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

User:   lacmarco@node040.cluster
Date:   Sat Mar 25 01:26:05 2023
Arch:   x86_64
Pid:    85084
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: 174.62 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                   
                   PAu                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Au             Au       
                AAu             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Au    Pd       Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             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 Pd     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 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:27:27  -140.226569
iter:   2 01:27:55  -131.464833  -1.32  -1.21
iter:   3 01:28:23  -139.039329  -1.43  -1.27
iter:   4 01:28:51  -130.690495  -1.19  -1.24
iter:   5 01:29:18  -121.365977  -0.64  -1.32
iter:   6 01:29:50  -113.935966  -1.72  -1.70
iter:   7 01:30:19  -110.159514  -1.93  -1.79
iter:   8 01:30:47  -109.386887  -2.33  -1.84
iter:   9 01:31:23  -111.605383  -2.00  -1.93
iter:  10 01:32:03  -108.746223  -2.62  -1.91
iter:  11 01:32:38  -108.701627  -2.82  -2.09
iter:  12 01:33:14  -108.574359c -3.14  -2.19
iter:  13 01:33:57  -108.411641  -3.00  -2.23
iter:  14 01:34:33  -108.343446c -3.07  -2.33
iter:  15 01:35:09  -108.330475c -3.46  -2.44
iter:  16 01:35:45  -108.290842c -3.66  -2.52
iter:  17 01:36:21  -108.260998c -3.65  -2.57
iter:  18 01:36:57  -108.253804c -3.95  -2.76
iter:  19 01:37:33  -108.253436c -4.36  -2.87
iter:  20 01:38:09  -108.253628c -4.30  -2.91
iter:  21 01:38:45  -108.249846c -4.84  -3.00
iter:  22 01:39:21  -108.248873c -4.58  -3.14
iter:  23 01:39:57  -108.250254c -4.98  -3.37
iter:  24 01:40:33  -108.247244c -5.42  -3.35
iter:  25 01:41:10  -108.247160c -5.92  -3.62
iter:  26 01:41:46  -108.247547c -5.72  -3.67
iter:  27 01:42:23  -108.247035c -5.90  -3.73
iter:  28 01:43:13  -108.246995c -6.20  -3.84
iter:  29 01:44:05  -108.247374c -6.25  -4.01c
iter:  30 01:44:48  -108.246981c -6.45  -3.87
iter:  31 01:45:33  -108.247047c -6.93  -4.16c
iter:  32 01:46:21  -108.247086c -6.90  -4.31c
iter:  33 01:47:09  -108.247081c -6.98  -4.43c
iter:  34 01:47:55  -108.247108c -7.84c -4.56c

Converged after 34 iterations.

Dipole moment: (-0.339133, -0.033950, -0.037361) |e|*Ang

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

Kinetic:       -176.903392
Potential:      +18.416738
External:        +0.000000
XC:             +53.994497
Entropy (-ST):   -2.098393
Local:           -2.705755
--------------------------
Free energy:   -109.296305
Extrapolated:  -108.247108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50608    1.41758
  0   283     -0.48845    1.34225
  0   284     -0.46879    1.25271
  0   285     -0.43047    1.06660

  1   282     -0.50117    1.39713
  1   283     -0.46904    1.25391
  1   284     -0.45073    1.16647
  1   285     -0.41823    1.00552


Fermi level: -0.41713

No gap

Forces in eV/Ang:
  0 Pd    0.26788    0.09527    0.62996
  1 Pd   -0.08226   -0.08714    0.27873
  2 Pd    0.18310    0.24791   -0.07362
  3 Au    0.17322   -0.24913   -0.72824
  4 Pd   -0.18624    0.02398   -0.27067
  5 Pd    0.22805   -0.12442   -0.29133
  6 Au   -0.48241    0.19919   -0.00553
  7 Pd   -0.25054   -0.08984   -0.07607
  8 Au    0.26306   -0.05921    0.07169
  9 Pd   -0.04967   -0.33906    0.13391
 10 Pd    0.31919   -0.04070   -0.16355
 11 Pd    0.08451   -0.28544   -0.06382
 12 Pd   -0.07347    0.15171   -0.18119
 13 Pd   -0.11401   -0.12065   -0.30878
 14 Pd   -0.21806   -0.01857    0.10829
 15 Au    0.01994    0.11367    0.18420
 16 Au   -0.17389   -0.33575   -0.12864
 17 Pd    0.39121    0.33549   -0.07259
 18 Au    0.26000   -0.03169    0.67972
 19 Pd    0.17430    0.13214    0.19586
 20 Pd    0.18606    0.01187    0.12857
 21 Pd   -0.34968   -0.02564    0.11826
 22 Pd   -0.11101   -0.17708   -0.08103
 23 Au   -0.04725    0.20174    0.37635
 24 Pd   -0.03165    0.18966    0.04102
 25 Pd   -0.13566   -0.14811    0.09847
 26 Pd   -0.00923   -0.12284    0.06780
 27 Pd   -0.17941    0.09751   -0.30247
 28 Pd   -0.02070    0.26383   -0.19321
 29 Pd    0.32240    0.10122   -0.25170
 30 Pd   -0.09549    0.09123    0.04347
 31 Au    0.05093    0.13608   -0.17383
 32 Pd   -0.37734    0.03172    0.17835
 33 Pd    0.19361   -0.00317    0.00245
 34 Pd    0.04937   -0.24978    0.28466
 35 Pd   -0.05895   -0.16952    0.25208
 36 Pd    0.04109    0.27804    0.01325
 37 Pd   -0.16635   -0.02249   -0.54078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306437    0.009527   10.132010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066255    2.189498   10.096887    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605710    4.054847   10.880877    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809889    1.806930   10.815415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261024    3.666085   11.680398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.507621    1.453033   11.678332    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.923657    3.317237   12.526137    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152011    1.090122   12.519083    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716290    2.925028   13.353083    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890184    0.698832   13.359306    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414151    2.560511   14.148785    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595851    0.337824   14.158758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067134    2.213383   14.966246    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268248   -0.012065   14.953487    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770761    1.829986   15.814419    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589394    4.041422   15.822011    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.467427    1.431899   16.609952    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318770    3.697236   16.615556    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203065    1.095937   17.510013    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989328    3.310532   17.461627    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913757    0.733925   18.274123    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655016    2.928385   18.273093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576299    0.348660   19.072389    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377508    2.584755   19.118126    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866149    4.415390   10.073116    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650581    6.579824   10.078861    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381310    6.215983   10.895019    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056541    5.871649   11.677217    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764660    5.521913   12.507369    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517056    5.139283   13.320745    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167516    4.771916   14.169487    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669240    6.608244   14.966983    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831580    4.399596   15.002200    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401594    6.227951   15.803836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079418    5.836920   16.651282    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.760836    5.478578   17.467249    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488926    5.156966   18.262592    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160430    4.760544   19.026413    ( 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 01:49:10  -115.049534  -1.34
iter:   2 01:49:56  -145.276946  -1.18  -1.79
iter:   3 01:50:44  -112.158667  -1.72  -1.44
iter:   4 01:51:41  -109.283079  -2.22  -1.98
iter:   5 01:52:47  -108.859425  -2.87  -2.29
iter:   6 01:53:37  -108.878156  -2.92  -2.41
iter:   7 01:54:25  -108.711407c -3.10  -2.38
iter:   8 01:55:13  -108.590606  -3.91  -2.51
iter:   9 01:56:00  -108.580905c -3.77  -2.74
iter:  10 01:56:47  -108.569329c -3.96  -2.82
iter:  11 01:57:33  -108.565692c -4.58  -2.96
iter:  12 01:58:21  -108.565041c -4.58  -3.02
iter:  13 01:59:09  -108.575795c -4.78  -3.07
iter:  14 01:59:55  -108.560376c -4.41  -2.99
iter:  15 02:00:49  -108.561034c -4.87  -3.32
iter:  16 02:01:36  -108.560265c -5.41  -3.42
iter:  17 02:02:34  -108.559491c -5.29  -3.53
iter:  18 02:03:23  -108.559144c -5.41  -3.69
iter:  19 02:04:13  -108.559333c -5.65  -3.85
iter:  20 02:05:17  -108.559101c -6.19  -3.85
iter:  21 02:06:04  -108.559127c -6.44  -3.89
iter:  22 02:06:51  -108.559022c -6.34  -4.00c
iter:  23 02:07:37  -108.558973c -6.66  -4.14c
iter:  24 02:08:39  -108.558963c -6.79  -4.20c
iter:  25 02:09:39  -108.559000c -7.05  -4.27c
iter:  26 02:10:37  -108.559018c -6.96  -4.39c
iter:  27 02:11:33  -108.559088c -6.91  -4.47c
iter:  28 02:12:28  -108.559048c -7.61c -4.57c

Converged after 28 iterations.

Dipole moment: (-0.728151, -0.667438, 0.037476) |e|*Ang

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

Kinetic:       -183.761123
Potential:      +24.020536
External:        +0.000000
XC:             +54.964296
Entropy (-ST):   -2.093300
Local:           -2.736108
--------------------------
Free energy:   -109.605698
Extrapolated:  -108.559048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51304    1.39037
  0   283     -0.49837    1.32647
  0   284     -0.48079    1.24586
  0   285     -0.44566    1.07518

  1   282     -0.50824    1.36985
  1   283     -0.48159    1.24960
  1   284     -0.46397    1.16533
  1   285     -0.42590    0.97655


Fermi level: -0.43059

No gap

Forces in eV/Ang:
  0 Pd    0.16412    0.05054    0.22796
  1 Pd    0.01349   -0.03633    0.16629
  2 Pd   -0.01643    0.00485   -0.03933
  3 Au    0.07920   -0.01332   -0.19918
  4 Pd   -0.12936   -0.00862   -0.24441
  5 Pd   -0.07988    0.03662   -0.20510
  6 Au    0.13104   -0.02808   -0.06138
  7 Pd   -0.01233    0.04419    0.07721
  8 Au   -0.08223   -0.05119   -0.12667
  9 Pd    0.06659    0.15830   -0.16394
 10 Pd    0.05298    0.02027    0.02182
 11 Pd    0.01778    0.01621   -0.11321
 12 Pd   -0.07941   -0.06876    0.04481
 13 Pd    0.03165   -0.01116    0.05108
 14 Pd   -0.05739    0.06434   -0.01531
 15 Au    0.05410   -0.01001    0.03701
 16 Au    0.21103    0.08347    0.04822
 17 Pd    0.00803   -0.17894   -0.02132
 18 Au   -0.00723    0.02984    0.28738
 19 Pd    0.07248   -0.05049    0.16979
 20 Pd    0.07577   -0.05068    0.07482
 21 Pd   -0.02783   -0.03463    0.09583
 22 Pd    0.00306    0.03196   -0.01764
 23 Au   -0.18918    0.09585    0.00307
 24 Pd   -0.00280   -0.05845    0.07940
 25 Pd    0.05629   -0.00833    0.01197
 26 Pd   -0.01320    0.05331   -0.10299
 27 Pd   -0.18090   -0.06540   -0.16014
 28 Pd   -0.06587   -0.11698    0.02460
 29 Pd    0.05452   -0.08031    0.03031
 30 Pd   -0.05904    0.08952   -0.03498
 31 Au   -0.12772   -0.04913    0.09608
 32 Pd   -0.01041    0.04409   -0.01059
 33 Pd   -0.03386   -0.05243   -0.06008
 34 Pd    0.20846    0.12750    0.08220
 35 Pd    0.03603   -0.02199    0.12722
 36 Pd   -0.05966    0.06380    0.02109
 37 Pd   -0.09648   -0.02164   -0.19449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331137    0.017416   10.172037    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065973    2.183414   10.122075    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607892    4.060899   10.874749    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822783    1.799883   10.776499    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242108    3.665631   11.646458    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503548    1.454459   11.648428    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.927937    3.318445   12.518998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145045    1.093181   12.526221    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712725    2.917863   13.340195    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896694    0.709406   13.343537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.427286    2.561925   14.147653    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599758    0.333347   14.144403    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056428    2.208888   14.967350    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269337   -0.016016   14.952478    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759365    1.836929   15.815071    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596021    4.042798   15.830327    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487693    1.433995   16.612611    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.328363    3.684223   16.611510    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208004    1.098644   17.557935    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001477    3.307691   17.485378    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926544    0.728395   18.285527    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.644081    2.923858   18.286669    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574187    0.348386   19.068576    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354836    2.600185   19.126823    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865126    4.412914   10.083101    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654007    6.575588   10.082413    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379596    6.219352   10.884751    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031884    5.866337   11.652205    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756671    5.514392   12.505896    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.530438    5.132348   13.318628    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158650    4.784171   14.166453    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655771    6.605647   14.974110    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.822022    4.405339   15.004945    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402017    6.221887   15.797022    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104341    5.845954   16.666991    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.763647    5.472305   17.487381    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483018    5.170424   18.265296    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145713    4.757572   18.992190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:13:41  -111.428410  -1.87
iter:   2 02:14:27  -127.713119  -1.52  -1.97
iter:   3 02:15:13  -110.566468  -2.04  -1.61
iter:   4 02:16:02  -108.970729  -2.63  -2.16
iter:   5 02:16:49  -108.721463  -3.26  -2.51
iter:   6 02:17:35  -108.727879c -3.96  -2.75
iter:   7 02:18:22  -108.672845c -3.88  -2.75
iter:   8 02:19:08  -108.665930c -4.45  -3.00
iter:   9 02:19:55  -108.662331c -4.30  -3.08
iter:  10 02:20:42  -108.661328c -4.93  -3.23
iter:  11 02:21:27  -108.661112c -5.25  -3.31
iter:  12 02:22:15  -108.659605c -4.83  -3.35
iter:  13 02:23:01  -108.660318c -5.47  -3.61
iter:  14 02:23:48  -108.659692c -5.59  -3.64
iter:  15 02:24:35  -108.659146c -5.92  -3.66
iter:  16 02:25:23  -108.659006c -5.90  -3.88
iter:  17 02:26:21  -108.658999c -6.14  -4.13c
iter:  18 02:27:12  -108.659006c -6.68  -4.21c
iter:  19 02:28:09  -108.659028c -6.98  -4.28c
iter:  20 02:28:56  -108.659047c -6.86  -4.35c
iter:  21 02:29:40  -108.659096c -7.23  -4.44c
iter:  22 02:30:16  -108.659082c -7.32  -4.50c
iter:  23 02:30:49  -108.659079c -7.50c -4.59c

Converged after 23 iterations.

Dipole moment: (-0.264283, -0.690244, 0.041103) |e|*Ang

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

Kinetic:       -186.958308
Potential:      +26.599175
External:        +0.000000
XC:             +55.457088
Entropy (-ST):   -2.077945
Local:           -2.718061
--------------------------
Free energy:   -109.698051
Extrapolated:  -108.659079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52130    1.37959
  0   283     -0.50427    1.30448
  0   284     -0.48856    1.23157
  0   285     -0.45720    1.07893

  1   282     -0.51526    1.35345
  1   283     -0.49363    1.25545
  1   284     -0.47106    1.14728
  1   285     -0.43171    0.95167


Fermi level: -0.44139

No gap

Forces in eV/Ang:
  0 Pd    0.09500    0.00567    0.02034
  1 Pd    0.03767   -0.01601    0.06567
  2 Pd   -0.05846   -0.01548   -0.03681
  3 Au    0.04372    0.01112   -0.12826
  4 Pd   -0.01828   -0.03419   -0.12489
  5 Pd   -0.07642    0.06371   -0.09770
  6 Au    0.01644   -0.00978    0.04895
  7 Pd    0.01905    0.03584    0.16085
  8 Au    0.00434   -0.00326   -0.04532
  9 Pd   -0.00232    0.04450   -0.04937
 10 Pd   -0.08104    0.01876   -0.04031
 11 Pd    0.01195    0.11941   -0.03585
 12 Pd    0.01865   -0.04521    0.06056
 13 Pd   -0.00304   -0.00312    0.04333
 14 Pd    0.04113    0.00514   -0.02075
 15 Au   -0.02625   -0.07118   -0.02696
 16 Au    0.04613    0.03544   -0.00072
 17 Pd    0.01345   -0.08726   -0.02821
 18 Au    0.04439    0.03966    0.20084
 19 Pd    0.00410   -0.05309    0.07574
 20 Pd    0.00955   -0.03916    0.01699
 21 Pd    0.04254   -0.02353    0.03771
 22 Pd    0.03362    0.04316   -0.03529
 23 Au   -0.16925    0.07138   -0.00679
 24 Pd    0.01385   -0.06483    0.02274
 25 Pd    0.08943    0.00796    0.02660
 26 Pd   -0.05021    0.05239   -0.11121
 27 Pd   -0.09411   -0.09003   -0.01911
 28 Pd   -0.00458   -0.02679    0.05351
 29 Pd   -0.09291   -0.02316    0.01429
 30 Pd    0.05526   -0.00532   -0.05536
 31 Au   -0.03651   -0.00791    0.04316
 32 Pd    0.02092   -0.03842    0.00234
 33 Pd    0.02419    0.04039   -0.03181
 34 Pd    0.08983    0.08282   -0.00630
 35 Pd    0.05355   -0.00522    0.08494
 36 Pd   -0.05029   -0.00408    0.00797
 37 Pd   -0.06231   -0.00948   -0.05794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360318    0.022848   10.200316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070834    2.177129   10.146817    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601837    4.064329   10.865245    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837534    1.795329   10.729642    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.228922    3.660213   11.608676    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492710    1.463648   11.616396    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925430    3.320176   12.524064    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141797    1.098966   12.554234    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715772    2.913630   13.328684    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898201    0.716039   13.331107    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.423856    2.564969   14.138284    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604473    0.346973   14.131917    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054155    2.201885   14.975086    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267645   -0.019825   14.954736    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758420    1.840269   15.813491    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594662    4.033352   15.831874    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500814    1.435817   16.611714    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339974    3.669588   16.604255    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.220935    1.105744   17.619535    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009480    3.299782   17.510007    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935860    0.719968   18.294683    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.641667    2.917847   18.299927    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577246    0.352790   19.060138    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.317498    2.620871   19.134560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866527    4.404057   10.091379    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668031    6.573082   10.089577    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370586    6.227491   10.863474    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004130    5.850918   11.634792    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752444    5.510792   12.511281    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.525215    5.127250   13.316519    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162771    4.789492   14.156828    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645171    6.605265   14.981511    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.816233    4.401810   15.008970    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408901    6.226018   15.789150    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129643    5.859504   16.676292    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772667    5.466529   17.512873    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473042    5.179097   18.267864    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127299    4.754518   18.961361    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:31:51  -110.244809  -1.90
iter:   2 02:32:35  -115.204660  -1.92  -2.10
iter:   3 02:33:18  -109.987969  -2.29  -1.86
iter:   4 02:33:50  -108.802766  -3.03  -2.20
iter:   5 02:34:22  -108.755208  -3.47  -2.73
iter:   6 02:34:53  -108.737141c -4.05  -2.81
iter:   7 02:35:25  -108.725519c -4.22  -2.96
iter:   8 02:35:57  -108.722103c -4.33  -3.11
iter:   9 02:36:28  -108.720821c -4.91  -3.25
iter:  10 02:37:04  -108.724169c -4.83  -3.36
iter:  11 02:37:35  -108.722148c -5.09  -3.29
iter:  12 02:38:07  -108.719633c -5.16  -3.40
iter:  13 02:38:38  -108.719562c -5.80  -3.67
iter:  14 02:39:10  -108.719379c -5.89  -3.77
iter:  15 02:39:41  -108.719299c -5.76  -3.90
iter:  16 02:40:13  -108.719306c -6.35  -4.10c
iter:  17 02:40:44  -108.719285c -6.74  -4.11c
iter:  18 02:41:15  -108.719278c -6.79  -4.06c
iter:  19 02:41:47  -108.719236c -6.67  -4.21c
iter:  20 02:42:18  -108.719264c -7.21  -4.31c
iter:  21 02:42:49  -108.719254c -7.20  -4.36c
iter:  22 02:43:21  -108.719279c -7.16  -4.44c
iter:  23 02:43:52  -108.719362c -7.10  -4.58c
iter:  24 02:44:24  -108.719283c -7.52c -4.37c

Converged after 24 iterations.

Dipole moment: (-0.107811, -0.633983, 0.037480) |e|*Ang

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

Kinetic:       -190.269352
Potential:      +29.296671
External:        +0.000000
XC:             +55.992086
Entropy (-ST):   -2.057046
Local:           -2.710163
--------------------------
Free energy:   -109.747806
Extrapolated:  -108.719283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53502    1.37772
  0   283     -0.51390    1.28382
  0   284     -0.49696    1.20422
  0   285     -0.47211    1.08270

  1   282     -0.52669    1.34146
  1   283     -0.50762    1.25470
  1   284     -0.48150    1.12909
  1   285     -0.44142    0.92951


Fermi level: -0.45554

No gap

Forces in eV/Ang:
  0 Pd    0.02549   -0.02609   -0.04349
  1 Pd    0.05786   -0.01238   -0.01239
  2 Pd   -0.04855   -0.02229   -0.03930
  3 Au   -0.02014    0.03318   -0.03742
  4 Pd    0.00584   -0.01327   -0.01233
  5 Pd    0.01751   -0.00758   -0.02375
  6 Au    0.03341   -0.03016    0.05359
  7 Pd   -0.01773   -0.02247    0.06743
  8 Au   -0.05803    0.02385   -0.04523
  9 Pd    0.00399    0.01152    0.02730
 10 Pd   -0.04932    0.04398   -0.02426
 11 Pd   -0.02368    0.02334   -0.02123
 12 Pd    0.02734   -0.02642    0.09178
 13 Pd   -0.01621    0.01331    0.06211
 14 Pd    0.04521   -0.04860   -0.01279
 15 Au   -0.01368    0.01733   -0.01944
 16 Au    0.03844    0.01727   -0.01373
 17 Pd   -0.02270    0.00638   -0.05479
 18 Au   -0.01436    0.04069    0.09239
 19 Pd   -0.00972   -0.00335   -0.01444
 20 Pd   -0.00130   -0.01190   -0.01744
 21 Pd    0.01114   -0.00048   -0.01667
 22 Pd    0.03442    0.00034   -0.00778
 23 Au   -0.05771    0.02967   -0.00617
 24 Pd    0.00679   -0.02396   -0.00707
 25 Pd    0.03548    0.02546    0.01340
 26 Pd   -0.02043    0.01592   -0.03707
 27 Pd    0.00280   -0.00473    0.02699
 28 Pd   -0.01191    0.00644    0.03641
 29 Pd   -0.02904    0.06534   -0.01342
 30 Pd   -0.01716   -0.02182   -0.01916
 31 Au    0.01856   -0.00618    0.05907
 32 Pd    0.05638   -0.04792    0.04634
 33 Pd    0.01156   -0.02358   -0.03133
 34 Pd    0.01189    0.00915   -0.05688
 35 Pd    0.01923   -0.01072    0.00961
 36 Pd   -0.00181   -0.02838   -0.03679
 37 Pd   -0.02686    0.00861    0.04899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371232    0.021450   10.204551    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078625    2.173813   10.152342    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595325    4.063190   10.858068    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839107    1.797519   10.712020    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225367    3.657617   11.597076    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493026    1.464245   11.604716    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.928469    3.317279   12.530968    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137979    1.097320   12.567988    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709434    2.915099   13.320160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899388    0.718830   13.331209    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418874    2.570948   14.133202    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602900    0.351370   14.125776    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056093    2.197316   14.987475    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265213   -0.019436   14.962073    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762448    1.835430   15.811903    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593311    4.034110   15.830802    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509187    1.437769   16.609827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.340830    3.667345   16.595752    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222418    1.112174   17.647192    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011055    3.297976   17.514980    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938779    0.716565   18.295368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.641026    2.916288   18.301602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581631    0.353254   19.057193    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.301759    2.629886   19.136644    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867468    4.399694   10.092891    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674924    6.575120   10.092996    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366297    6.230942   10.854392    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997125    5.847320   11.632349    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749535    5.510848   12.516220    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522424    5.133989   13.313824    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160506    4.788941   14.152581    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.644551    6.604498   14.990326    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.820591    4.395817   15.015956    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411979    6.223374   15.783341    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137773    5.863305   16.672819    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776764    5.463331   17.520772    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470625    5.178812   18.264056    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119166    4.754740   18.957984    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:45:11  -108.842814  -2.74
iter:   2 02:45:43  -108.804711  -3.21  -2.68
iter:   3 02:46:14  -108.745858c -3.90  -2.81
iter:   4 02:46:45  -108.775148c -4.27  -3.10
iter:   5 02:47:17  -108.737634c -4.62  -2.88
iter:   6 02:47:48  -108.735955c -4.86  -3.34
iter:   7 02:48:19  -108.735189c -5.05  -3.48
iter:   8 02:48:51  -108.734889c -5.42  -3.63
iter:   9 02:49:22  -108.734999c -5.62  -3.77
iter:  10 02:49:54  -108.734829c -5.87  -3.92
iter:  11 02:50:25  -108.734854c -6.09  -3.93
iter:  12 02:50:56  -108.734823c -6.47  -3.93
iter:  13 02:51:28  -108.734732c -6.53  -4.11c
iter:  14 02:51:59  -108.734682c -6.54  -4.29c
iter:  15 02:52:31  -108.734602c -6.79  -4.41c
iter:  16 02:53:02  -108.734599c -7.30  -4.53c
iter:  17 02:53:34  -108.734624c -7.26  -4.59c
iter:  18 02:54:05  -108.734575c -7.69c -4.54c

Converged after 18 iterations.

Dipole moment: (-0.038591, -0.569960, 0.031727) |e|*Ang

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

Kinetic:       -191.151615
Potential:      +29.988696
External:        +0.000000
XC:             +56.157173
Entropy (-ST):   -2.050603
Local:           -2.703528
--------------------------
Free energy:   -109.759877
Extrapolated:  -108.734575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53900    1.37706
  0   283     -0.51692    1.27865
  0   284     -0.49849    1.19169
  0   285     -0.47606    1.08175

  1   282     -0.53037    1.33947
  1   283     -0.51161    1.25398
  1   284     -0.48521    1.12698
  1   285     -0.44518    0.92763


Fermi level: -0.45968

No gap

Forces in eV/Ang:
  0 Pd    0.01134   -0.02266   -0.02354
  1 Pd    0.02198   -0.00601    0.00516
  2 Pd   -0.00894   -0.00299   -0.01249
  3 Au    0.00175    0.00981    0.00237
  4 Pd    0.01494   -0.00449    0.01542
  5 Pd    0.01591   -0.01082    0.00017
  6 Au   -0.02589   -0.01936    0.03173
  7 Pd   -0.00604   -0.00860    0.01010
  8 Au    0.00109    0.02185   -0.02861
  9 Pd   -0.02119   -0.00648    0.02760
 10 Pd   -0.03768    0.02511   -0.03104
 11 Pd    0.00507    0.01902   -0.01938
 12 Pd    0.00632   -0.01452    0.05032
 13 Pd    0.00054   -0.00506    0.04014
 14 Pd    0.05450   -0.03344    0.00349
 15 Au   -0.00915   -0.01129   -0.02729
 16 Au   -0.00629    0.01599   -0.00494
 17 Pd   -0.01370    0.02918    0.00155
 18 Au   -0.01541    0.01905    0.06525
 19 Pd   -0.01446    0.00919   -0.01503
 20 Pd    0.00397    0.00106   -0.01387
 21 Pd   -0.00855   -0.00855   -0.03975
 22 Pd    0.02084   -0.00831   -0.02508
 23 Au   -0.01298    0.01379   -0.00390
 24 Pd   -0.00443    0.01442    0.00799
 25 Pd    0.00020    0.01084    0.02898
 26 Pd   -0.00368   -0.00297   -0.01084
 27 Pd    0.02987   -0.00273    0.03051
 28 Pd   -0.00896    0.02161    0.02033
 29 Pd   -0.02980    0.02818   -0.04652
 30 Pd    0.01521   -0.02894   -0.02756
 31 Au   -0.01143    0.00803    0.04172
 32 Pd    0.02194   -0.02504    0.02547
 33 Pd    0.02573    0.00702   -0.00315
 34 Pd   -0.01486   -0.02348   -0.02324
 35 Pd   -0.00642    0.00954    0.00190
 36 Pd    0.01127   -0.01135   -0.03850
 37 Pd   -0.00330    0.00333    0.01959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380290    0.017977   10.206067    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085607    2.170865   10.158047    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590949    4.062571   10.852351    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841405    1.799544   10.701106    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224496    3.655567   11.590952    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494724    1.463352   11.596682    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.926394    3.312926   12.538509    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135039    1.095820   12.576968    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706507    2.918532   13.310540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897134    0.720418   13.333794    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411370    2.577700   14.125901    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603442    0.356678   14.118613    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057049    2.192326   15.001206    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264444   -0.020399   14.971862    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772106    1.828786   15.811673    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591750    4.032269   15.826521    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.513944    1.441737   16.608580    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339748    3.669124   16.591968    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221146    1.118385   17.674353    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010468    3.298032   17.517212    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941772    0.714564   18.294537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.638828    2.913729   18.297390    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586839    0.352457   19.051457    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.290056    2.637577   19.137438    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867156    4.399454   10.095841    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678746    6.577430   10.099466    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363480    6.232600   10.847235    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.996212    5.844303   11.633913    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746132    5.513290   12.521802    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517037    5.140426   13.305327    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161537    4.785168   14.145789    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.640957    6.605085   15.001663    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.825347    4.389635   15.023081    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.417422    6.223063   15.779597    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.141625    5.862629   16.668945    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778055    5.463005   17.526597    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470542    5.177961   18.256634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.113613    4.755041   18.956468    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:54:53  -108.802873  -2.82
iter:   2 02:55:25  -108.854590  -3.39  -2.81
iter:   3 02:55:57  -108.878688c -3.69  -2.71
iter:   4 02:56:28  -108.746274c -4.20  -2.61
iter:   5 02:56:59  -108.744901c -4.92  -3.37
iter:   6 02:57:31  -108.744064c -4.98  -3.45
iter:   7 02:58:07  -108.743594c -5.21  -3.58
iter:   8 02:58:42  -108.743526c -5.63  -3.74
iter:   9 02:59:17  -108.743414c -5.63  -3.87
iter:  10 02:59:53  -108.743371c -6.04  -3.99
iter:  11 03:00:30  -108.743512c -6.32  -4.03c
iter:  12 03:01:06  -108.743311c -6.60  -4.03c
iter:  13 03:01:41  -108.743300c -6.53  -4.25c
iter:  14 03:02:16  -108.743275c -6.82  -4.44c
iter:  15 03:03:08  -108.743270c -7.17  -4.51c
iter:  16 03:04:00  -108.743264c -7.19  -4.56c
iter:  17 03:04:53  -108.743239c -7.64c -4.64c

Converged after 17 iterations.

Dipole moment: (0.353914, -0.380005, 0.011152) |e|*Ang

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

Kinetic:       -191.459052
Potential:      +30.227959
External:        +0.000000
XC:             +56.211963
Entropy (-ST):   -2.046358
Local:           -2.700930
--------------------------
Free energy:   -109.766418
Extrapolated:  -108.743239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54112    1.37480
  0   283     -0.51870    1.27467
  0   284     -0.49900    1.18137
  0   285     -0.47901    1.08327

  1   282     -0.53295    1.33917
  1   283     -0.51431    1.25424
  1   284     -0.48705    1.12302
  1   285     -0.44787    0.92786


Fermi level: -0.46232

No gap

Forces in eV/Ang:
  0 Pd   -0.00845   -0.01162   -0.01049
  1 Pd   -0.00396   -0.00029    0.00154
  2 Pd    0.01973    0.00444   -0.01004
  3 Au    0.01112   -0.00842    0.02392
  4 Pd    0.00950    0.00634    0.01750
  5 Pd    0.01377   -0.01700    0.00509
  6 Au   -0.02031   -0.00919    0.00817
  7 Pd   -0.01459   -0.00035   -0.00990
  8 Au    0.00493    0.00320   -0.00826
  9 Pd   -0.01274   -0.00481    0.03616
 10 Pd    0.01358   -0.00437   -0.00554
 11 Pd    0.01987   -0.01083   -0.00435
 12 Pd   -0.01994    0.00267    0.01156
 13 Pd   -0.00533    0.00291    0.00754
 14 Pd    0.00712   -0.01693   -0.01560
 15 Au    0.00417    0.01485   -0.03412
 16 Au    0.00320   -0.00520   -0.01182
 17 Pd   -0.00210    0.02130    0.00657
 18 Au   -0.01842    0.00148    0.03386
 19 Pd   -0.00934    0.00443   -0.01384
 20 Pd   -0.00173    0.01144   -0.00031
 21 Pd   -0.01481    0.00216   -0.02938
 22 Pd    0.00663   -0.00938   -0.01186
 23 Au    0.01234    0.00229    0.01394
 24 Pd   -0.00924    0.01461    0.01708
 25 Pd   -0.01325    0.00318    0.02004
 26 Pd    0.02201   -0.00743    0.00521
 27 Pd    0.02883    0.01353    0.01750
 28 Pd   -0.01254    0.01186    0.01529
 29 Pd    0.00161    0.01935   -0.01324
 30 Pd   -0.00547   -0.00508    0.00235
 31 Au   -0.00124    0.00542    0.01462
 32 Pd   -0.00722   -0.01524   -0.00243
 33 Pd    0.01158   -0.00158   -0.02732
 34 Pd   -0.02309   -0.02452   -0.00324
 35 Pd   -0.01717    0.00957   -0.00199
 36 Pd    0.00920    0.00458   -0.02466
 37 Pd    0.01538    0.00333    0.01175

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.070    19.069   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.687    87.687   1.5% ||
Hamiltonian:                                11.539     0.115   0.0% |
 Atomic:                                     1.678     0.734   0.0% |
  XC Correction:                             0.944     0.944   0.0% |
 Calculate atomic Hamiltonians:              5.619     5.619   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.070     4.070   0.1% |
LCAO initialization:                        44.046     0.545   0.0% |
 LCAO eigensolver:                           5.461     0.001   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.315     0.315   0.0% |
  Potential matrix:                          5.034     5.034   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              36.553    36.553   0.6% |
 Set positions (LCAO WFS):                   1.487     0.338   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.749     0.749   0.0% |
  ST tci:                                    0.302     0.302   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.450     0.450   0.0% |
Redistribute:                                0.421     0.421   0.0% |
SCF-cycle:                                5753.776   199.117   3.3% ||
 Davidson:                                4784.057   943.193  15.9% |-----|
  Apply H:                                 523.035   511.366   8.6% |--|
   HMM T:                                   11.669    11.669   0.2% |
  Subspace diag:                           845.373     0.043   0.0% |
   calc_h_matrix:                          631.089   122.407   2.1% ||
    Apply H:                               508.681   496.736   8.4% |--|
     HMM T:                                 11.945    11.945   0.2% |
   diagonalize:                             18.957    18.957   0.3% |
   rotate_psi:                             195.286   195.286   3.3% ||
  calc. matrices:                         1787.870   757.635  12.7% |----|
   Apply H:                               1030.236  1007.003  16.9% |------|
    HMM T:                                  23.232    23.232   0.4% |
  diagonalize:                             327.190   327.190   5.5% |-|
  rotate_psi:                              357.395   357.395   6.0% |-|
 Density:                                  458.323     0.009   0.0% |
  Atomic density matrices:                   3.695     3.695   0.1% |
  Mix:                                     183.157   183.157   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          271.356   271.348   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              296.192     2.171   0.0% |
  Atomic:                                   61.215    41.273   0.7% |
   XC Correction:                           19.943    19.943   0.3% |
  Calculate atomic Hamiltonians:           142.905   142.905   2.4% ||
  Communicate:                               1.238     1.238   0.0% |
  Poisson:                                   1.119     1.119   0.0% |
  XC 3D grid:                               87.543    87.543   1.5% ||
 Orthonormalize:                            16.088     0.003   0.0% |
  calc_s_matrix:                             2.519     2.519   0.0% |
  inverse-cholesky:                          0.483     0.483   0.0% |
  projections:                               8.833     8.833   0.1% |
  rotate_psi_s:                              4.249     4.249   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.087    30.087   0.5% |
-------------------------------------------------------------------
Total:                                              5947.077 100.0%

Memory usage: 898.45 MiB
Date: Sat Mar 25 03:05:13 2023
