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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 06:46:50 2023
Arch:   x86_64
Pid:    61073
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: 176.24 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              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Au      Au     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Au             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279646    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074478    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587398    4.030053   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831842   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279646    3.663685   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484814    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971893    3.297316   12.526688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177062    1.099105   12.526688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689982    2.930948   13.345913    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382230    2.564579   14.165138    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587398    0.366368   14.165138    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074478    2.198211   14.984363    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279646    0.000000   14.984363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831842   15.803588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587398    4.030053   15.803588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484814    1.465474   16.622813    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279646    3.663685   16.622813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177062    1.099105   17.442038    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971893    3.297316   17.442038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689982    2.930948   18.261262    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587398    0.366368   19.080487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382230    2.564579   19.080487    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869309    4.396422   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664141    6.594633   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382230    6.228264   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074478    5.861896   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766725    5.495527   12.526688    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484814    5.129159   13.345913    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177062    4.762790   14.165138    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664141    6.594633   14.984363    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869309    4.396422   14.984363    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382230    6.228264   15.803588    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074478    5.861896   16.622813    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766725    5.495527   17.442038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484814    5.129159   18.261262    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177062    4.762790   19.080487    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971893    6.961001   19.080487    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:48:43  -144.846547
iter:   2 06:49:27  -138.828401  -1.30  -1.21
iter:   3 06:50:08  -144.479224  -1.55  -1.25
iter:   4 06:50:50  -133.042290  -1.44  -1.23
iter:   5 06:51:33  -124.500926  -0.64  -1.30
iter:   6 06:52:15  -119.098171  -1.42  -1.63
iter:   7 06:52:57  -114.988719  -1.96  -1.79
iter:   8 06:53:39  -113.263981  -2.09  -1.83
iter:   9 06:54:19  -113.663841  -2.30  -1.93
iter:  10 06:55:01  -112.289635  -2.29  -1.97
iter:  11 06:55:41  -112.190794  -3.08  -2.17
iter:  12 06:56:23  -112.040074c -3.13  -2.19
iter:  13 06:57:04  -111.983653c -3.08  -2.27
iter:  14 06:57:46  -111.891543c -2.80  -2.31
iter:  15 06:58:30  -111.776546c -3.39  -2.42
iter:  16 06:59:12  -111.802364c -3.82  -2.56
iter:  17 06:59:54  -111.737506c -3.82  -2.57
iter:  18 07:00:35  -111.747638c -4.25  -2.81
iter:  19 07:01:18  -111.733547c -3.99  -2.83
iter:  20 07:02:01  -111.734939c -4.84  -3.17
iter:  21 07:02:42  -111.730189c -5.04  -3.24
iter:  22 07:03:25  -111.734591c -5.33  -3.45
iter:  23 07:04:07  -111.730771c -5.36  -3.34
iter:  24 07:04:48  -111.730699c -6.13  -3.61
iter:  25 07:05:31  -111.730865c -6.18  -3.64
iter:  26 07:06:13  -111.730834c -6.23  -3.74
iter:  27 07:06:56  -111.731613c -6.56  -3.82
iter:  28 07:07:39  -111.730685c -6.79  -3.77
iter:  29 07:08:20  -111.731161c -6.51  -3.81
iter:  30 07:09:03  -111.731172c -6.62  -3.86
iter:  31 07:09:45  -111.731203c -6.77  -3.93
iter:  32 07:10:26  -111.731226c -6.77  -3.99
iter:  33 07:11:11  -111.730939c -7.01  -4.08c
iter:  34 07:11:50  -111.731290c -7.56c -4.19c

Converged after 34 iterations.

Dipole moment: (-0.593782, -0.511938, 0.017146) |e|*Ang

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

Kinetic:       -178.333988
Potential:      +14.388951
External:        +0.000000
XC:             +56.111865
Entropy (-ST):   -2.156566
Local:           -2.819834
--------------------------
Free energy:   -112.809573
Extrapolated:  -111.731290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37777    1.40518
  0   291     -0.34660    1.26732
  0   292     -0.33299    1.20303
  0   293     -0.30713    1.07647

  1   290     -0.37334    1.38650
  1   291     -0.33423    1.20899
  1   292     -0.31575    1.11915
  1   293     -0.27200    0.90127


Fermi level: -0.29181

No gap

Forces in eV/Ang:
  0 Pd    0.27036    0.09630    0.65256
  1 Pd    0.11261   -0.01177    0.46095
  2 Pd   -0.06899   -0.04038   -0.03603
  3 Pd    0.02638    0.16711   -0.06469
  4 Pd    0.05924   -0.13307   -0.34028
  5 Pd    0.04033    0.03874   -0.37834
  6 Pd   -0.14539    0.19762   -0.09936
  7 Pd   -0.22385    0.03383   -0.15073
  8 Pd   -0.02341    0.16258   -0.03051
  9 Au   -0.29366    0.24721   -0.15339
 10 Pd    0.20699   -0.03186    0.09365
 11 Au    0.47347    0.23508   -0.13229
 12 Pd   -0.21678   -0.02954   -0.12158
 13 Pd    0.15573   -0.01724    0.00878
 14 Pd   -0.06397    0.27043    0.06767
 15 Pd   -0.06718   -0.24868    0.01390
 16 Pd    0.25152    0.32559   -0.07823
 17 Pd   -0.08851   -0.33244   -0.12214
 18 Pd    0.01417    0.09811    0.13907
 19 Au    0.04982   -0.31297    0.48463
 20 Pd   -0.06398    0.03864    0.04739
 21 Pd    0.17380   -0.07322   -0.01655
 22 Au   -0.07753    0.45273    0.50977
 23 Pd    0.05485    0.01174   -0.20275
 24 Pd   -0.00783   -0.02031    0.29881
 25 Pd   -0.10719   -0.06305   -0.04434
 26 Pd    0.06719   -0.04464   -0.34672
 27 Pd    0.00820   -0.15423   -0.36644
 28 Pd   -0.31794   -0.12989   -0.02491
 29 Au   -0.11864   -0.53464   -0.17232
 30 Pd    0.38106   -0.24246   -0.01163
 31 Pd   -0.33222    0.09367   -0.00049
 32 Pd   -0.04125    0.01956   -0.44948
 33 Au   -0.08710   -0.09698    0.16843
 34 Pd    0.26713    0.09741   -0.23375
 35 Au    0.20478    0.18123    0.60232
 36 Pd   -0.16738   -0.21978    0.08495
 37 Au   -0.14169   -0.08455    0.21654
 38 Pd   -0.15812    0.03962   -0.39257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306682    0.009630   10.134270    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085739    2.197034   10.115108    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580499    4.026015   10.884636    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795204    1.848554   10.881770    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285570    3.650378   11.673436    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488847    1.469348   11.669630    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957354    3.317078   12.516753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154677    1.102489   12.511615    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687641    2.947206   13.342862    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865785    0.757458   13.330575    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402929    2.561394   14.174504    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.634745    0.389877   14.151909    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052800    2.195257   14.972205    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295218   -0.001724   14.985241    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786170    1.858885   15.810355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580680    4.005185   15.804977    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509966    1.498033   16.614989    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270795    3.630441   16.610599    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.108917   17.455945    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976876    3.266019   17.490501    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888753    0.736601   18.266001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707363    2.923626   18.259608    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579645    0.411641   19.131465    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387715    2.565753   19.060212    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868526    4.394391   10.098895    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653422    6.588328   10.064580    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388949    6.223800   10.853567    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.075298    5.846473   11.670820    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734932    5.482538   12.524198    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.472950    5.075695   13.328681    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.215168    4.738544   14.163975    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.630920    6.603999   14.984314    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865185    4.398378   14.939415    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.373520    6.218566   15.820431    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101190    5.871637   16.599438    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787204    5.513650   17.502269    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468077    5.107181   18.269757    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.162893    4.754335   19.102141    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.956082    6.964964   19.041230    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 07:13:01  -122.677776  -1.33
iter:   2 07:13:44  -175.102919  -0.91  -1.69
iter:   3 07:14:31  -119.083955  -1.58  -1.33
iter:   4 07:15:17  -113.171183  -2.03  -1.87
iter:   5 07:16:01  -112.499507  -2.76  -2.25
iter:   6 07:16:47  -112.452988  -2.69  -2.37
iter:   7 07:17:32  -112.237616c -3.36  -2.32
iter:   8 07:18:16  -112.095609  -3.42  -2.48
iter:   9 07:19:01  -112.054894c -3.66  -2.67
iter:  10 07:19:46  -112.061948c -4.12  -2.84
iter:  11 07:20:31  -112.042410c -4.49  -2.87
iter:  12 07:21:16  -112.042292c -4.78  -3.02
iter:  13 07:21:59  -112.040024c -4.39  -3.10
iter:  14 07:22:45  -112.039427c -4.78  -3.13
iter:  15 07:23:30  -112.038088c -5.22  -3.37
iter:  16 07:24:14  -112.040023c -5.09  -3.38
iter:  17 07:24:59  -112.037010c -5.35  -3.54
iter:  18 07:25:43  -112.038389c -5.42  -3.58
iter:  19 07:26:27  -112.037170c -6.06  -3.73
iter:  20 07:27:13  -112.037792c -6.01  -3.88
iter:  21 07:27:58  -112.037031c -6.10  -3.91
iter:  22 07:28:42  -112.037220c -6.57  -4.18c
iter:  23 07:29:28  -112.036843c -6.82  -4.24c
iter:  24 07:30:10  -112.037208c -7.08  -4.23c
iter:  25 07:30:56  -112.037084c -6.92  -4.33c
iter:  26 07:31:42  -112.037367c -7.08  -4.48c
iter:  27 07:32:26  -112.037223c -7.41c -4.50c

Converged after 27 iterations.

Dipole moment: (0.334641, -0.949668, 0.059073) |e|*Ang

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

Kinetic:       -189.418360
Potential:      +24.238851
External:        +0.000000
XC:             +57.017112
Entropy (-ST):   -2.150247
Local:           -2.799703
--------------------------
Free energy:   -113.112347
Extrapolated:  -112.037223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38217    1.37745
  0   291     -0.35694    1.26447
  0   292     -0.34104    1.18908
  0   293     -0.31723    1.07224

  1   290     -0.38333    1.38241
  1   291     -0.34229    1.19512
  1   292     -0.32597    1.11554
  1   293     -0.27984    0.88592


Fermi level: -0.30276

No gap

Forces in eV/Ang:
  0 Pd    0.15236    0.04515    0.26877
  1 Pd    0.11114   -0.00121    0.21281
  2 Pd   -0.02255    0.00812   -0.12445
  3 Pd    0.04919    0.04269   -0.01478
  4 Pd   -0.03765   -0.00574   -0.23160
  5 Pd   -0.06988    0.07249   -0.22721
  6 Pd   -0.09081    0.00600   -0.02580
  7 Pd   -0.12780    0.01102    0.08504
  8 Pd   -0.06439   -0.11124   -0.05162
  9 Au    0.08148   -0.09472    0.00282
 10 Pd    0.11744    0.01514   -0.11707
 11 Au   -0.09373   -0.12378   -0.06960
 12 Pd   -0.00337   -0.00335    0.01625
 13 Pd    0.04879    0.00050   -0.05932
 14 Pd   -0.04911   -0.02694   -0.05649
 15 Pd   -0.12199    0.04260   -0.00048
 16 Pd   -0.00874   -0.09916    0.01831
 17 Pd    0.13567    0.07485   -0.00562
 18 Pd    0.07239    0.01250    0.07263
 19 Au    0.02294    0.10765    0.21973
 20 Pd    0.05550   -0.05150    0.08250
 21 Pd    0.04211   -0.01561    0.03286
 22 Au   -0.09732    0.05781    0.20689
 23 Pd    0.06077    0.03319   -0.04701
 24 Pd    0.02424   -0.04875    0.07912
 25 Pd    0.04387   -0.07567    0.02209
 26 Pd   -0.02501    0.02571   -0.07324
 27 Pd   -0.17907   -0.08179   -0.14882
 28 Pd   -0.04203    0.08331   -0.05537
 29 Au    0.14607    0.19047   -0.05639
 30 Pd   -0.02782    0.06160   -0.06441
 31 Pd   -0.00976   -0.02949    0.00210
 32 Pd    0.03035   -0.03893    0.10406
 33 Au    0.04015    0.02875   -0.04626
 34 Pd    0.03793   -0.06732   -0.00660
 35 Au    0.02672   -0.07567    0.24307
 36 Pd    0.04314   -0.04413    0.06841
 37 Au   -0.11767    0.06251   -0.05818
 38 Pd   -0.15614    0.01169   -0.20632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330152    0.016930   10.179416    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101055    2.196643   10.149666    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576407    4.026098   10.869406    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801483    1.857077   10.878673    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282458    3.646874   11.639267    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481587    1.478598   11.635160    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943702    3.321988   12.511636    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135052    1.104490   12.518284    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679659    2.937746   13.336212    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868992    0.751721   13.327633    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.420990    2.562474   14.162896    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.633947    0.380505   14.141001    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047786    2.194238   14.971501    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304208   -0.002033   14.978535    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779099    1.861521   15.805234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565071    4.004834   15.805217    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514313    1.493452   16.615449    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284674    3.632051   16.607342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187194    1.112461   17.467350    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980604    3.271856   17.526369    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893839    0.731439   18.276599    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715962    2.920250   18.263073    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566682    0.428012   19.166376    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395947    2.569861   19.050426    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871177    4.388293   10.114460    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656235    6.578191   10.066201    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387475    6.225836   10.837664    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054663    5.833681   11.645713    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723269    5.489450   12.517232    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.487395    5.086431   13.318455    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.220060    4.740533   14.156242    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.622702    6.602569   14.984547    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867832    4.394272   14.941925    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.376330    6.219840   15.818646    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111293    5.865891   16.593687    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.794674    5.508721   17.543358    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469521    5.097367   18.279519    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.146198    4.759797   19.099996    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.934566    6.967167   19.008884    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 07:33:33  -116.565708  -1.88
iter:   2 07:34:18  -147.441758  -1.27  -1.89
iter:   3 07:35:04  -115.987696  -1.89  -1.48
iter:   4 07:35:50  -112.494637  -2.37  -2.03
iter:   5 07:36:33  -112.223287  -3.14  -2.53
iter:   6 07:37:20  -112.215651c -3.58  -2.71
iter:   7 07:38:03  -112.157056c -3.84  -2.71
iter:   8 07:38:50  -112.149747c -4.53  -2.90
iter:   9 07:39:36  -112.137348c -4.33  -2.95
iter:  10 07:40:19  -112.131755c -4.50  -3.17
iter:  11 07:41:06  -112.131995c -5.16  -3.32
iter:  12 07:41:48  -112.131504c -5.20  -3.38
iter:  13 07:42:36  -112.131812c -4.91  -3.25
iter:  14 07:43:22  -112.130459c -5.39  -3.59
iter:  15 07:44:06  -112.130574c -5.74  -3.63
iter:  16 07:44:52  -112.129901c -5.73  -3.87
iter:  17 07:45:36  -112.129861c -6.20  -4.07c
iter:  18 07:46:21  -112.130837c -6.39  -4.17c
iter:  19 07:47:08  -112.130042c -6.78  -4.02c
iter:  20 07:47:53  -112.130215c -6.94  -4.34c
iter:  21 07:48:36  -112.130124c -6.88  -4.44c
iter:  22 07:49:21  -112.130162c -7.39  -4.53c
iter:  23 07:50:04  -112.130160c -7.53c -4.64c

Converged after 23 iterations.

Dipole moment: (0.384333, -1.419705, 0.110500) |e|*Ang

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

Kinetic:       -191.047098
Potential:      +25.481119
External:        +0.000000
XC:             +57.305375
Entropy (-ST):   -2.136861
Local:           -2.801126
--------------------------
Free energy:   -113.198591
Extrapolated:  -112.130160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38836    1.35866
  0   291     -0.37052    1.27860
  0   292     -0.35000    1.18154
  0   293     -0.32486    1.05778

  1   290     -0.39257    1.37687
  1   291     -0.35137    1.18812
  1   292     -0.33542    1.11018
  1   293     -0.29117    0.88985


Fermi level: -0.31329

No gap

Forces in eV/Ang:
  0 Pd    0.08885    0.00961    0.02606
  1 Pd    0.08721   -0.04413    0.04365
  2 Pd    0.01371    0.03924   -0.04222
  3 Pd    0.02755   -0.02792   -0.00531
  4 Pd   -0.09959    0.02699   -0.14297
  5 Pd   -0.07918    0.04329   -0.08669
  6 Pd   -0.01036   -0.03783    0.11993
  7 Pd   -0.00026    0.01008    0.16807
  8 Pd    0.05001    0.01788   -0.03752
  9 Au   -0.01165   -0.04208   -0.01762
 10 Pd   -0.09576    0.04635   -0.08432
 11 Au    0.00887    0.01327   -0.06061
 12 Pd    0.08953    0.01265    0.05875
 13 Pd   -0.05578   -0.00908   -0.02627
 14 Pd   -0.04705   -0.06713    0.01613
 15 Pd    0.01572    0.04971   -0.04824
 16 Pd   -0.02426   -0.09625   -0.02287
 17 Pd    0.05134    0.07954   -0.04241
 18 Pd    0.10137   -0.01578   -0.01580
 19 Au    0.04903    0.05069    0.11171
 20 Pd    0.04900   -0.04795    0.03007
 21 Pd    0.00654   -0.03238    0.01541
 22 Au   -0.10338   -0.01812    0.06687
 23 Pd    0.02234   -0.00008   -0.01157
 24 Pd    0.02461   -0.03249   -0.02017
 25 Pd    0.08992   -0.02779    0.03321
 26 Pd   -0.03618    0.03187   -0.08121
 27 Pd   -0.16586   -0.03814   -0.03097
 28 Pd    0.03654    0.02628    0.01285
 29 Au   -0.00310    0.01405   -0.03617
 30 Pd   -0.03944    0.07163   -0.05158
 31 Pd    0.05135   -0.05614    0.05939
 32 Pd    0.00479   -0.02923    0.11675
 33 Au    0.02797    0.02809    0.03907
 34 Pd   -0.01238   -0.03668   -0.01785
 35 Au    0.01108   -0.03952    0.09555
 36 Pd    0.05803    0.02440   -0.00612
 37 Au   -0.06995    0.09072   -0.03447
 38 Pd   -0.11162    0.01305   -0.06541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356443    0.022538   10.209746    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121855    2.189696   10.175994    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575962    4.031561   10.856324    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808540    1.858379   10.875826    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266877    3.647910   11.599575    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467140    1.489401   11.603366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934773    3.320666   12.526402    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.124244    1.107237   12.544562    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683613    2.938456   13.327452    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865080    0.745945   13.321943    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416492    2.569522   14.146510    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.640571    0.381417   14.125794    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056624    2.195371   14.978614    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301373   -0.003733   14.971911    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768332    1.855710   15.806348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560189    4.009225   15.798217    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515439    1.480926   16.611268    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297093    3.640750   16.598159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206229    1.112713   17.471337    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990121    3.278189   17.563769    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902560    0.722543   18.286071    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722564    2.913110   18.266630    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.544836    0.437423   19.196927    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403365    2.571686   19.042233    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875886    4.380639   10.121402    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669667    6.569067   10.071347    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382214    6.230948   10.814747    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021253    5.820819   11.626322    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.720178    5.494724   12.515992    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491492    5.086642   13.306735    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.220663    4.749266   14.145140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.623097    6.594636   14.993581    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869158    4.388404   14.955211    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.380670    6.223446   15.825789    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116775    5.859148   16.585848    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801861    5.502882   17.581879    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476870    5.094376   18.283640    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.127082    4.774713   19.096487    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.906987    6.970513   18.981005    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 07:51:13  -113.901115  -1.96
iter:   2 07:51:57  -126.543020  -1.74  -2.10
iter:   3 07:52:42  -113.282609  -2.19  -1.70
iter:   4 07:53:27  -112.228052  -2.81  -2.25
iter:   5 07:54:14  -112.235877  -3.48  -2.84
iter:   6 07:54:59  -112.210071c -4.06  -2.77
iter:   7 07:55:46  -112.193653c -4.58  -2.93
iter:   8 07:56:28  -112.187917c -4.22  -3.06
iter:   9 07:57:13  -112.184969c -4.70  -3.26
iter:  10 07:57:59  -112.184122c -5.06  -3.40
iter:  11 07:58:45  -112.184361c -5.22  -3.46
iter:  12 07:59:33  -112.183734c -5.54  -3.63
iter:  13 08:00:16  -112.184705c -5.69  -3.51
iter:  14 08:01:02  -112.183970c -5.90  -3.86
iter:  15 08:01:46  -112.184008c -6.18  -4.00c
iter:  16 08:02:31  -112.184283c -6.31  -4.08c
iter:  17 08:03:15  -112.184101c -6.65  -4.09c
iter:  18 08:03:58  -112.184044c -6.82  -4.20c
iter:  19 08:04:41  -112.183900c -6.88  -4.30c
iter:  20 08:05:24  -112.184293c -7.15  -4.42c
iter:  21 08:06:05  -112.183884c -7.20  -4.40c
iter:  22 08:06:49  -112.184063c -7.42c -4.56c

Converged after 22 iterations.

Dipole moment: (-0.332913, -1.855549, 0.160142) |e|*Ang

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

Kinetic:       -192.862608
Potential:      +26.918472
External:        +0.000000
XC:             +57.610911
Entropy (-ST):   -2.120159
Local:           -2.790759
--------------------------
Free energy:   -113.244142
Extrapolated:  -112.184063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39988    1.35388
  0   291     -0.38560    1.28992
  0   292     -0.35979    1.16781
  0   293     -0.33416    1.04126

  1   290     -0.40164    1.36157
  1   291     -0.36419    1.18912
  1   292     -0.34627    1.10147
  1   293     -0.30472    0.89449


Fermi level: -0.32590

No gap

Forces in eV/Ang:
  0 Pd    0.03618   -0.00777   -0.05966
  1 Pd    0.03179   -0.05530   -0.01235
  2 Pd    0.00339    0.02720   -0.04070
  3 Pd   -0.00018   -0.02613   -0.00170
  4 Pd   -0.04085   -0.01843   -0.05436
  5 Pd    0.01395   -0.02026   -0.01263
  6 Pd    0.03401    0.00759    0.08804
  7 Pd    0.00593    0.01236    0.06923
  8 Pd   -0.01335    0.02302    0.00634
  9 Au    0.03469    0.00078    0.03640
 10 Pd   -0.06035    0.05008    0.00096
 11 Au   -0.07101    0.05034   -0.03105
 12 Pd    0.01210    0.01574    0.08337
 13 Pd   -0.02242   -0.00093    0.02988
 14 Pd    0.02514   -0.04863    0.01750
 15 Pd    0.06014   -0.01087    0.00536
 16 Pd    0.01013   -0.00307   -0.00526
 17 Pd   -0.00384   -0.02265   -0.03973
 18 Pd    0.04431   -0.01209   -0.06336
 19 Au    0.00990    0.01012    0.04896
 20 Pd   -0.01316   -0.01111    0.01655
 21 Pd    0.02631   -0.01178   -0.01731
 22 Au   -0.04623   -0.00660   -0.00271
 23 Pd   -0.01254   -0.03123   -0.03511
 24 Pd   -0.00362   -0.00009   -0.00985
 25 Pd    0.04534    0.00565    0.00570
 26 Pd   -0.02435    0.02619   -0.05214
 27 Pd   -0.00729   -0.02268   -0.00831
 28 Pd   -0.01761   -0.03223    0.04257
 29 Au   -0.00435    0.06033   -0.00656
 30 Pd   -0.06743    0.01457   -0.02200
 31 Pd    0.03559   -0.05370    0.03462
 32 Pd    0.00447    0.00118    0.07244
 33 Au    0.02663    0.01293   -0.03279
 34 Pd   -0.00221    0.00017   -0.00976
 35 Au   -0.00428   -0.00230   -0.00640
 36 Pd   -0.00741    0.01164   -0.03409
 37 Au    0.00253    0.04651   -0.00392
 38 Pd   -0.04107    0.02047    0.02507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368975    0.023560   10.213856    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131655    2.181309   10.183880    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575761    4.035988   10.847037    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810570    1.856502   10.874629    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258497    3.645185   11.580939    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465441    1.489944   11.591427    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935687    3.322227   12.539673    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120498    1.109593   12.558793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681833    2.940827   13.325827    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868504    0.744788   13.324864    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410218    2.577261   14.142449    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.633653    0.387418   14.117582    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058957    2.197422   14.990227    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299192   -0.004241   14.973736    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768590    1.849202   15.808373    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565126    4.008216   15.797591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517833    1.478237   16.609701    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300266    3.639135   16.590814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216419    1.111773   17.465520    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993680    3.280724   17.581714    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902988    0.718964   18.291159    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728353    2.909766   18.265455    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.533313    0.440894   19.206970    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404153    2.568534   19.034850    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876594    4.378490   10.123627    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678082    6.566869   10.073146    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378092    6.235371   10.801486    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011785    5.813886   11.618302    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.715593    5.492144   12.520373    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492995    5.094436   13.302288    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.213450    4.752560   14.139406    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.626231    6.586343   14.999722    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870174    4.387035   14.966373    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.385001    6.225731   15.823149    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119067    5.857455   16.582093    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.803841    5.501287   17.593793    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477200    5.093870   18.281280    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.121748    4.783874   19.095486    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.893989    6.974041   18.974774    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 08:07:53  -112.349020  -2.63
iter:   2 08:08:35  -113.981364  -2.79  -2.60
iter:   3 08:09:15  -112.265864  -3.11  -2.11
iter:   4 08:09:53  -112.202884  -3.92  -2.79
iter:   5 08:10:37  -112.201621c -4.65  -3.24
iter:   6 08:11:19  -112.200465c -4.96  -3.32
iter:   7 08:12:00  -112.200042c -4.92  -3.40
iter:   8 08:12:43  -112.198926c -5.30  -3.62
iter:   9 08:13:24  -112.201761c -5.57  -3.57
iter:  10 08:14:07  -112.199564c -5.77  -3.63
iter:  11 08:14:49  -112.199392c -5.81  -3.82
iter:  12 08:15:29  -112.199537c -6.07  -4.00c
iter:  13 08:16:12  -112.199450c -6.37  -4.10c
iter:  14 08:16:53  -112.199051c -6.47  -4.24c
iter:  15 08:17:35  -112.199381c -6.87  -4.36c
iter:  16 08:18:18  -112.198990c -6.96  -4.39c
iter:  17 08:18:59  -112.199164c -7.37  -4.46c
iter:  18 08:19:40  -112.199157c -7.52c -4.64c

Converged after 18 iterations.

Dipole moment: (-0.823366, -2.037452, 0.183256) |e|*Ang

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

Kinetic:       -193.455368
Potential:      +27.357274
External:        +0.000000
XC:             +57.741334
Entropy (-ST):   -2.113078
Local:           -2.785857
--------------------------
Free energy:   -113.255696
Extrapolated:  -112.199157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40608    1.35966
  0   291     -0.38877    1.28205
  0   292     -0.36339    1.16160
  0   293     -0.33727    1.03242

  1   290     -0.40414    1.35119
  1   291     -0.37005    1.19386
  1   292     -0.34974    1.09450
  1   293     -0.30931    0.89304


Fermi level: -0.33078

No gap

Forces in eV/Ang:
  0 Pd    0.01616   -0.00737   -0.04241
  1 Pd    0.00846   -0.02773    0.00222
  2 Pd   -0.00514    0.00335   -0.00136
  3 Pd    0.00282   -0.00005    0.00876
  4 Pd    0.00048   -0.01930   -0.01124
  5 Pd    0.03136   -0.02732    0.01124
  6 Pd    0.00204   -0.00975    0.02848
  7 Pd    0.02290    0.00308    0.01173
  8 Pd    0.00304    0.04697   -0.00321
  9 Au   -0.03474    0.01680    0.02208
 10 Pd   -0.03224    0.01292   -0.00708
 11 Au    0.01080    0.03489   -0.02815
 12 Pd    0.01121    0.00035    0.03303
 13 Pd   -0.03296    0.00129    0.00834
 14 Pd    0.01536    0.00292    0.03880
 15 Pd    0.03662   -0.01461    0.00820
 16 Pd    0.01177   -0.00404   -0.00944
 17 Pd   -0.00303   -0.00334    0.01318
 18 Pd   -0.00040   -0.02338   -0.01906
 19 Au    0.00361   -0.00230    0.02243
 20 Pd   -0.02177    0.00374    0.00155
 21 Pd    0.00345    0.00606   -0.02235
 22 Au   -0.02304   -0.01104   -0.02598
 23 Pd    0.00283   -0.00750   -0.03240
 24 Pd   -0.00945   -0.00133    0.00185
 25 Pd    0.00292    0.01269    0.02023
 26 Pd    0.00890    0.00238   -0.02726
 27 Pd    0.01608    0.00667    0.00621
 28 Pd   -0.00125   -0.00650    0.02437
 29 Au   -0.02786    0.00787   -0.03768
 30 Pd   -0.02463    0.00306   -0.02141
 31 Pd    0.01637   -0.03023    0.00865
 32 Pd   -0.00574   -0.00528    0.05784
 33 Au    0.02256    0.00173   -0.00219
 34 Pd   -0.00827    0.00526    0.01277
 35 Au   -0.02600    0.00954   -0.02030
 36 Pd   -0.00378    0.00026   -0.03552
 37 Au   -0.00037    0.00192   -0.01212
 38 Pd    0.01354    0.02021    0.02159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.375292    0.023114   10.210875    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136000    2.175430   10.187482    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574898    4.037641   10.843691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811768    1.856250   10.875393    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256137    3.641888   11.573208    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468733    1.486895   11.588460    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935662    3.321366   12.546778    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121808    1.110682   12.564592    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681397    2.947013   13.324668    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865282    0.746138   13.328576    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404982    2.581091   14.139743    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.632708    0.392871   14.111290    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061050    2.197985   14.997746    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294528   -0.004201   14.974964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770401    1.847713   15.813711    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570553    4.006281   15.798507    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519956    1.476389   16.608149    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301505    3.638735   16.590612    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219465    1.108495   17.461897    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995227    3.281736   17.590669    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900549    0.718214   18.293184    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730565    2.909603   18.262382    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.526663    0.440660   19.207362    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405094    2.566913   19.028353    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875672    4.377461   10.124908    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680940    6.567528   10.076435    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378042    6.236999   10.793979    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010366    5.812477   11.616161    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.713997    5.491109   12.524423    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490563    5.098664   13.295798    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.208116    4.754209   14.134683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629180    6.579984   15.002491    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869861    4.385744   14.977605    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.389369    6.226734   15.821893    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118783    5.857304   16.582773    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801061    5.501677   17.595640    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477053    5.093521   18.276354    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.119606    4.786903   19.093260    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891460    6.977711   18.974796    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 08:20:43  -112.307983  -3.10
iter:   2 08:21:26  -114.709809  -2.76  -2.63
iter:   3 08:22:10  -112.262450  -3.17  -2.03
iter:   4 08:22:52  -112.207691  -4.01  -2.93
iter:   5 08:23:34  -112.204932c -4.74  -3.48
iter:   6 08:24:17  -112.205549c -5.42  -3.48
iter:   7 08:24:59  -112.204201c -5.23  -3.66
iter:   8 08:25:45  -112.204378c -5.89  -3.85
iter:   9 08:26:29  -112.205035c -6.07  -3.99
iter:  10 08:27:12  -112.204366c -6.26  -4.03c
iter:  11 08:27:57  -112.204657c -6.58  -4.17c
iter:  12 08:28:39  -112.204684c -6.69  -4.26c
iter:  13 08:29:24  -112.204343c -6.81  -4.33c
iter:  14 08:30:09  -112.204487c -7.27  -4.55c
iter:  15 08:30:52  -112.204363c -7.47c -4.61c

Converged after 15 iterations.

Dipole moment: (-1.155139, -2.160319, 0.199413) |e|*Ang

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

Kinetic:       -193.563163
Potential:      +27.436492
External:        +0.000000
XC:             +57.763127
Entropy (-ST):   -2.111013
Local:           -2.785312
--------------------------
Free energy:   -113.259869
Extrapolated:  -112.204363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40799    1.36214
  0   291     -0.38891    1.27654
  0   292     -0.36433    1.15967
  0   293     -0.33807    1.02977

  1   290     -0.40430    1.34600
  1   291     -0.37218    1.19768
  1   292     -0.35020    1.09018
  1   293     -0.31010    0.89036


Fermi level: -0.33212

No gap

Forces in eV/Ang:
  0 Pd    0.00519   -0.00856   -0.01257
  1 Pd   -0.00038   -0.00316    0.00441
  2 Pd   -0.00102   -0.01339   -0.00161
  3 Pd    0.01021    0.00464    0.01797
  4 Pd    0.01176   -0.00455    0.00483
  5 Pd    0.01966   -0.00701    0.00322
  6 Pd   -0.00567    0.00728    0.00134
  7 Pd   -0.00068   -0.00650   -0.01173
  8 Pd   -0.00838    0.01269    0.01032
  9 Au   -0.00746    0.02351    0.01668
 10 Pd    0.01388    0.00765   -0.00162
 11 Au   -0.00293    0.01335   -0.01227
 12 Pd   -0.01160   -0.00204    0.01100
 13 Pd    0.00085   -0.00649    0.00182
 14 Pd    0.00841    0.00580    0.01189
 15 Pd    0.01537    0.00028   -0.00903
 16 Pd    0.00578   -0.00144   -0.00734
 17 Pd    0.00710   -0.00150    0.00014
 18 Pd   -0.01402   -0.01108   -0.00157
 19 Au   -0.01093   -0.01298    0.01502
 20 Pd   -0.00985   -0.00159   -0.00497
 21 Pd   -0.00233    0.00296   -0.00321
 22 Au    0.00861   -0.00172   -0.02175
 23 Pd   -0.00342   -0.00642   -0.01300
 24 Pd   -0.00589   -0.00186    0.01217
 25 Pd   -0.00741    0.00181    0.01881
 26 Pd    0.01292   -0.00726   -0.00698
 27 Pd    0.02461    0.00826    0.00223
 28 Pd   -0.01946    0.00076    0.01451
 29 Au    0.00094    0.00328   -0.01992
 30 Pd   -0.00024   -0.00725    0.00182
 31 Pd    0.00148   -0.00739    0.00066
 32 Pd   -0.01269   -0.00094    0.01201
 33 Au    0.00352   -0.00314   -0.01507
 34 Pd   -0.01448    0.00535    0.01610
 35 Au   -0.00810    0.00456   -0.01301
 36 Pd   -0.01127    0.00404   -0.02140
 37 Au    0.00088   -0.00029   -0.00326
 38 Pd    0.00585    0.01633    0.01158

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.209    21.209   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.729    88.729   1.4% ||
Hamiltonian:                                13.209     0.112   0.0% |
 Atomic:                                     1.884     1.009   0.0% |
  XC Correction:                             0.875     0.875   0.0% |
 Calculate atomic Hamiltonians:              6.875     6.875   0.1% |
 Communicate:                                0.254     0.254   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.027     4.027   0.1% |
LCAO initialization:                        64.623     0.387   0.0% |
 LCAO eigensolver:                           4.719     0.003   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.270     0.270   0.0% |
  Orbital Layouts:                           0.337     0.337   0.0% |
  Potential matrix:                          4.016     4.016   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              58.387    58.387   0.9% |
 Set positions (LCAO WFS):                   1.129     0.242   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.591     0.591   0.0% |
  ST tci:                                    0.232     0.232   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.428     0.428   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                6039.155   156.139   2.5% ||
 Davidson:                                5082.429   958.100  15.3% |-----|
  Apply H:                                 550.651   537.376   8.6% |--|
   HMM T:                                   13.275    13.275   0.2% |
  Subspace diag:                           893.463     0.046   0.0% |
   calc_h_matrix:                          675.106   127.160   2.0% ||
    Apply H:                               547.945   534.060   8.5% |--|
     HMM T:                                 13.886    13.886   0.2% |
   diagonalize:                             20.831    20.831   0.3% |
   rotate_psi:                             197.480   197.480   3.2% ||
  calc. matrices:                         1870.854   785.692  12.6% |----|
   Apply H:                               1085.162  1059.063  16.9% |------|
    HMM T:                                  26.099    26.099   0.4% |
  diagonalize:                             455.274   455.274   7.3% |--|
  rotate_psi:                              354.087   354.087   5.7% |-|
 Density:                                  491.380     0.009   0.0% |
  Atomic density matrices:                   1.551     1.551   0.0% |
  Mix:                                     201.822   201.822   3.2% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          287.887   287.879   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              291.621     2.240   0.0% |
  Atomic:                                   36.114    16.677   0.3% |
   XC Correction:                           19.437    19.437   0.3% |
  Calculate atomic Hamiltonians:           158.289   158.289   2.5% ||
  Communicate:                               3.287     3.287   0.1% |
  Poisson:                                   1.104     1.104   0.0% |
  XC 3D grid:                               90.587    90.587   1.4% ||
 Orthonormalize:                            17.586     0.003   0.0% |
  calc_s_matrix:                             2.631     2.631   0.0% |
  inverse-cholesky:                          0.320     0.320   0.0% |
  projections:                               9.999     9.999   0.2% |
  rotate_psi_s:                              4.633     4.633   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.036    30.036   0.5% |
-------------------------------------------------------------------
Total:                                              6257.425 100.0%

Memory usage: 931.43 MiB
Date: Mon Mar 27 08:31:07 2023
