:           -2.703534
--------------------------
Free energy:   -110.525474
Extrapolated:  -109.480865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50996    1.44535
  0   283     -0.48901    1.35760
  0   284     -0.46022    1.22623
  0   285     -0.44692    1.16227

  1   282     -0.48267    1.32968
  1   283     -0.45133    1.18363
  1   284     -0.42537    1.05587
  1   285     -0.39750    0.91681


Fermi level: -0.41418

No gap

Forces in eV/Ang:
  0 Pd    0.13360   -0.04011    0.15411
  1 Pd   -0.01038    0.05358    0.20711
  2 Au    0.04113    0.02183   -0.10108
  3 Au    0.06272   -0.04437   -0.08449
  4 Pd   -0.05732    0.01177   -0.07554
  5 Au   -0.19120    0.09722   -0.18158
  6 Pd    0.02262   -0.11229    0.06479
  7 Pd    0.01665   -0.01045    0.12338
  8 Pd    0.08522   -0.08714   -0.15328
  9 Au    0.02207    0.00753   -0.23338
 10 Pd   -0.01776   -0.01851   -0.06732
 11 Pd    0.08338    0.05146   -0.04325
 12 Pd   -0.02444    0.02122    0.03865
 13 Pd   -0.02506    0.00902    0.04511
 14 Au   -0.01573    0.05245    0.13179
 15 Pd   -0.02403    0.04200    0.09241
 16 Pd    0.03366   -0.06917    0.01808
 17 Pd    0.09726    0.02606   -0.09889
 18 Pd    0.07091   -0.00837    0.11056
 19 Pd    0.02874   -0.01651    0.13092
 20 Pd   -0.00572   -0.04131    0.01052
 21 Pd    0.01341   -0.00946   -0.00755
 22 Au    0.00374    0.06590    0.04024
 23 Pd   -0.03352    0.03742   -0.19204
 24 Pd   -0.11639    0.02095    0.11194
 25 Au    0.11294   -0.05890   -0.13263
 26 Pd   -0.04568    0.06043    0.00203
 27 Pd   -0.10282   -0.02080   -0.05653
 28 Pd    0.01088    0.03967   -0.08795
 29 Pd    0.04221   -0.03991   -0.09802
 30 Pd    0.00704    0.01247    0.05475
 31 Pd   -0.09762   -0.02406    0.14954
 32 Pd   -0.08581   -0.01448    0.16926
 33 Pd    0.07322    0.03150    0.09688
 34 Pd    0.09496    0.04011    0.03462
 35 Au   -0.01862   -0.02568    0.19454
 36 Pd   -0.03337    0.02679   -0.08195
 37 Pd   -0.14676   -0.08926   -0.29555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320149   -0.003453   10.140010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074864    2.214260   10.133430    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618500    4.042301   10.826149    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796061    1.837544   10.797663    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298099    3.677680   11.684189    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492326    1.450354   11.623026    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940584    3.323630   12.538285    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145738    1.113299   12.545993    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713218    2.952911   13.365850    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888822    0.722103   13.355390    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395199    2.572370   14.189795    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627576    0.345613   14.183985    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.035331    2.212705   14.985549    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269977    0.000570   14.995290    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793004    1.850150   15.841632    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613100    4.038939   15.795173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526819    1.464107   16.615345    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300940    3.659814   16.620449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182970    1.114467   17.470832    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955663    3.291525   17.492967    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878135    0.729672   18.265701    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699392    2.930524   18.264917    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598838    0.382421   19.117785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378081    2.584718   19.007082    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.822597    4.405002   10.100485    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655220    6.569179    9.974498    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.403762    6.206846   10.884806    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051360    5.833779   11.686668    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725479    5.487775   12.556249    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513376    5.114335   13.366794    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176563    4.765023   14.168092    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.636240    6.581020   14.998488    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.841383    4.407897   14.973457    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395022    6.201588   15.798993    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098897    5.865070   16.638984    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.758716    5.503382   17.516526    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489621    5.117190   18.245832    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131191    4.731912   18.978031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:20:25  -111.687302  -1.99
iter:   2 23:21:04  -126.249962  -1.58  -2.02
iter:   3 23:21:50  -111.226278  -2.14  -1.64
iter:   4 23:22:28  -109.721148  -2.68  -2.19
iter:   5 23:23:13  -109.598771  -3.32  -2.66
iter:   6 23:23:51  -109.588379c -3.54  -2.84
iter:   7 23:24:35  -109.573923c -4.35  -2.96
iter:   8 23:25:10  -109.564034c -4.31  -3.01
iter:   9 23:25:49  -109.563363c -4.66  -3.22
iter:  10 23:26:22  -109.561855c -5.07  -3.33
iter:  11 23:27:00  -109.562524c -5.40  -3.43
iter:  12 23:27:30  -109.563499c -5.06  -3.47
iter:  13 23:28:18  -109.561870c -5.40  -3.51
iter:  14 23:29:22  -109.561711c -5.85  -3.59
iter:  15 23:30:10  -109.561473c -5.69  -3.80
iter:  16 23:30:54  -109.561510c -6.07  -3.98
iter:  17 23:31:33  -109.561087c -6.24  -4.02c
iter:  18 23:32:12  -109.561095c -6.26  -4.12c
iter:  19 23:32:51  -109.561110c -6.92  -4.35c
iter:  20 23:33:32  -109.561011c -7.05  -4.40c
iter:  21 23:34:19  -109.561053c -7.27  -4.43c
iter:  22 23:35:04  -109.561062c -7.31  -4.63c
iter:  23 23:35:47  -109.561111c -7.60c -4.77c

Converged after 23 iterations.

Dipole moment: (-3.339096, -1.529186, 0.163963) |e|*Ang

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

Kinetic:       -194.871168
Potential:      +32.353795
External:        +0.000000
XC:             +56.670876
Entropy (-ST):   -2.077885
Local:           -2.675671
--------------------------
Free energy:   -110.600053
Extrapolated:  -109.561111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51862    1.43952
  0   283     -0.49648    1.34601
  0   284     -0.46951    1.22230
  0   285     -0.45574    1.15595

  1   282     -0.49029    1.31849
  1   283     -0.45905    1.17204
  1   284     -0.43700    1.06341
  1   285     -0.40430    0.90035


Fermi level: -0.42430

No gap

Forces in eV/Ang:
  0 Pd    0.05673   -0.00027    0.08285
  1 Pd   -0.00948    0.00574    0.11819
  2 Au   -0.04112    0.02349   -0.07910
  3 Au    0.00592   -0.00099   -0.06693
  4 Pd   -0.06382   -0.02257   -0.02392
  5 Au   -0.02758    0.03686   -0.08715
  6 Pd    0.06428   -0.05857    0.11057
  7 Pd   -0.03713   -0.04326    0.07863
  8 Pd   -0.00920   -0.03970   -0.05313
  9 Au    0.03327    0.00255   -0.00113
 10 Pd   -0.03816   -0.00391   -0.07681
 11 Pd   -0.03650    0.06517   -0.03629
 12 Pd    0.08593   -0.06520    0.04266
 13 Pd    0.02124   -0.01875    0.01542
 14 Au   -0.02800   -0.04918   -0.10154
 15 Pd   -0.04006    0.00376    0.00605
 16 Pd   -0.01913   -0.02874   -0.01530
 17 Pd    0.01536   -0.01916   -0.18950
 18 Pd    0.05311   -0.01242    0.08367
 19 Pd    0.05188   -0.02563    0.08758
 20 Pd    0.02333   -0.03886    0.05370
 21 Pd   -0.00190   -0.00496    0.03482
 22 Au   -0.00818    0.03472    0.00411
 23 Pd   -0.03238    0.00291   -0.08073
 24 Pd   -0.02626   -0.01635    0.07565
 25 Au    0.12260   -0.02846   -0.05198
 26 Pd   -0.03901    0.06095   -0.03027
 27 Pd   -0.07996    0.03570    0.02188
 28 Pd    0.04392    0.01608   -0.02525
 29 Pd   -0.02316    0.04844   -0.03602
 30 Pd    0.00074    0.01773   -0.00088
 31 Pd    0.00676    0.00919    0.00518
 32 Pd    0.02369   -0.04297    0.09694
 33 Pd    0.03689    0.07155    0.01978
 34 Pd    0.06751    0.06602    0.03118
 35 Au   -0.02551   -0.02506    0.14480
 36 Pd   -0.05254    0.05688   -0.04951
 37 Pd   -0.07171   -0.01129   -0.09363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340424   -0.005401   10.170282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073083    2.219659   10.169940    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618603    4.048826   10.799729    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799658    1.836894   10.768886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289213    3.676859   11.673957    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482932    1.456839   11.588886    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946218    3.315104   12.559938    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135074    1.108496   12.565811    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718503    2.947468   13.355757    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893756    0.720951   13.349140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390757    2.572463   14.179570    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.631342    0.354129   14.180000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041524    2.205512   14.993794    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270884   -0.002013   15.001076    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788115    1.847175   15.836304    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610312    4.042425   15.797746    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.532018    1.457038   16.612243    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310192    3.656971   16.586711    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194737    1.114827   17.492638    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962089    3.285930   17.519821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878763    0.721624   18.275325    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701128    2.929353   18.270817    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.599603    0.392825   19.126091    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371134    2.589828   18.975490    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.806671    4.404552   10.121517    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.676884    6.558404    9.945841    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.399720    6.214875   10.879485    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031360    5.833990   11.684753    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725808    5.490316   12.554363    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515935    5.118195   13.361395    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176826    4.768627   14.170254    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629365    6.579376   15.006627    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837580    4.402546   14.992564    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405457    6.209456   15.804540    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116882    5.877409   16.647817    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.752694    5.499891   17.558555    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480996    5.125070   18.232656    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107194    4.721942   18.936054    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:36:50  -110.116196  -2.02
iter:   2 23:37:25  -114.389417  -2.20  -2.32
iter:   3 23:38:09  -109.881905  -2.63  -1.91
iter:   4 23:38:49  -109.632553  -3.30  -2.52
iter:   5 23:39:32  -109.629659c -3.79  -2.92
iter:   6 23:40:16  -109.620294c -4.19  -2.93
iter:   7 23:41:02  -109.614475c -4.29  -3.08
iter:   8 23:41:47  -109.612683c -4.66  -3.25
iter:   9 23:42:23  -109.612125c -4.93  -3.41
iter:  10 23:43:13  -109.613793c -4.95  -3.51
iter:  11 23:43:52  -109.611913c -5.41  -3.56
iter:  12 23:44:31  -109.611904c -5.68  -3.65
iter:  13 23:45:18  -109.611719c -5.72  -3.81
iter:  14 23:45:51  -109.611566c -5.94  -4.00
iter:  15 23:46:24  -109.611543c -6.22  -4.07c
iter:  16 23:47:01  -109.611426c -6.45  -4.11c
iter:  17 23:47:32  -109.611489c -6.78  -4.19c
iter:  18 23:48:01  -109.611368c -6.84  -4.22c
iter:  19 23:48:43  -109.611495c -6.90  -4.25c
iter:  20 23:49:13  -109.611503c -7.06  -4.44c
iter:  21 23:49:42  -109.611510c -7.33  -4.55c
iter:  22 23:50:23  -109.611514c -7.25  -4.63c
iter:  23 23:50:53  -109.611479c -7.79c -4.83c

Converged after 23 iterations.

Dipole moment: (-3.908579, -1.264913, 0.133341) |e|*Ang

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

Kinetic:       -195.983812
Potential:      +33.196312
External:        +0.000000
XC:             +56.872743
Entropy (-ST):   -2.061782
Local:           -2.665832
--------------------------
Free energy:   -110.642370
Extrapolated:  -109.611479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53067    1.43611
  0   283     -0.50560    1.32932
  0   284     -0.48033    1.21246
  0   285     -0.46566    1.14144

  1   282     -0.49934    1.30116
  1   283     -0.47024    1.16380
  1   284     -0.45245    1.07620
  1   285     -0.41351    0.88217


Fermi level: -0.43718

No gap

Forces in eV/Ang:
  0 Pd    0.02186    0.00031   -0.00344
  1 Pd   -0.00124   -0.04868    0.03656
  2 Au   -0.05431   -0.02077   -0.00748
  3 Au   -0.01657    0.01350   -0.00833
  4 Pd   -0.04719   -0.00726    0.03385
  5 Au    0.02367    0.02155   -0.00121
  6 Pd    0.03009    0.00896    0.07125
  7 Pd    0.00675   -0.04564    0.02523
  8 Pd   -0.02734    0.03411   -0.04656
  9 Au   -0.01358   -0.01610   -0.02068
 10 Pd   -0.02455    0.00273   -0.06926
 11 Pd   -0.04546    0.03912   -0.04513
 12 Pd    0.05366   -0.07163    0.02749
 13 Pd    0.02368   -0.02829    0.01200
 14 Au    0.02278   -0.04023   -0.02549
 15 Pd   -0.04794   -0.01357   -0.03495
 16 Pd   -0.05368    0.02272   -0.05003
 17 Pd   -0.03141   -0.02157   -0.10831
 18 Pd    0.02790   -0.00705    0.02466
 19 Pd    0.04218   -0.02886    0.00528
 20 Pd    0.03669   -0.00519    0.02527
 21 Pd   -0.03695   -0.02097   -0.01445
 22 Au   -0.00868   -0.00644   -0.01022
 23 Pd   -0.01187    0.00800    0.00024
 24 Pd    0.03371   -0.00227    0.03823
 25 Au    0.05075    0.03667    0.02315
 26 Pd   -0.01686    0.03669   -0.04193
 27 Pd   -0.01906    0.01493    0.08085
 28 Pd    0.03999   -0.00947    0.01042
 29 Pd   -0.04766    0.03749   -0.00757
 30 Pd    0.01311    0.01335   -0.04087
 31 Pd    0.03902   -0.03470    0.01644
 32 Pd    0.07903   -0.00398    0.04923
 33 Pd    0.00233    0.04275   -0.02404
 34 Pd    0.01439    0.02703    0.01216
 35 Au   -0.01992    0.00180    0.04258
 36 Pd   -0.02148    0.02582   -0.02578
 37 Pd   -0.01441    0.04571    0.04218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349428   -0.006281   10.178980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072531    2.215581   10.185091    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613354    4.047926   10.791222    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799025    1.838148   10.759113    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281796    3.676446   11.674880    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482350    1.461249   11.578186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950091    3.314427   12.573539    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133362    1.102345   12.574305    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717741    2.950609   13.347099    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892868    0.718460   13.343004    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387192    2.572865   14.169250    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628621    0.360317   14.173801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047607    2.196105   14.999077    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273370   -0.005860   15.004436    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790043    1.842912   15.835195    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604421    4.042087   15.794583    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527936    1.457894   16.605402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309621    3.653988   16.566431    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201188    1.114425   17.501546    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968212    3.281002   17.528097    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882830    0.719087   18.280314    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697230    2.926390   18.269956    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.599072    0.395019   19.127902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367986    2.592804   18.965630    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.805361    4.404751   10.132125    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.687778    6.559726    9.939331    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397143    6.220768   10.873260    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023737    5.834672   11.693237    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729605    5.489740   12.555329    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511835    5.122528   13.359110    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178591    4.771111   14.166212    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.631035    6.573966   15.012314    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844928    4.401423   15.003488    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408739    6.215548   15.803410    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123547    5.883366   16.651731    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.748724    5.499526   17.575530    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476685    5.129482   18.225783    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098196    4.723968   18.927568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:51:52  -109.714404  -2.61
iter:   2 23:52:21  -109.760473  -3.28  -2.72
iter:   3 23:52:55  -109.797618c -3.50  -2.64
iter:   4 23:53:29  -109.638185c -3.98  -2.56
iter:   5 23:54:12  -109.630289c -4.65  -3.11
iter:   6 23:54:41  -109.627617c -4.71  -3.25
iter:   7 23:55:10  -109.627082c -4.91  -3.41
iter:   8 23:56:02  -109.626921c -5.29  -3.55
iter:   9 23:56:55  -109.626873c -5.48  -3.68
iter:  10 23:57:36  -109.627767c -5.58  -3.70
iter:  11 23:58:11  -109.626796c -6.03  -3.74
iter:  12 23:58:42  -109.626774c -6.12  -3.95
iter:  13 23:59:10  -109.626525c -6.30  -4.08c
iter:  14 23:59:40  -109.626480c -6.44  -4.24c
iter:  15 00:00:14  -109.626418c -6.66  -4.34c
iter:  16 00:00:50  -109.626325c -7.03  -4.43c
iter:  17 00:01:24  -109.626414c -7.39  -4.37c
iter:  18 00:02:00  -109.626427c -7.28  -4.53c
iter:  19 00:02:37  -109.626471c -7.54c -4.67c

Converged after 19 iterations.

Dipole moment: (-4.051926, -0.998095, 0.101608) |e|*Ang

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

Kinetic:       -196.109906
Potential:      +33.269502
External:        +0.000000
XC:             +56.889580
Entropy (-ST):   -2.055422
Local:           -2.647937
--------------------------
Free energy:   -110.654182
Extrapolated:  -109.626471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53506    1.43795
  0   283     -0.50854    1.32485
  0   284     -0.48291    1.20592
  0   285     -0.46806    1.13384

  1   282     -0.50168    1.29382
  1   283     -0.47397    1.16273
  1   284     -0.45705    1.07943
  1   285     -0.41594    0.87471


Fermi level: -0.44113

No gap

Forces in eV/Ang:
  0 Pd   -0.00532   -0.01359   -0.00829
  1 Pd   -0.00967   -0.01517    0.01665
  2 Au   -0.01679    0.00378   -0.00248
  3 Au   -0.00430    0.01078    0.00248
  4 Pd   -0.00759    0.00764    0.02542
  5 Au    0.03345   -0.01670    0.00815
  6 Pd   -0.00923    0.01594    0.02716
  7 Pd    0.00635   -0.02167    0.00545
  8 Pd   -0.03165    0.01009   -0.01693
  9 Au   -0.00686    0.00621    0.01104
 10 Pd    0.00345   -0.00189   -0.03321
 11 Pd   -0.03102    0.01656   -0.03394
 12 Pd    0.02058   -0.03200    0.01582
 13 Pd    0.00299   -0.00524    0.02110
 14 Au   -0.00086   -0.03214   -0.04421
 15 Pd   -0.00466   -0.01110   -0.01984
 16 Pd   -0.00239    0.02126   -0.02895
 17 Pd   -0.01190   -0.00097   -0.00443
 18 Pd   -0.00645    0.01447   -0.00369
 19 Pd   -0.02342   -0.00475   -0.01184
 20 Pd    0.01562    0.00342    0.01386
 21 Pd   -0.00727   -0.00815   -0.00748
 22 Au    0.00491   -0.00401   -0.02015
 23 Pd   -0.00580    0.01378   -0.01047
 24 Pd    0.01444    0.01639    0.02205
 25 Au    0.00777    0.00956    0.02140
 26 Pd    0.01165   -0.00374   -0.03244
 27 Pd    0.01238    0.00984    0.03645
 28 Pd    0.00956   -0.00209    0.01885
 29 Pd   -0.00981    0.02576   -0.00216
 30 Pd    0.00912    0.00211   -0.00172
 31 Pd    0.03805   -0.00518    0.01415
 32 Pd    0.02367   -0.00786    0.02523
 33 Pd    0.00877   -0.01012   -0.02947
 34 Pd   -0.02765   -0.00478    0.00020
 35 Au   -0.00669    0.01255    0.01722
 36 Pd    0.00180   -0.01484   -0.02483
 37 Pd    0.00318    0.01687    0.01651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351391   -0.008482   10.180711    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071087    2.213190   10.191656    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610439    4.048435   10.788462    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798740    1.839538   10.756815    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279026    3.677449   11.677851    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485445    1.460490   11.575857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949747    3.315701   12.580198    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133870    1.098267   12.577497    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714010    2.952001   13.342297    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891956    0.718829   13.341885    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386853    2.572593   14.162512    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624601    0.363991   14.167921    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051305    2.190230   15.002429    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274079   -0.007236   15.008152    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790171    1.838204   15.829978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602567    4.040848   15.791937    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527130    1.460388   16.600394    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308609    3.653429   16.561225    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202059    1.116216   17.503564    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966490    3.279310   17.529104    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885597    0.718760   18.283199    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695640    2.924699   18.268808    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.599655    0.395380   19.125932    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366385    2.595448   18.960985    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.806168    4.407067   10.137846    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.691646    6.560786    9.939842    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397913    6.221773   10.867807    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023164    5.835938   11.699248    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731596    5.489599   12.557484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510071    5.126494   13.357805    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180163    4.771954   14.165563    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635689    6.572099   15.016193    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848857    4.400074   15.009964    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411020    6.215577   15.799935    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121880    5.884181   16.652773    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.746941    5.500938   17.582485    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475861    5.128564   18.220646    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.095847    4.725940   18.926011    ( 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 00:03:31  -109.659079  -3.21
iter:   2 00:04:08  -109.809731  -3.60  -2.95
iter:   3 00:04:41  -109.651530c -3.91  -2.58
iter:   4 00:05:19  -109.634066c -4.62  -2.99
iter:   5 00:06:08  -109.631878c -5.27  -3.44
iter:   6 00:06:55  -109.631393c -5.29  -3.59
iter:   7 00:07:42  -109.631337c -5.49  -3.75
iter:   8 00:08:38  -109.631491c -5.91  -3.89
iter:   9 00:09:24  -109.631317c -6.15  -3.94
iter:  10 00:10:14  -109.631437c -6.08  -3.89
iter:  11 00:10:56  -109.631225c -6.45  -4.17c
iter:  12 00:11:35  -109.631251c -6.72  -4.30c
iter:  13 00:12:20  -109.631118c -6.98  -4.41c
iter:  14 00:13:09  -109.631093c -7.01  -4.56c
iter:  15 00:13:51  -109.631118c -7.35  -4.70c
iter:  16 00:14:44  -109.631068c -7.61c -4.74c

Converged after 16 iterations.

Dipole moment: (-4.241118, -0.852639, 0.084056) |e|*Ang

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

Kinetic:       -195.583032
Potential:      +32.808132
External:        +0.000000
XC:             +56.826752
Entropy (-ST):   -2.053754
Local:           -2.656043
--------------------------
Free energy:   -110.657946
Extrapolated:  -109.631068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53576    1.44027
  0   283     -0.50852    1.32425
  0   284     -0.48250    1.20341
  0   285     -0.46751    1.13058

  1   282     -0.50127    1.29143
  1   283     -0.47394    1.16203
  1   284     -0.45693    1.07825
  1   285     -0.41515    0.87028


Fermi level: -0.44124

No gap

Forces in eV/Ang:
  0 Pd   -0.00231   -0.01484    0.00001
  1 Pd   -0.00358   -0.00034    0.02116
  2 Au    0.00855   -0.00270    0.01127
  3 Au    0.00335    0.00842    0.01233
  4 Pd    0.00130    0.00849    0.01576
  5 Au    0.01012   -0.00298    0.00455
  6 Pd   -0.01398    0.00862    0.00499
  7 Pd    0.00684   -0.00949    0.00052
  8 Pd   -0.00660    0.01040   -0.01077
  9 Au   -0.00599   -0.00010   -0.00737
 10 Pd    0.00477    0.00438   -0.00869
 11 Pd   -0.00089    0.00122   -0.01974
 12 Pd   -0.01044   -0.00557    0.00342
 13 Pd   -0.00015   -0.00234    0.01407
 14 Au    0.00527   -0.00486   -0.00114
 15 Pd   -0.00125   -0.01098   -0.01787
 16 Pd   -0.00142    0.00712   -0.02237
 17 Pd   -0.00277   -0.00132   -0.00188
 18 Pd   -0.00894   -0.00660   -0.00277
 19 Pd   -0.00591    0.00142   -0.01553
 20 Pd    0.00348    0.00165   -0.00211
 21 Pd   -0.01256   -0.00075   -0.02541
 22 Au    0.00684   -0.00039   -0.02315
 23 Pd   -0.00627    0.00318   -0.00888
 24 Pd    0.00440    0.00595    0.02553
 25 Au   -0.00975    0.00760    0.01978
 26 Pd    0.01137   -0.00702   -0.01625
 27 Pd    0.01440    0.00531    0.01875
 28 Pd   -0.00003    0.00087    0.02908
 29 Pd    0.00094    0.00265   -0.00957
 30 Pd    0.00152   -0.00121    0.00958
 31 Pd    0.00996   -0.00899    0.01567
 32 Pd    0.00493    0.00159    0.01449
 33 Pd    0.00622   -0.00775   -0.01997
 34 Pd   -0.00814   -0.00277   -0.00294
 35 Au   -0.00950    0.01056    0.00286
 36 Pd   -0.00240   -0.00636   -0.02436
 37 Pd    0.00674    0.00943    0.00772

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.020    16.020   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.956    84.956   1.4% ||
Hamiltonian:                                18.941     0.063   0.0% |
 Atomic:                                     3.427     2.408   0.0% |
  XC Correction:                             1.018     1.018   0.0% |
 Calculate atomic Hamiltonians:              6.927     6.927   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 8.454     8.454   0.1% |
LCAO initialization:                        60.023     0.984   0.0% |
 LCAO eigensolver:                           7.667     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.351     0.351   0.0% |
  Potential matrix:                          7.177     7.177   0.1% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                              48.891    48.891   0.8% |
 Set positions (LCAO WFS):                   2.481     0.438   0.0% |
  Basic WFS set positions:                   0.016     0.016   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.347     1.347   0.0% |
  ST tci:                                    0.519     0.519   0.0% |
  mktci:                                     0.160     0.160   0.0% |
PWDescriptor:                                0.516     0.516   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                5729.126   281.502   4.7% |-|
 Davidson:                                4701.723   927.159  15.6% |-----|
  Apply H:                                 477.776   466.773   7.8% |--|
   HMM T:                                   11.003    11.003   0.2% |
  Subspace diag:                           846.810     0.039   0.0% |
   calc_h_matrix:                          620.717   140.424   2.4% ||
    Apply H:                               480.293   468.832   7.9% |--|
     HMM T:                                 11.461    11.461   0.2% |
   diagonalize:                             21.277    21.277   0.4% |
   rotate_psi:                             204.778   204.778   3.4% ||
  calc. matrices:                         1770.247   821.118  13.8% |-----|
   Apply H:                                949.129   927.247  15.6% |-----|
    HMM T:                                  21.882    21.882   0.4% |
  diagonalize:                             316.935   316.935   5.3% |-|
  rotate_psi:                              362.795   362.795   6.1% |-|
 Density:                                  449.382     0.007   0.0% |
  Atomic density matrices:                   1.217     1.217   0.0% |
  Mix:                                     177.491   177.491   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          270.564   270.556   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              282.269     1.600   0.0% |
  Atomic:                                   44.107    24.159   0.4% |
   XC Correction:                           19.948    19.948   0.3% |
  Calculate atomic Hamiltonians:           133.033   133.033   2.2% ||
  Communicate:                               1.474     1.474   0.0% |
  Poisson:                                   0.929     0.929   0.0% |
  XC 3D grid:                              101.127   101.127   1.7% ||
 Orthonormalize:                            14.249     0.003   0.0% |
  calc_s_matrix:                             2.498     2.498   0.0% |
  inverse-cholesky:                          0.199     0.199   0.0% |
  projections:                               7.937     7.937   0.1% |
  rotate_psi_s:                              3.612     3.612   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.563    38.563   0.6% |
-------------------------------------------------------------------
Total:                                              5948.172 100.0%

Memory usage: 893.51 MiB
Date: Sat Mar 25 00:14:57 2023
