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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 06:59:29 2023
Arch:   x86_64
Pid:    82520
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: -8387214.729386

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: 174.02 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 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 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 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 Au     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)
  38 Pd     8.971898    6.961005   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 07:00:56  -143.855963
iter:   2 07:01:25  -134.201227  -1.34  -1.21
iter:   3 07:01:53  -132.742551  -1.42  -1.27
iter:   4 07:02:23  -164.687808  -0.75  -1.30
iter:   5 07:02:52  -125.601916  -0.84  -1.27
iter:   6 07:03:25  -115.428915  -1.66  -1.73
iter:   7 07:03:54  -114.991706  -2.23  -1.80
iter:   8 07:04:24  -113.918099  -2.11  -1.83
iter:   9 07:04:54  -111.886981  -2.41  -1.85
iter:  10 07:05:24  -111.800314  -2.41  -2.02
iter:  11 07:05:54  -111.648486c -2.77  -2.14
iter:  12 07:06:24  -111.586698c -3.35  -2.23
iter:  13 07:06:54  -111.639509c -3.09  -2.27
iter:  14 07:07:23  -111.409023c -3.06  -2.31
iter:  15 07:07:53  -111.322260  -3.38  -2.46
iter:  16 07:08:23  -111.319814c -3.74  -2.64
iter:  17 07:08:53  -111.307190c -4.02  -2.74
iter:  18 07:09:23  -111.298719c -4.02  -2.75
iter:  19 07:09:53  -111.299789c -4.34  -2.88
iter:  20 07:10:23  -111.302305c -4.28  -2.96
iter:  21 07:10:52  -111.293235c -5.00  -3.04
iter:  22 07:11:22  -111.291577c -5.22  -3.31
iter:  23 07:11:52  -111.291481c -5.22  -3.53
iter:  24 07:12:22  -111.291313c -6.13  -3.74
iter:  25 07:12:52  -111.291282c -5.95  -3.79
iter:  26 07:13:21  -111.291162c -6.14  -3.88
iter:  27 07:13:51  -111.291072c -6.51  -4.11c
iter:  28 07:14:20  -111.291276c -6.90  -4.11c
iter:  29 07:14:50  -111.291119c -7.09  -4.14c
iter:  30 07:15:19  -111.291161c -7.00  -4.35c
iter:  31 07:15:48  -111.291223c -7.19  -4.47c
iter:  32 07:16:18  -111.291233c -7.49c -4.57c

Converged after 32 iterations.

Dipole moment: (0.698035, 1.049740, -0.130014) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -178.873308
Potential:      +15.999235
External:        +0.000000
XC:             +55.474858
Entropy (-ST):   -2.172394
Local:           -2.805821
--------------------------
Free energy:   -112.377430
Extrapolated:  -111.291233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.34414    1.36328
  0   291     -0.31363    1.22427
  0   292     -0.30037    1.16042
  0   293     -0.27616    1.04077

  1   290     -0.32086    1.25830
  1   291     -0.31002    1.20705
  1   292     -0.30320    1.17417
  1   293     -0.26824    1.00120


Fermi level: -0.26800

No gap

Forces in eV/Ang:
  0 Pd    0.25380    0.02814    0.59073
  1 Pd    0.20213   -0.08542    0.37348
  2 Au   -0.17346   -0.12748   -0.69366
  3 Pd   -0.10435   -0.00529    0.10193
  4 Au    0.38627   -0.05806   -0.92278
  5 Pd   -0.13267   -0.34346   -0.32963
  6 Pd    0.11013    0.05805   -0.14829
  7 Pd    0.02133   -0.27844   -0.32226
  8 Pd   -0.33085   -0.25112    0.13576
  9 Pd    0.10975    0.16055   -0.28228
 10 Au   -0.20832   -0.33237    0.29027
 11 Pd    0.07804    0.11055   -0.10996
 12 Au    0.13577    0.14919    0.00091
 13 Pd   -0.21386   -0.28092    0.00013
 14 Pd    0.15090    0.32595   -0.01513
 15 Pd   -0.25284   -0.27056    0.28935
 16 Pd    0.14441    0.16770   -0.02847
 17 Pd    0.07730   -0.06119    0.37055
 18 Pd    0.00362    0.08438    0.49139
 19 Pd    0.10552    0.09836    0.35654
 20 Pd   -0.14805    0.14082    0.19319
 21 Pd   -0.06152    0.09050   -0.12749
 22 Au   -0.00131    0.17393    0.56833
 23 Pd    0.09639    0.10516   -0.26706
 24 Pd   -0.09789    0.02629    0.22210
 25 Pd   -0.09112    0.13652    0.06788
 26 Pd    0.07347    0.34007   -0.17183
 27 Pd   -0.01678    0.03502   -0.24230
 28 Pd   -0.37808    0.02862   -0.07805
 29 Au   -0.02940    0.24033   -0.05702
 30 Pd    0.44023    0.31072    0.08408
 31 Au   -0.32457   -0.06211    0.12690
 32 Pd   -0.02445   -0.00681   -0.06553
 33 Au    0.18748   -0.01843    0.06412
 34 Pd    0.35039   -0.11439    0.05743
 35 Pd   -0.04043   -0.05975    0.34605
 36 Pd   -0.12946   -0.26143    0.07372
 37 Pd   -0.04392   -0.09386   -0.39222
 38 Pd   -0.12688   -0.09821   -0.55666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305029    0.002814   10.128087    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094695    2.189670   10.106362    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.570054    4.017307   10.818874    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782132    1.831315   10.898432    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.318276    3.657881   11.615187    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471549    1.431129   11.674502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982910    3.303123   12.511861    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179199    1.071262   12.494464    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.656899    2.905838   13.359491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906126    0.748792   13.317687    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361401    2.531344   14.194167    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595204    0.377424   14.154144    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.088059    2.213131   14.984456    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258263   -0.028092   14.984379    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807658    1.864439   15.802078    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562116    4.002999   15.832526    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499257    1.482245   16.619969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287379    3.657568   16.659871    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177427    1.107544   17.491180    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982450    3.307154   17.477695    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880346    0.746820   18.280585    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683832    2.939999   18.248518    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587269    0.383761   19.137324    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391872    2.575097   19.053786    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859525    4.399053   10.091223    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655034    6.608288   10.075801    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389579    6.262274   10.871056    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072803    5.865401   11.683235    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728923    5.498392   12.518885    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.481877    5.153194   13.340213    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.221088    4.793865   14.173549    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.631690    6.588425   14.997056    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866869    4.395743   14.977813    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.400981    6.226425   15.810003    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109520    5.850460   16.628559    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.762687    5.489555   17.476646    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471871    5.103018   18.268638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.172673    4.753407   19.041270    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.959210    6.951184   19.024826    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:17:05  -119.327620  -1.23
iter:   2 07:17:34  -117.199032  -1.51  -1.77
iter:   3 07:18:04  -117.046615  -2.03  -1.89
iter:   4 07:18:33  -112.823633  -2.46  -1.85
iter:   5 07:19:02  -112.425262  -2.80  -2.17
iter:   6 07:19:32  -111.780238  -2.81  -2.20
iter:   7 07:20:01  -111.698360  -3.44  -2.53
iter:   8 07:20:31  -111.688574c -3.28  -2.68
iter:   9 07:21:00  -111.666354c -4.05  -2.76
iter:  10 07:21:30  -111.662202c -4.59  -2.89
iter:  11 07:21:59  -111.657144c -4.56  -2.95
iter:  12 07:22:29  -111.661690c -4.21  -3.08
iter:  13 07:22:58  -111.661527c -4.89  -3.14
iter:  14 07:23:27  -111.656356c -5.08  -3.11
iter:  15 07:23:56  -111.655413c -4.95  -3.35
iter:  16 07:24:26  -111.655227c -5.07  -3.55
iter:  17 07:24:55  -111.654989c -5.46  -3.68
iter:  18 07:25:24  -111.654851c -5.88  -3.75
iter:  19 07:25:54  -111.656836c -5.98  -3.80
iter:  20 07:26:23  -111.654568c -5.99  -3.53
iter:  21 07:26:53  -111.654539c -6.20  -3.91
iter:  22 07:27:22  -111.654540c -6.64  -4.04c
iter:  23 07:27:52  -111.654606c -6.34  -4.09c
iter:  24 07:28:21  -111.654632c -6.82  -4.27c
iter:  25 07:28:50  -111.654536c -6.63  -4.31c
iter:  26 07:29:19  -111.654749c -7.07  -4.18c
iter:  27 07:29:54  -111.654630c -7.27  -4.33c
iter:  28 07:30:23  -111.654649c -7.36  -4.57c
iter:  29 07:30:56  -111.654644c -7.35  -4.60c
iter:  30 07:31:33  -111.654642c -7.75c -4.72c

Converged after 30 iterations.

Dipole moment: (3.217820, 3.011444, -0.361926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -185.507283
Potential:      +21.465968
External:        +0.000000
XC:             +56.313226
Entropy (-ST):   -2.174679
Local:           -2.839214
--------------------------
Free energy:   -112.741982
Extrapolated:  -111.654642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35866    1.37665
  0   291     -0.32687    1.23285
  0   292     -0.31079    1.15555
  0   293     -0.28868    1.04620

  1   290     -0.32912    1.24346
  1   291     -0.31838    1.19234
  1   292     -0.31003    1.15184
  1   293     -0.27757    0.99068


Fermi level: -0.27943

No gap

Forces in eV/Ang:
  0 Pd    0.14423   -0.01947    0.20128
  1 Pd    0.24043   -0.09628    0.03323
  2 Au    0.07226   -0.03682   -0.18902
  3 Pd    0.01361    0.02862   -0.04809
  4 Au   -0.17945    0.04492   -0.26165
  5 Pd   -0.04252    0.07583   -0.17491
  6 Pd   -0.06528    0.03072    0.03735
  7 Pd   -0.07347    0.08020    0.16935
  8 Pd    0.05482    0.10527   -0.09863
  9 Pd   -0.07351   -0.02287    0.03763
 10 Au    0.13955    0.21510   -0.26268
 11 Pd   -0.05016   -0.04286   -0.04017
 12 Au   -0.07023   -0.03942    0.00337
 13 Pd    0.02092    0.04783    0.02611
 14 Pd   -0.06618   -0.10198    0.08179
 15 Pd   -0.00974    0.09933   -0.00213
 16 Pd    0.02838   -0.13635    0.18978
 17 Pd    0.09796    0.01123   -0.05743
 18 Pd    0.13153    0.10116    0.14497
 19 Pd    0.08479   -0.01193    0.21826
 20 Pd    0.01679    0.01484    0.07018
 21 Pd   -0.05214   -0.05470    0.07658
 22 Au   -0.12984    0.09744    0.20361
 23 Pd   -0.00762    0.03364   -0.04306
 24 Pd   -0.07718   -0.01575    0.03815
 25 Pd    0.07373   -0.04549    0.00307
 26 Pd   -0.03450    0.01513   -0.11738
 27 Pd   -0.16549   -0.03607   -0.09363
 28 Pd    0.01873   -0.02475   -0.00049
 29 Au    0.02392   -0.21793   -0.18146
 30 Pd   -0.07282   -0.07613   -0.11309
 31 Au   -0.01806    0.05760    0.08857
 32 Pd    0.04862   -0.02247    0.03774
 33 Au    0.01611    0.05723    0.15678
 34 Pd    0.07324    0.00660   -0.01813
 35 Pd    0.06392   -0.02541    0.23650
 36 Pd   -0.07295   -0.00167    0.02576
 37 Pd   -0.02719   -0.01748   -0.16505
 38 Pd   -0.07782   -0.07800   -0.23033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326407    0.001253   10.162942    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125642    2.177183   10.117974    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574384    4.010519   10.783193    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781426    1.834376   10.895264    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.306579    3.661628   11.566590    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464019    1.432246   11.648113    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978010    3.307761   12.512855    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171505    1.074243   12.506399    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.655955    2.912179   13.351438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900306    0.749664   13.315868    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372451    2.548138   14.171205    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591299    0.375018   14.147357    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083154    2.211928   14.984848    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256043   -0.028752   14.987277    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803523    1.860051   15.810825    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555669    4.008270   15.838432    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505469    1.470687   16.640407    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299880    3.657513   16.661369    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192086    1.120551   17.517683    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994091    3.307920   17.509462    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879065    0.751454   18.292466    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676745    2.935855   18.254302    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572846    0.398256   19.171962    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393073    2.581059   19.043342    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848891    4.397865   10.100168    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661274    6.606142   10.077582    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387314    6.271170   10.854395    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054098    5.862145   11.667711    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722973    5.496256   12.517173    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.483905    5.134134   13.318884    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.222359    4.792020   14.162795    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.622798    6.593493   15.009570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871740    4.393108   14.980606    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.406746    6.232379   15.828746    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125078    5.848764   16.627767    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768916    5.485470   17.510212    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461034    5.097284   18.273059    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168726    4.749477   19.014644    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947888    6.940452   18.987473    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:32:30  -114.050435  -1.86
iter:   2 07:33:07  -114.335692  -1.92  -2.02
iter:   3 07:33:44  -115.177312  -2.34  -2.07
iter:   4 07:34:21  -111.846051  -2.96  -1.97
iter:   5 07:34:59  -111.804312  -3.72  -2.76
iter:   6 07:35:36  -111.784189c -3.81  -2.81
iter:   7 07:36:13  -111.801280c -4.12  -2.91
iter:   8 07:36:48  -111.770161c -4.32  -2.88
iter:   9 07:37:17  -111.767421c -4.61  -3.15
iter:  10 07:37:46  -111.768808c -5.27  -3.29
iter:  11 07:38:16  -111.766072c -4.93  -3.30
iter:  12 07:38:45  -111.766140c -5.32  -3.49
iter:  13 07:39:15  -111.765822c -5.70  -3.69
iter:  14 07:39:44  -111.765727c -5.87  -3.75
iter:  15 07:40:13  -111.765720c -5.76  -3.91
iter:  16 07:40:43  -111.765686c -6.21  -3.98
iter:  17 07:41:12  -111.765648c -6.68  -4.14c
iter:  18 07:41:46  -111.765679c -6.79  -4.23c
iter:  19 07:42:16  -111.765542c -6.71  -4.30c
iter:  20 07:42:45  -111.765644c -7.26  -4.39c
iter:  21 07:43:15  -111.765567c -7.35  -4.48c
iter:  22 07:43:45  -111.765599c -7.50c -4.52c

Converged after 22 iterations.

Dipole moment: (3.442655, 3.767296, -0.452017) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -188.496659
Potential:      +23.837782
External:        +0.000000
XC:             +56.793761
Entropy (-ST):   -2.162881
Local:           -2.819042
--------------------------
Free energy:   -112.847039
Extrapolated:  -111.765599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37157    1.38767
  0   291     -0.33916    1.24209
  0   292     -0.31920    1.14613
  0   293     -0.29767    1.03953

  1   290     -0.33842    1.23861
  1   291     -0.32546    1.17664
  1   292     -0.31439    1.12254
  1   293     -0.28549    0.97866


Fermi level: -0.28976

No gap

Forces in eV/Ang:
  0 Pd    0.09905   -0.01008    0.03934
  1 Pd    0.12850   -0.07432    0.00145
  2 Au    0.00845    0.00362   -0.14007
  3 Pd    0.05863    0.03088   -0.02625
  4 Au   -0.08400   -0.02320   -0.20367
  5 Pd   -0.02194    0.09454   -0.07774
  6 Pd   -0.09950    0.01345    0.07125
  7 Pd   -0.04320    0.09922    0.15324
  8 Pd    0.06101    0.04449   -0.05522
  9 Pd   -0.03501   -0.05235    0.08148
 10 Au   -0.01751    0.05774   -0.07296
 11 Pd   -0.02376    0.02648    0.01159
 12 Au   -0.00874   -0.00678    0.07527
 13 Pd   -0.01865    0.08380    0.00936
 14 Pd   -0.02496   -0.07973    0.02182
 15 Pd    0.07730    0.02614   -0.05269
 16 Pd    0.03716   -0.03007   -0.01299
 17 Pd    0.01038   -0.00064   -0.17935
 18 Pd    0.13040    0.08686    0.00889
 19 Pd    0.05348   -0.01936    0.08040
 20 Pd    0.03194   -0.03110    0.08247
 21 Pd    0.00347   -0.05469    0.08543
 22 Au   -0.11768    0.03112    0.12648
 23 Pd   -0.04365    0.01156    0.02722
 24 Pd   -0.00874   -0.02350    0.00435
 25 Pd    0.08137   -0.07479    0.03193
 26 Pd   -0.06210   -0.01052   -0.08803
 27 Pd   -0.12672   -0.01804    0.01995
 28 Pd    0.04973    0.00064    0.00928
 29 Au   -0.02192   -0.00895   -0.04598
 30 Pd   -0.08938   -0.02454   -0.07204
 31 Au    0.07931   -0.02411    0.03960
 32 Pd    0.01584   -0.03649    0.06628
 33 Au   -0.01749   -0.02187    0.01681
 34 Pd   -0.00068   -0.00806   -0.11392
 35 Pd    0.07123   -0.01168    0.10833
 36 Pd   -0.01508    0.03711    0.02177
 37 Pd   -0.04149    0.03839   -0.04445
 38 Pd   -0.07679   -0.03698   -0.01859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356463   -0.000709   10.194023    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164116    2.157805   10.129057    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575076    4.006181   10.733166    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789419    1.840863   10.890988    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.293119    3.658482   11.496612    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454957    1.443458   11.618279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960724    3.312969   12.523061    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161133    1.088064   12.532633    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.660786    2.918662   13.340625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893495    0.743661   13.324511    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371201    2.560240   14.153161    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586752    0.380114   14.144633    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081583    2.212530   14.997745    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248647   -0.019184   14.990140    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799784    1.849624   15.818147    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562009    4.010882   15.836566    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516697    1.463058   16.646819    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308343    3.656448   16.637407    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220644    1.142259   17.538412    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009883    3.306491   17.542534    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881631    0.750403   18.314598    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673258    2.926171   18.269340    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546576    0.412578   19.217318    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387707    2.587254   19.039241    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841217    4.393773   10.108250    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676382    6.594649   10.084798    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376949    6.278522   10.829536    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024171    5.858193   11.660513    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722965    5.495857   12.516791    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.480652    5.127861   13.300816    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214552    4.791806   14.147158    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627301    6.590715   15.023730    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876196    4.385677   14.992032    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.409207    6.231039   15.840855    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137195    5.844905   16.609058    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783081    5.480778   17.548636    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451717    5.097022   18.279815    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159303    4.752787   18.989372    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.927976    6.927960   18.959312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:44:29  -113.269575  -1.81
iter:   2 07:44:59  -114.960987  -2.06  -2.12
iter:   3 07:45:29  -114.465100  -2.34  -2.03
iter:   4 07:46:11  -111.942386  -3.00  -2.03
iter:   5 07:46:51  -111.867144  -3.60  -2.70
iter:   6 07:47:21  -111.857750c -4.07  -2.86
iter:   7 07:47:51  -111.848400c -4.11  -2.94
iter:   8 07:48:21  -111.845206c -4.31  -3.09
iter:   9 07:48:51  -111.850030c -4.87  -3.21
iter:  10 07:49:21  -111.843400c -5.00  -3.17
iter:  11 07:49:51  -111.843062c -4.96  -3.35
iter:  12 07:50:21  -111.842723c -5.23  -3.58
iter:  13 07:50:52  -111.842530c -5.61  -3.59
iter:  14 07:51:22  -111.842194c -5.85  -3.74
iter:  15 07:51:52  -111.842698c -5.85  -3.84
iter:  16 07:52:22  -111.842047c -6.02  -3.85
iter:  17 07:52:52  -111.842099c -6.26  -3.92
iter:  18 07:53:22  -111.841965c -6.57  -4.16c
iter:  19 07:53:52  -111.842050c -6.79  -4.23c
iter:  20 07:54:22  -111.842004c -6.79  -4.27c
iter:  21 07:54:52  -111.842056c -7.09  -4.41c
iter:  22 07:55:22  -111.841967c -7.28  -4.53c
iter:  23 07:55:52  -111.842079c -7.41c -4.34c

Converged after 23 iterations.

Dipole moment: (2.493069, 4.124699, -0.496089) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.876896
Potential:      +27.389851
External:        +0.000000
XC:             +57.524323
Entropy (-ST):   -2.141743
Local:           -2.808485
--------------------------
Free energy:   -112.912951
Extrapolated:  -111.842079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39192    1.40424
  0   291     -0.35756    1.25143
  0   292     -0.33100    1.12351
  0   293     -0.31177    1.02798

  1   290     -0.35499    1.23936
  1   291     -0.33715    1.15365
  1   292     -0.32523    1.09501
  1   293     -0.29963    0.96727


Fermi level: -0.30618

No gap

Forces in eV/Ang:
  0 Pd    0.04346    0.00513   -0.02416
  1 Pd    0.00701   -0.05919   -0.00425
  2 Au   -0.00047    0.02175   -0.05176
  3 Pd    0.04310    0.01121    0.03819
  4 Au   -0.02436   -0.04447   -0.09297
  5 Pd    0.02899    0.02971    0.01093
  6 Pd   -0.03702   -0.00668    0.04797
  7 Pd   -0.00043    0.03273    0.03103
  8 Pd   -0.02114    0.01096   -0.02620
  9 Pd   -0.00098    0.02158    0.03723
 10 Au   -0.05251    0.00688   -0.03803
 11 Pd   -0.03259    0.02917   -0.00641
 12 Au    0.03435   -0.00726    0.06360
 13 Pd    0.04447    0.01122   -0.00539
 14 Pd    0.04271   -0.01383    0.01433
 15 Pd    0.03693   -0.05169   -0.01071
 16 Pd   -0.01025    0.00639   -0.00556
 17 Pd   -0.04435    0.00496   -0.06983
 18 Pd    0.02573    0.00522   -0.02729
 19 Pd    0.01074    0.02360   -0.00975
 20 Pd    0.03120   -0.05139    0.06433
 21 Pd    0.06605   -0.01902    0.02565
 22 Au   -0.03067   -0.02263    0.00354
 23 Pd   -0.03304   -0.01631    0.00380
 24 Pd    0.00757   -0.01463    0.01575
 25 Pd    0.02193   -0.01136    0.05119
 26 Pd   -0.02330   -0.02303   -0.01328
 27 Pd   -0.01794    0.02905    0.05257
 28 Pd   -0.01879    0.00359    0.02521
 29 Au    0.01421    0.05304   -0.05547
 30 Pd   -0.06899    0.00428   -0.05564
 31 Au    0.00943   -0.05505    0.03054
 32 Pd    0.01692    0.00255    0.02512
 33 Au    0.01518    0.00139   -0.00899
 34 Pd   -0.02490    0.01244   -0.06044
 35 Pd    0.01168    0.00497   -0.02508
 36 Pd    0.04924    0.01634    0.00866
 37 Pd   -0.05397    0.04418   -0.01186
 38 Pd   -0.07007    0.01147    0.06369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370731   -0.000580   10.202251    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.176497    2.144887   10.132642    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575571    4.007048   10.711704    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796075    1.843861   10.894842    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286425    3.652719   11.464202    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455845    1.448895   11.610196    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952438    3.313770   12.530921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158183    1.094700   12.542451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.658293    2.921810   13.334371    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891475    0.745781   13.330115    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365643    2.565305   14.142077    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581288    0.384506   14.142162    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.085174    2.211704   15.008174    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252521   -0.016600   14.990371    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804227    1.845842   15.822550    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566517    4.005110   15.836157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518401    1.461046   16.650281    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306063    3.656820   16.625093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231014    1.148684   17.543086    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015845    3.309541   17.552174    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885696    0.744493   18.328688    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680023    2.921574   18.275894    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.535993    0.414516   19.231451    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382855    2.587243   19.037090    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.839143    4.391050   10.113303    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682586    6.591103   10.092974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371952    6.278597   10.820867    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013938    5.860822   11.663384    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.719132    5.495962   12.519614    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.482212    5.131035   13.287277    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205112    4.792445   14.135813    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627483    6.583845   15.032134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879844    4.384345   14.997535    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.412709    6.231885   15.844691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138866    5.845452   16.598075    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787869    5.479926   17.557460    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454671    5.097863   18.282842    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150096    4.758315   18.978998    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.913691    6.925566   18.956334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:56:37  -112.050043  -2.57
iter:   2 07:57:07  -113.257638  -2.85  -2.56
iter:   3 07:57:37  -112.064320  -3.08  -2.16
iter:   4 07:58:07  -111.867510  -3.85  -2.55
iter:   5 07:58:36  -111.865332c -4.40  -3.19
iter:   6 07:59:06  -111.862373c -4.68  -3.23
iter:   7 07:59:36  -111.860495c -4.85  -3.34
iter:   8 08:00:05  -111.860102c -5.34  -3.52
iter:   9 08:00:35  -111.859845c -5.48  -3.60
iter:  10 08:01:05  -111.859499c -5.58  -3.79
iter:  11 08:01:34  -111.860053c -5.99  -3.82
iter:  12 08:02:04  -111.859553c -6.22  -3.88
iter:  13 08:02:34  -111.859532c -6.47  -4.08c
iter:  14 08:03:04  -111.859499c -6.47  -4.21c
iter:  15 08:03:33  -111.859448c -6.64  -4.39c
iter:  16 08:04:03  -111.859467c -7.14  -4.46c
iter:  17 08:04:33  -111.859426c -7.51c -4.48c

Converged after 17 iterations.

Dipole moment: (2.321050, 4.214191, -0.507158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.182932
Potential:      +28.455616
External:        +0.000000
XC:             +57.733827
Entropy (-ST):   -2.134399
Local:           -2.798738
--------------------------
Free energy:   -112.926626
Extrapolated:  -111.859426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40000    1.40927
  0   291     -0.36438    1.25111
  0   292     -0.33502    1.10938
  0   293     -0.31828    1.02611

  1   290     -0.36240    1.24182
  1   291     -0.34178    1.14264
  1   292     -0.33114    1.09016
  1   293     -0.30580    0.96374


Fermi level: -0.31306

No gap

Forces in eV/Ang:
  0 Pd    0.00159   -0.00235   -0.03119
  1 Pd   -0.01234   -0.02815   -0.01238
  2 Au   -0.01017    0.00743   -0.01664
  3 Pd    0.01719   -0.00308    0.03245
  4 Au    0.03006   -0.02405   -0.04950
  5 Pd    0.02519   -0.01802    0.01845
  6 Pd   -0.02514   -0.00405    0.00592
  7 Pd    0.01674    0.00482   -0.00806
  8 Pd   -0.01906    0.02260   -0.00437
  9 Pd   -0.00740    0.02284    0.02676
 10 Au   -0.02245   -0.02389    0.00113
 11 Pd    0.00406    0.03173   -0.00036
 12 Au    0.01651    0.01104    0.03132
 13 Pd    0.00232    0.01265   -0.00729
 14 Pd    0.01417   -0.00042    0.01793
 15 Pd    0.02070   -0.02248   -0.01321
 16 Pd    0.00944    0.00419   -0.03615
 17 Pd   -0.02695   -0.00956   -0.01706
 18 Pd   -0.01899   -0.01966   -0.00258
 19 Pd   -0.00058    0.01527   -0.02330
 20 Pd   -0.00054   -0.01689    0.01768
 21 Pd    0.03089    0.01427    0.00243
 22 Au    0.00229   -0.01768   -0.01110
 23 Pd    0.00211   -0.01509    0.00598
 24 Pd   -0.00444   -0.00935    0.01816
 25 Pd   -0.00450    0.01207    0.03851
 26 Pd    0.01936   -0.00237   -0.00500
 27 Pd    0.01921    0.02384    0.01907
 28 Pd   -0.00892    0.00207    0.01090
 29 Au   -0.01871    0.03975   -0.02402
 30 Pd   -0.01545    0.00059   -0.01609
 31 Au    0.04425   -0.03083    0.01156
 32 Pd   -0.01716   -0.01157    0.00479
 33 Au   -0.01318   -0.00491   -0.03404
 34 Pd   -0.01331    0.00568   -0.01171
 35 Pd   -0.01420    0.00702   -0.02910
 36 Pd    0.02017   -0.00320   -0.00020
 37 Pd   -0.02880    0.00947    0.00302
 38 Pd   -0.02502    0.01622    0.04371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374197   -0.000983   10.200791    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.178467    2.138484   10.131769    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574914    4.007952   10.704984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799502    1.844150   10.899355    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287817    3.648982   11.451037    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459029    1.448072   11.610190    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947425    3.313557   12.533284    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159357    1.096999   12.544207    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.655817    2.926005   13.332056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889684    0.748947   13.334771    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362846    2.564672   14.138443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580486    0.388959   14.141424    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.087409    2.212643   15.013938    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253787   -0.014224   14.989643    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806369    1.844415   15.826154    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569875    4.001944   15.834353    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519974    1.460273   16.647619    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302826    3.655771   16.620467    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231118    1.147827   17.544351    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017280    3.311951   17.552119    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886482    0.741367   18.333729    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684853    2.922252   18.277807    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.533708    0.413139   19.233489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382234    2.585477   19.037240    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837739    4.389290   10.116685    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683525    6.591770   10.099296    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373366    6.278280   10.818103    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013656    5.864111   11.665770    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.717504    5.496063   12.521528    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.480324    5.135111   13.280645    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200912    4.792028   14.131039    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.633035    6.579133   15.035600    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878626    4.382546   14.999303    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.411719    6.231848   15.842047    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137814    5.846385   16.594657    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787244    5.480543   17.556595    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457367    5.097643   18.283465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144669    4.760375   18.976643    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.907587    6.926784   18.960089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:05:18  -111.898762  -3.31
iter:   2 08:05:47  -112.783750  -3.31  -2.93
iter:   3 08:06:17  -111.865349  -3.65  -2.21
iter:   4 08:06:46  -111.866364  -4.63  -3.48
iter:   5 08:07:16  -111.864689c -5.38  -3.58
iter:   6 08:07:45  -111.864492c -5.56  -3.65
iter:   7 08:08:28  -111.864307c -5.57  -3.76
iter:   8 08:09:11  -111.864150c -6.10  -3.98
iter:   9 08:09:52  -111.864200c -6.27  -3.99
iter:  10 08:10:22  -111.864102c -6.40  -4.14c
iter:  11 08:10:51  -111.864106c -6.64  -4.30c
iter:  12 08:11:21  -111.864144c -6.99  -4.45c
iter:  13 08:11:51  -111.864077c -7.19  -4.56c
iter:  14 08:12:20  -111.864139c -7.35  -4.63c
iter:  15 08:12:55  -111.864107c -7.60c -4.77c

Converged after 15 iterations.

Dipole moment: (1.990565, 4.137770, -0.498450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.553612
Potential:      +28.775980
External:        +0.000000
XC:             +57.786285
Entropy (-ST):   -2.133398
Local:           -2.806061
--------------------------
Free energy:   -112.930806
Extrapolated:  -111.864107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40113    1.40942
  0   291     -0.36451    1.24664
  0   292     -0.33505    1.10417
  0   293     -0.31884    1.02349

  1   290     -0.36357    1.24223
  1   291     -0.34236    1.14016
  1   292     -0.33230    1.09053
  1   293     -0.30728    0.96570


Fermi level: -0.31414

No gap

Forces in eV/Ang:
  0 Pd   -0.00097   -0.01079   -0.01124
  1 Pd    0.00624   -0.01343   -0.01117
  2 Au    0.00245   -0.00593   -0.00501
  3 Pd    0.00352    0.00142    0.02142
  4 Au    0.01985    0.00369   -0.02616
  5 Pd    0.01338   -0.00128    0.00456
  6 Pd   -0.01364    0.00352   -0.00500
  7 Pd    0.00876   -0.00066   -0.00385
  8 Pd   -0.01086    0.01634    0.00924
  9 Pd    0.00328    0.01981    0.02182
 10 Au    0.00330    0.00465   -0.00782
 11 Pd   -0.00540    0.01217   -0.00168
 12 Au   -0.00679   -0.00426    0.01532
 13 Pd    0.00903   -0.00429    0.00378
 14 Pd    0.01164    0.01142    0.01383
 15 Pd   -0.00026   -0.01638   -0.01003
 16 Pd    0.00317   -0.00194   -0.01299
 17 Pd   -0.00694   -0.00427    0.00138
 18 Pd   -0.01037   -0.01754    0.00304
 19 Pd   -0.00494    0.00501   -0.00431
 20 Pd   -0.00355    0.00504    0.01014
 21 Pd    0.00946    0.00577   -0.00222
 22 Au    0.00693   -0.00260   -0.02120
 23 Pd    0.00409   -0.01424   -0.00062
 24 Pd   -0.00641   -0.00698    0.01962
 25 Pd   -0.00418    0.00175    0.02888
 26 Pd    0.01879   -0.00294    0.00036
 27 Pd    0.01581    0.00475    0.00678
 28 Pd   -0.01482    0.00026    0.01417
 29 Au    0.00288    0.00623   -0.01962
 30 Pd   -0.01028    0.00830   -0.00769
 31 Au   -0.00224   -0.00616   -0.00121
 32 Pd   -0.00548    0.00727   -0.00349
 33 Au    0.00921   -0.00832   -0.02234
 34 Pd   -0.01347    0.00439    0.00826
 35 Pd   -0.01299    0.00033   -0.01459
 36 Pd   -0.00201   -0.00505   -0.00741
 37 Pd   -0.00683   -0.00227   -0.00551
 38 Pd   -0.01349    0.00612    0.01391

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.000    12.000   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.781    63.781   1.4% ||
Hamiltonian:                                11.968     0.055   0.0% |
 Atomic:                                     4.256     3.471   0.1% |
  XC Correction:                             0.785     0.785   0.0% |
 Calculate atomic Hamiltonians:              4.173     4.173   0.1% |
 Communicate:                                0.127     0.127   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 3.325     3.325   0.1% |
LCAO initialization:                        40.081     0.248   0.0% |
 LCAO eigensolver:                           3.822     0.001   0.0% |
  Calculate projections:                     0.013     0.013   0.0% |
  DenseAtomicCorrection:                     0.013     0.013   0.0% |
  Distribute overlap matrix:                 1.774     1.774   0.0% |
  Orbital Layouts:                           0.166     0.166   0.0% |
  Potential matrix:                          1.836     1.836   0.0% |
  Sum over cells:                            0.020     0.020   0.0% |
 LCAO to grid:                              34.937    34.937   0.8% |
 Set positions (LCAO WFS):                   1.075     0.657   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.280     0.280   0.0% |
  ST tci:                                    0.104     0.104   0.0% |
  mktci:                                     0.031     0.031   0.0% |
PWDescriptor:                                0.551     0.551   0.0% |
Redistribute:                                0.803     0.803   0.0% |
SCF-cycle:                                4264.013   203.343   4.6% |-|
 Davidson:                                3560.249   769.942  17.4% |------|
  Apply H:                                 314.834   308.525   7.0% |--|
   HMM T:                                    6.309     6.309   0.1% |
  Subspace diag:                           591.105     0.028   0.0% |
   calc_h_matrix:                          410.546   102.866   2.3% ||
    Apply H:                               307.681   301.186   6.8% |--|
     HMM T:                                  6.495     6.495   0.1% |
   diagonalize:                             13.357    13.357   0.3% |
   rotate_psi:                             167.173   167.173   3.8% |-|
  calc. matrices:                         1269.850   644.173  14.6% |-----|
   Apply H:                                625.677   613.027  13.9% |-----|
    HMM T:                                  12.650    12.650   0.3% |
  diagonalize:                             267.921   267.921   6.1% |-|
  rotate_psi:                              346.597   346.597   7.8% |--|
 Density:                                  279.689     0.005   0.0% |
  Atomic density matrices:                   2.492     2.492   0.1% |
  Mix:                                     113.064   113.064   2.6% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          164.024   164.019   3.7% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              206.287     1.223   0.0% |
  Atomic:                                   43.970    25.664   0.6% |
   XC Correction:                           18.306    18.306   0.4% |
  Calculate atomic Hamiltonians:            87.941    87.941   2.0% ||
  Communicate:                               2.187     2.187   0.0% |
  Poisson:                                   0.641     0.641   0.0% |
  XC 3D grid:                               70.324    70.324   1.6% ||
 Orthonormalize:                            14.444     0.002   0.0% |
  calc_s_matrix:                             2.245     2.245   0.1% |
  inverse-cholesky:                          0.209     0.209   0.0% |
  projections:                               8.117     8.117   0.2% |
  rotate_psi_s:                              3.871     3.871   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.366    26.366   0.6% |
-------------------------------------------------------------------
Total:                                              4419.563 100.0%

Memory usage: 924.69 MiB
Date: Mon Mar 27 08:13:09 2023
