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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 07:19:33 2023
Arch:   x86_64
Pid:    513
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: 175.96 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                          
             Au     Pd      Au     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                APd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Au             Pd          
              Pd      Au    PPd                
        Au             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:21:41  -143.667325
iter:   2 07:22:35  -134.210443  -1.35  -1.21
iter:   3 07:23:31  -135.378602  -1.36  -1.27
iter:   4 07:24:25  -158.492820  -0.78  -1.29
iter:   5 07:25:21  -127.728111  -0.78  -1.29
iter:   6 07:26:16  -115.752416  -1.71  -1.73
iter:   7 07:27:09  -113.219717  -2.04  -1.82
iter:   8 07:28:05  -113.952938  -2.23  -1.85
iter:   9 07:28:59  -112.346047  -2.44  -1.86
iter:  10 07:29:54  -111.569715  -2.53  -1.98
iter:  11 07:30:49  -111.466791  -2.68  -2.05
iter:  12 07:31:44  -111.475766c -2.94  -2.17
iter:  13 07:32:39  -111.562777c -3.31  -2.23
iter:  14 07:33:34  -111.633672c -3.45  -2.27
iter:  15 07:34:29  -111.505468c -3.25  -2.29
iter:  16 07:35:23  -111.314101  -3.39  -2.34
iter:  17 07:36:18  -111.270521c -3.38  -2.63
iter:  18 07:37:12  -111.269744c -4.00  -2.89
iter:  19 07:38:07  -111.268569c -4.13  -2.94
iter:  20 07:39:02  -111.264536c -4.63  -3.03
iter:  21 07:39:56  -111.261196c -4.75  -3.11
iter:  22 07:40:52  -111.259553c -4.59  -3.20
iter:  23 07:41:46  -111.258762c -5.16  -3.41
iter:  24 07:42:41  -111.258381c -5.74  -3.57
iter:  25 07:43:35  -111.258474c -5.93  -3.66
iter:  26 07:44:29  -111.257819c -5.73  -3.66
iter:  27 07:45:25  -111.257672c -5.99  -3.85
iter:  28 07:46:19  -111.257887c -6.36  -3.95
iter:  29 07:47:14  -111.257703c -6.47  -3.94
iter:  30 07:48:09  -111.257843c -6.48  -4.13c
iter:  31 07:49:03  -111.257976c -6.69  -4.24c
iter:  32 07:49:59  -111.257857c -6.99  -4.11c
iter:  33 07:50:53  -111.257840c -7.17  -4.43c
iter:  34 07:51:49  -111.257868c -7.32  -4.58c
iter:  35 07:52:44  -111.257812c -7.62c -4.59c

Converged after 35 iterations.

Dipole moment: (-0.045248, 0.457481, -0.050909) |e|*Ang

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

Kinetic:       -176.002520
Potential:      +13.749879
External:        +0.000000
XC:             +54.887779
Entropy (-ST):   -2.128578
Local:           -2.828661
--------------------------
Free energy:   -112.322101
Extrapolated:  -111.257812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35977    1.43131
  0   291     -0.32913    1.29889
  0   292     -0.30757    1.19785
  0   293     -0.28125    1.06878

  1   290     -0.35108    1.39530
  1   291     -0.30411    1.18118
  1   292     -0.28996    1.11196
  1   293     -0.27560    1.04060


Fermi level: -0.26747

No gap

Forces in eV/Ang:
  0 Pd    0.29795    0.09510    0.61052
  1 Pd    0.08071   -0.01995    0.43113
  2 Pd   -0.02580   -0.01342   -0.05720
  3 Pd   -0.06945    0.20364   -0.23919
  4 Pd    0.03962   -0.15044   -0.19077
  5 Pd    0.17622    0.03901   -0.34293
  6 Pd   -0.34056    0.11346   -0.32274
  7 Pd   -0.21487    0.08484   -0.28634
  8 Au    0.25147   -0.02113   -0.35879
  9 Au   -0.29513   -0.06156    0.13669
 10 Pd    0.23496    0.04145   -0.03402
 11 Pd    0.15127   -0.11106    0.26290
 12 Pd   -0.18151    0.03502    0.07644
 13 Au   -0.01940    0.31983   -0.27861
 14 Pd   -0.15009   -0.36044    0.18006
 15 Au    0.36697    0.21307    0.06386
 16 Pd    0.04874   -0.03595   -0.01149
 17 Pd    0.13349   -0.14752    0.10815
 18 Pd    0.29586    0.30646    0.39855
 19 Pd   -0.10624   -0.18417    0.40771
 20 Pd   -0.05209   -0.14201   -0.03259
 21 Au   -0.18587   -0.05059    0.61430
 22 Pd   -0.00691   -0.05135    0.02036
 23 Pd    0.14562    0.01024   -0.20317
 24 Pd   -0.02071    0.01048    0.26763
 25 Pd   -0.21381   -0.03082   -0.09704
 26 Au    0.22216   -0.21261   -0.57296
 27 Pd   -0.06723   -0.16691   -0.38559
 28 Pd   -0.07981    0.00416   -0.30172
 29 Pd    0.22056   -0.05603    0.07431
 30 Pd   -0.27541   -0.15955   -0.15188
 31 Pd    0.17178    0.24772    0.10189
 32 Au   -0.17993   -0.15606   -0.04318
 33 Pd   -0.05447    0.12450   -0.08170
 34 Au   -0.15111   -0.01135    0.47925
 35 Pd    0.09812    0.25500    0.51028
 36 Pd    0.14604    0.08559    0.05002
 37 Pd   -0.17184   -0.05136   -0.33024
 38 Pd   -0.21806    0.00409   -0.46103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309442    0.009510   10.130066    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082551    2.196216   10.112127    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584819    4.028713   10.882519    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785622    1.852207   10.864320    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283609    3.648642   11.688387    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502438    1.469376   11.673171    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937840    3.308664   12.494415    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155576    1.107589   12.498055    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715130    2.928835   13.310036    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865638    0.726581   13.359584    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405728    2.568725   14.161737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602526    0.355262   14.191429    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056328    2.201714   14.992008    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277707    0.031983   14.956504    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777558    1.795799   15.821595    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.624096    4.051362   15.809976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489690    1.461880   16.621665    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292997    3.648934   16.633629    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206649    1.129751   17.481894    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961272    3.278900   17.482811    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889942    0.718536   18.258006    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671396    2.925890   18.322694    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586708    0.361233   19.082526    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396794    2.565604   19.060172    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867241    4.397471   10.095777    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.642763    6.591553   10.059310    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404448    6.207005   10.830943    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067757    5.845206   11.668905    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758747    5.495945   12.496517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506871    5.123557   13.353345    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149522    4.746836   14.149951    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681322    6.619407   14.994553    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851318    4.380817   14.980047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376784    6.240716   15.795419    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.059369    5.860762   16.670739    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776539    5.521029   17.493068    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499420    5.137719   18.266266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159879    4.757656   19.047466    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950089    6.961412   19.034386    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:54:06  -120.574421  -1.27
iter:   2 07:55:03  -139.821954  -1.19  -1.75
iter:   3 07:55:59  -118.704454  -1.53  -1.52
iter:   4 07:56:55  -113.168528  -2.27  -1.84
iter:   5 07:57:50  -112.187733  -2.58  -2.16
iter:   6 07:58:47  -111.798664  -3.38  -2.27
iter:   7 07:59:42  -111.839962  -3.04  -2.47
iter:   8 08:00:39  -111.618815c -3.68  -2.40
iter:   9 08:01:34  -111.610033c -3.37  -2.71
iter:  10 08:02:30  -111.583259c -4.04  -2.79
iter:  11 08:03:27  -111.580399c -4.59  -2.97
iter:  12 08:04:21  -111.585777c -4.74  -3.03
iter:  13 08:05:18  -111.582088c -4.47  -3.02
iter:  14 08:06:14  -111.580831c -4.78  -3.15
iter:  15 08:07:10  -111.576991c -4.97  -3.17
iter:  16 08:08:06  -111.576633c -5.09  -3.46
iter:  17 08:09:02  -111.576552c -5.13  -3.60
iter:  18 08:09:58  -111.576626c -5.45  -3.69
iter:  19 08:10:54  -111.575968c -5.91  -3.63
iter:  20 08:11:50  -111.576088c -6.45  -3.89
iter:  21 08:12:47  -111.575728c -6.13  -3.88
iter:  22 08:13:43  -111.575729c -6.23  -3.99
iter:  23 08:14:38  -111.575745c -6.56  -4.14c
iter:  24 08:15:33  -111.575886c -6.55  -4.23c
iter:  25 08:16:29  -111.575864c -7.05  -4.34c
iter:  26 08:17:24  -111.575841c -7.16  -4.30c
iter:  27 08:18:20  -111.575900c -7.13  -4.53c
iter:  28 08:19:15  -111.575854c -7.32  -4.57c
iter:  29 08:20:10  -111.575845c -7.74c -4.68c

Converged after 29 iterations.

Dipole moment: (-1.118476, -1.495477, 0.178606) |e|*Ang

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

Kinetic:       -182.433861
Potential:      +19.172503
External:        +0.000000
XC:             +55.601137
Entropy (-ST):   -2.125995
Local:           -2.852626
--------------------------
Free energy:   -112.638842
Extrapolated:  -111.575845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37031    1.43228
  0   291     -0.34490    1.32357
  0   292     -0.31244    1.17162
  0   293     -0.28923    1.05724

  1   290     -0.36251    1.40005
  1   291     -0.31073    1.16330
  1   292     -0.28872    1.05470
  1   293     -0.27746    0.99842


Fermi level: -0.27777

No gap

Forces in eV/Ang:
  0 Pd    0.15526    0.03232    0.21512
  1 Pd    0.05968   -0.00434    0.10064
  2 Pd    0.06859    0.06127   -0.11710
  3 Pd   -0.01260   -0.02502   -0.05941
  4 Pd   -0.11321   -0.01511   -0.21320
  5 Pd   -0.03638   -0.02018   -0.20290
  6 Pd   -0.05097    0.00972    0.06417
  7 Pd   -0.06886    0.03982    0.04088
  8 Au   -0.01185   -0.10162    0.03072
  9 Au    0.05746    0.01206   -0.15685
 10 Pd   -0.00880    0.03831   -0.06290
 11 Pd   -0.03294   -0.00349   -0.13398
 12 Pd   -0.01683    0.06480    0.02582
 13 Au    0.07082   -0.15953    0.08242
 14 Pd    0.08279    0.16797    0.05645
 15 Au   -0.15393   -0.06407    0.11769
 16 Pd   -0.00244    0.05009    0.05605
 17 Pd    0.06678   -0.04697   -0.04700
 18 Pd    0.11804    0.03240    0.14715
 19 Pd    0.10302   -0.01401    0.24144
 20 Pd    0.03455   -0.08211    0.12744
 21 Au   -0.05819    0.04603    0.23446
 22 Pd   -0.11576    0.07314    0.04892
 23 Pd    0.01248    0.01997   -0.10056
 24 Pd    0.00484   -0.03046    0.02126
 25 Pd    0.08328   -0.02024   -0.04223
 26 Au   -0.00526    0.03458   -0.26052
 27 Pd   -0.17182   -0.06725   -0.12790
 28 Pd   -0.05410   -0.01124    0.03179
 29 Pd    0.05705    0.06590   -0.16329
 30 Pd    0.03974    0.04983    0.02061
 31 Pd   -0.19184   -0.10225    0.06247
 32 Au    0.03040    0.03222    0.06847
 33 Pd    0.11393    0.02046    0.03148
 34 Au    0.12764   -0.03723   -0.29775
 35 Pd    0.06734   -0.02669    0.19108
 36 Pd    0.02115    0.00097    0.05099
 37 Pd   -0.14649   -0.09435   -0.00168
 38 Pd   -0.11975    0.07197   -0.10225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333533    0.015276   10.167934    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091042    2.195279   10.133148    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591886    4.035244   10.868155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782639    1.854041   10.852259    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271878    3.643539   11.660268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502381    1.468011   11.642744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924418    3.312326   12.494245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143013    1.113959   12.496112    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719520    2.917017   13.305314    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865345    0.726528   13.345189    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410083    2.573940   14.153947    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602287    0.352350   14.182452    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050327    2.209738   14.996625    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285168    0.021449   14.959371    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783386    1.806351   15.831983    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.615257    4.049053   15.824557    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490524    1.466652   16.627658    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303480    3.640343   16.630842    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226539    1.140327   17.507365    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970354    3.273154   17.519010    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892613    0.706150   18.271484    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.660682    2.929876   18.362807    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573636    0.368228   19.088447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401494    2.568064   19.044338    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867311    4.394311   10.104227    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647198    6.588594   10.052394    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.408907    6.206034   10.788862    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.047059    5.833912   11.645876    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750898    5.494785   12.493210    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518246    5.129637   13.336815    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147700    4.748773   14.148800    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663819    6.613625   15.003838    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850623    4.380867   14.986705    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388258    6.245827   15.797076    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.070178    5.856350   16.648405    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786281    5.523844   17.525977    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505097    5.139771   18.273091    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139632    4.745962   19.039777    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.931775    6.969535   19.012506    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:21:34  -114.251847  -1.84
iter:   2 08:22:29  -120.688996  -1.76  -2.01
iter:   3 08:23:24  -114.231265  -2.10  -1.81
iter:   4 08:24:19  -111.928475  -2.87  -2.06
iter:   5 08:25:15  -111.755776  -3.26  -2.55
iter:   6 08:26:10  -111.695347c -3.90  -2.66
iter:   7 08:27:07  -111.686046c -4.14  -2.93
iter:   8 08:28:02  -111.683574c -4.40  -3.04
iter:   9 08:28:57  -111.681743c -4.57  -3.11
iter:  10 08:29:54  -111.679470c -5.07  -3.18
iter:  11 08:30:49  -111.680391c -5.38  -3.29
iter:  12 08:31:46  -111.677927c -5.09  -3.32
iter:  13 08:32:42  -111.677424c -5.24  -3.46
iter:  14 08:33:38  -111.677520c -5.76  -3.67
iter:  15 08:34:35  -111.677130c -6.04  -3.75
iter:  16 08:35:31  -111.677482c -5.84  -3.85
iter:  17 08:36:29  -111.677948c -5.95  -3.84
iter:  18 08:37:25  -111.677148c -6.37  -3.79
iter:  19 08:38:21  -111.677192c -6.66  -4.18c
iter:  20 08:39:17  -111.677166c -6.79  -4.28c
iter:  21 08:40:13  -111.677117c -6.92  -4.40c
iter:  22 08:41:08  -111.677174c -7.42c -4.49c

Converged after 22 iterations.

Dipole moment: (-0.756101, -1.695687, 0.202531) |e|*Ang

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

Kinetic:       -185.955820
Potential:      +22.001876
External:        +0.000000
XC:             +56.173293
Entropy (-ST):   -2.111709
Local:           -2.840668
--------------------------
Free energy:   -112.733029
Extrapolated:  -111.677174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37731    1.42371
  0   291     -0.35462    1.32635
  0   292     -0.31936    1.16107
  0   293     -0.29690    1.05012

  1   290     -0.37107    1.39779
  1   291     -0.31735    1.15124
  1   292     -0.29187    1.02503
  1   293     -0.28086    0.96998


Fermi level: -0.28687

No gap

Forces in eV/Ang:
  0 Pd    0.08112   -0.01479   -0.00361
  1 Pd    0.04407   -0.00128   -0.01182
  2 Pd    0.00343    0.02713   -0.05590
  3 Pd    0.03481   -0.00980   -0.01417
  4 Pd   -0.09201    0.01820   -0.13300
  5 Pd   -0.09296    0.00752   -0.10905
  6 Pd    0.01818    0.00839    0.13972
  7 Pd    0.00122    0.00590    0.20839
  8 Au   -0.01095    0.01547    0.01193
  9 Au    0.01859    0.00443   -0.02686
 10 Pd   -0.07291   -0.00195   -0.03026
 11 Pd    0.01019    0.02507   -0.12841
 12 Pd    0.07337   -0.02861    0.02768
 13 Au   -0.02562   -0.01194    0.00433
 14 Pd   -0.00537    0.05261    0.03368
 15 Au   -0.04761   -0.00913    0.03753
 16 Pd    0.01600    0.01987    0.01100
 17 Pd    0.00259    0.02164   -0.08174
 18 Pd    0.05769   -0.02547    0.02960
 19 Pd    0.08446    0.05569    0.13379
 20 Pd    0.06161   -0.03526    0.07822
 21 Au    0.00405    0.04105    0.14797
 22 Pd   -0.02165    0.00277   -0.00310
 23 Pd   -0.05176    0.01305   -0.02815
 24 Pd    0.02591   -0.02772   -0.01021
 25 Pd    0.11099   -0.02555   -0.00098
 26 Au   -0.04077    0.06060   -0.18132
 27 Pd   -0.11741   -0.03254    0.01536
 28 Pd   -0.00782   -0.01950    0.03439
 29 Pd   -0.04943    0.02945   -0.07162
 30 Pd    0.02630    0.03454   -0.04718
 31 Pd    0.00478   -0.02938    0.00799
 32 Au    0.07492   -0.06246    0.05948
 33 Pd   -0.00590   -0.03061   -0.00147
 34 Au    0.06129   -0.01581   -0.08011
 35 Pd    0.00603   -0.05978    0.11922
 36 Pd   -0.01336   -0.03426    0.01207
 37 Pd   -0.04084    0.00728   -0.03331
 38 Pd   -0.12867    0.02397   -0.03134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359994    0.016538   10.190769    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102482    2.194434   10.145516    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594918    4.041962   10.852809    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785996    1.855970   10.841970    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253197    3.642337   11.625451    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490072    1.469172   11.608732    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917319    3.316643   12.511864    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135275    1.118585   12.524334    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.722935    2.914428   13.300477    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.864192    0.726378   13.337013    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403495    2.576283   14.145593    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605830    0.353640   14.162138    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057046    2.208920   15.003868    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283864    0.019636   14.957461    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782861    1.814037   15.843882    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.609135    4.049550   15.837185    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494037    1.471217   16.631644    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309889    3.638323   16.618291    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247593    1.144675   17.527609    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985885    3.277152   17.560109    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902698    0.693712   18.288786    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654522    2.937267   18.410487    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564884    0.370782   19.090609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397177    2.571246   19.030816    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871145    4.388813   10.109606    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663601    6.582965   10.048160    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.407255    6.212340   10.735690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019340    5.822007   11.633872    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745443    5.491302   12.493249    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517983    5.135967   13.319889    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147415    4.752850   14.138860    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659855    6.610001   15.010193    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859737    4.368945   14.998175    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391202    6.244726   15.796411    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.082147    5.851934   16.633252    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792460    5.518976   17.564838    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507231    5.136344   18.278406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122758    4.741726   19.027002    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.901210    6.976629   18.992588    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:42:31  -113.293572  -1.88
iter:   2 08:43:27  -113.863968  -2.09  -2.10
iter:   3 08:44:23  -114.265049  -2.44  -2.13
iter:   4 08:45:20  -111.821661  -3.02  -2.03
iter:   5 08:46:15  -111.763346  -3.82  -2.71
iter:   6 08:47:11  -111.755193c -3.94  -2.90
iter:   7 08:48:07  -111.749561c -4.12  -2.95
iter:   8 08:49:02  -111.741934c -4.36  -3.04
iter:   9 08:49:58  -111.740991c -4.85  -3.21
iter:  10 08:50:54  -111.751733c -4.97  -3.29
iter:  11 08:51:50  -111.739504c -4.91  -3.10
iter:  12 08:52:46  -111.739012c -5.26  -3.49
iter:  13 08:53:41  -111.738901c -5.64  -3.72
iter:  14 08:54:36  -111.738710c -5.84  -3.81
iter:  15 08:55:31  -111.738964c -5.79  -3.91
iter:  16 08:56:26  -111.738546c -6.23  -4.01c
iter:  17 08:57:22  -111.738941c -6.35  -4.12c
iter:  18 08:58:18  -111.738640c -6.74  -3.95
iter:  19 08:59:14  -111.738616c -6.91  -4.21c
iter:  20 09:00:09  -111.738617c -6.78  -4.28c
iter:  21 09:01:06  -111.738649c -7.14  -4.39c
iter:  22 09:02:01  -111.738612c -7.17  -4.50c
iter:  23 09:02:58  -111.738753c -7.26  -4.59c
iter:  24 09:03:54  -111.738656c -7.60c -4.54c

Converged after 24 iterations.

Dipole moment: (-1.022857, -2.090819, 0.250110) |e|*Ang

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

Kinetic:       -190.336280
Potential:      +25.620010
External:        +0.000000
XC:             +56.853506
Entropy (-ST):   -2.093640
Local:           -2.829072
--------------------------
Free energy:   -112.785476
Extrapolated:  -111.738656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38864    1.41780
  0   291     -0.36828    1.33037
  0   292     -0.33119    1.15648
  0   293     -0.30825    1.04303

  1   290     -0.38116    1.38648
  1   291     -0.33039    1.15259
  1   292     -0.30230    1.01335
  1   293     -0.29086    0.95615


Fermi level: -0.29963

No gap

Forces in eV/Ang:
  0 Pd    0.03656   -0.02284   -0.03755
  1 Pd    0.01449   -0.01638    0.00740
  2 Pd   -0.02420    0.00487   -0.03413
  3 Pd    0.02136    0.01547    0.00494
  4 Pd   -0.02243   -0.00023   -0.03653
  5 Pd   -0.01328   -0.00492   -0.03531
  6 Pd    0.02143   -0.00515    0.05332
  7 Pd    0.00372    0.00465    0.04586
  8 Au   -0.02299    0.04838    0.00916
  9 Au    0.05050   -0.00621    0.03387
 10 Pd   -0.04626    0.03300   -0.00859
 11 Pd   -0.04419    0.02575   -0.06493
 12 Pd    0.03305   -0.03190    0.07250
 13 Au   -0.02373   -0.01538    0.05044
 14 Pd    0.02641   -0.04685    0.04495
 15 Au    0.00858   -0.01777   -0.00129
 16 Pd   -0.02392   -0.01601   -0.02517
 17 Pd    0.01206    0.01788   -0.07356
 18 Pd    0.01677   -0.02691   -0.05425
 19 Pd    0.02006    0.04440    0.03646
 20 Pd    0.04104    0.02165    0.02819
 21 Au    0.03687   -0.00225    0.04808
 22 Pd    0.00789   -0.02556   -0.04487
 23 Pd   -0.04981    0.00871    0.01795
 24 Pd    0.00387   -0.00307   -0.00621
 25 Pd    0.03532    0.00900    0.01479
 26 Au   -0.02025    0.01914   -0.07398
 27 Pd   -0.01589    0.00831    0.02290
 28 Pd   -0.01124    0.00384    0.03550
 29 Pd   -0.03495    0.02247   -0.03067
 30 Pd   -0.00835   -0.00627   -0.03521
 31 Pd    0.04318   -0.01612    0.00260
 32 Au    0.03704    0.01527    0.04762
 33 Pd   -0.00638   -0.01276   -0.05897
 34 Au    0.00860   -0.00761   -0.03049
 35 Pd   -0.03071   -0.02630    0.03170
 36 Pd   -0.03749   -0.03848    0.00416
 37 Pd    0.02773    0.04655   -0.01594
 38 Pd   -0.07046    0.00009    0.06208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373941    0.014684   10.196520    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107985    2.191912   10.152620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593144    4.044774   10.843193    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788994    1.859101   10.838496    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245018    3.641086   11.609539    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486189    1.468658   11.592522    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916298    3.317539   12.521822    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132140    1.121137   12.535284    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.721657    2.918813   13.299346    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.870032    0.725379   13.338344    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397051    2.581921   14.141691    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600936    0.356729   14.148786    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061656    2.205595   15.015772    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281343    0.016560   14.963579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786705    1.809897   15.854006    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.608709    4.047441   15.841563    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491761    1.470532   16.629827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314423    3.638886   16.605809    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.257264    1.143972   17.528562    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992629    3.282757   17.578780    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910444    0.692204   18.297695    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.656434    2.938856   18.432986    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562487    0.368666   19.085850    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390568    2.573388   19.028023    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872399    4.386913   10.111521    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671733    6.582587   10.048188    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405268    6.215585   10.708461    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008834    5.818911   11.630731    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741664    5.490974   12.496926    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515193    5.140903   13.310424    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145413    4.752736   14.131676    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662958    6.606912   15.013229    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866046    4.368250   15.007609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392294    6.243722   15.788433    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086766    5.849438   16.624301    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791060    5.515392   17.582223    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503694    5.130959   18.281015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120099    4.745485   19.020599    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.882817    6.979119   18.993072    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 09:05:17  -112.000128  -2.53
iter:   2 09:06:14  -112.281850  -2.86  -2.51
iter:   3 09:07:10  -112.405966  -3.10  -2.37
iter:   4 09:08:07  -111.768596  -3.64  -2.30
iter:   5 09:09:02  -111.760736  -4.52  -3.09
iter:   6 09:09:59  -111.758666c -4.66  -3.25
iter:   7 09:10:55  -111.756536c -4.76  -3.35
iter:   8 09:11:51  -111.756746c -5.29  -3.49
iter:   9 09:12:46  -111.755880c -5.44  -3.57
iter:  10 09:13:41  -111.756090c -5.52  -3.75
iter:  11 09:14:38  -111.756693c -5.85  -3.78
iter:  12 09:15:33  -111.755679c -6.18  -3.67
iter:  13 09:16:30  -111.755702c -6.38  -4.05c
iter:  14 09:17:26  -111.755574c -6.45  -4.17c
iter:  15 09:18:21  -111.755670c -6.57  -4.31c
iter:  16 09:19:17  -111.755612c -7.04  -4.38c
iter:  17 09:20:13  -111.755627c -7.14  -4.42c
iter:  18 09:21:09  -111.755624c -7.32  -4.16c
iter:  19 09:22:04  -111.755596c -7.35  -4.49c
iter:  20 09:23:00  -111.755626c -7.62c -4.60c

Converged after 20 iterations.

Dipole moment: (-1.001333, -2.026561, 0.243152) |e|*Ang

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

Kinetic:       -191.988437
Potential:      +26.956696
External:        +0.000000
XC:             +57.142983
Entropy (-ST):   -2.084926
Local:           -2.824405
--------------------------
Free energy:   -112.798089
Extrapolated:  -111.755626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39336    1.41404
  0   291     -0.37522    1.33620
  0   292     -0.33608    1.15286
  0   293     -0.31294    1.03836

  1   290     -0.38595    1.38286
  1   291     -0.33643    1.15459
  1   292     -0.30732    1.01029
  1   293     -0.29652    0.95630


Fermi level: -0.30526

No gap

Forces in eV/Ang:
  0 Pd    0.00564   -0.01904   -0.02919
  1 Pd    0.00451   -0.01017    0.01453
  2 Pd   -0.02590   -0.00569   -0.00358
  3 Pd    0.00513    0.02182    0.02232
  4 Pd    0.00991   -0.00337    0.00753
  5 Pd    0.01674    0.00415    0.00748
  6 Pd    0.01028   -0.01615    0.01722
  7 Pd    0.01120   -0.00088    0.01569
  8 Au   -0.01703    0.03907   -0.00516
  9 Au   -0.00294    0.01872    0.01773
 10 Pd   -0.00239   -0.01121   -0.01499
 11 Pd    0.00690    0.01773   -0.03744
 12 Pd    0.02610   -0.01969    0.01884
 13 Au   -0.02666    0.02699   -0.00743
 14 Pd    0.00566   -0.00873    0.02533
 15 Au    0.01481   -0.00719    0.00442
 16 Pd   -0.00108   -0.00748   -0.01940
 17 Pd   -0.00956    0.00455    0.01186
 18 Pd   -0.03010   -0.01780   -0.01161
 19 Pd   -0.00389    0.01149   -0.00176
 20 Pd   -0.00058    0.00798    0.00215
 21 Au    0.01459   -0.00470   -0.00107
 22 Pd    0.00779   -0.04219   -0.05079
 23 Pd    0.01155    0.00078   -0.00610
 24 Pd   -0.00843    0.01102    0.01085
 25 Pd   -0.01030    0.02152    0.03471
 26 Au    0.00768   -0.01047   -0.01975
 27 Pd    0.02918    0.02269    0.01999
 28 Pd   -0.01181    0.02958    0.00733
 29 Pd   -0.01709   -0.01235   -0.02570
 30 Pd   -0.00065   -0.01801   -0.03499
 31 Pd    0.03226   -0.01385    0.01366
 32 Au    0.01090   -0.01499    0.02923
 33 Pd   -0.00586   -0.03518   -0.02672
 34 Au   -0.01609    0.01125    0.03519
 35 Pd   -0.02435    0.01633   -0.00046
 36 Pd   -0.01305   -0.01189   -0.02063
 37 Pd    0.01735    0.02719   -0.01973
 38 Pd   -0.01541   -0.00125    0.03536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377123    0.012239   10.194418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109498    2.190301   10.155548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590135    4.044790   10.840842    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790030    1.861891   10.840505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244504    3.640514   11.607345    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487392    1.468903   11.590393    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917391    3.315733   12.525724    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132818    1.121541   12.538844    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719197    2.923660   13.299005    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.871201    0.727457   13.339941    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395584    2.581744   14.139150    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600547    0.359341   14.141701    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065372    2.203048   15.019990    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278206    0.018198   14.964407    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788538    1.809035   15.858654    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.609498    4.045794   15.843135    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491124    1.469724   16.627471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314246    3.639407   16.604920    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255497    1.141690   17.527480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993634    3.285034   17.582015    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911749    0.692784   18.299820    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658399    2.938705   18.436695    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562573    0.363766   19.079340    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390789    2.573887   19.026720    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871610    4.387800   10.112952    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672195    6.585029   10.052127    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405677    6.215122   10.701472    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010083    5.820981   11.632317    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739524    5.494336   12.498750    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512883    5.140582   13.305281    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145342    4.750897   14.126755    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666269    6.604199   15.015461    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868493    4.366881   15.012780    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392341    6.239538   15.784156    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086204    5.850204   16.625340    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788156    5.516455   17.585119    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501540    5.128657   18.279215    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121345    4.748938   19.017626    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877928    6.979625   18.997393    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 09:24:22  -111.764082  -3.40
iter:   2 09:25:18  -111.762758  -4.29  -3.36
iter:   3 09:26:03  -111.772834c -4.68  -3.35
iter:   4 09:26:57  -111.761110c -5.02  -3.10
iter:   5 09:27:55  -111.759942c -5.53  -3.60
iter:   6 09:28:50  -111.759855c -5.64  -3.75
iter:   7 09:29:47  -111.759746c -5.68  -3.90
iter:   8 09:30:42  -111.759661c -6.21  -4.12c
iter:   9 09:31:37  -111.759621c -6.34  -4.22c
iter:  10 09:32:32  -111.759628c -6.49  -4.37c
iter:  11 09:33:28  -111.759530c -6.96  -4.28c
iter:  12 09:34:24  -111.759625c -7.17  -4.48c
iter:  13 09:35:19  -111.759560c -7.30  -4.65c
iter:  14 09:36:14  -111.759589c -7.43c -4.81c

Converged after 14 iterations.

Dipole moment: (-0.992751, -2.017783, 0.242547) |e|*Ang

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

Kinetic:       -191.956250
Potential:      +26.925592
External:        +0.000000
XC:             +57.140069
Entropy (-ST):   -2.084514
Local:           -2.826743
--------------------------
Free energy:   -112.801845
Extrapolated:  -111.759589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39403    1.41409
  0   291     -0.37620    1.33760
  0   292     -0.33661    1.15227
  0   293     -0.31342    1.03751

  1   290     -0.38636    1.38182
  1   291     -0.33713    1.15480
  1   292     -0.30783    1.00957
  1   293     -0.29780    0.95942


Fermi level: -0.30592

No gap

Forces in eV/Ang:
  0 Pd   -0.00256   -0.00712   -0.01251
  1 Pd    0.00091   -0.00219    0.00875
  2 Pd   -0.00973    0.00062   -0.00982
  3 Pd    0.00814    0.00887    0.00788
  4 Pd    0.00903    0.00304   -0.00612
  5 Pd    0.00953    0.00702   -0.00329
  6 Pd    0.00348    0.00483    0.00562
  7 Pd    0.00214    0.00257   -0.00590
  8 Au    0.00035    0.02074    0.00048
  9 Au    0.00521    0.00414    0.02087
 10 Pd    0.00190    0.00354   -0.00810
 11 Pd   -0.00669    0.00587   -0.01838
 12 Pd    0.00467   -0.00667    0.01995
 13 Au   -0.00486    0.00269    0.00592
 14 Pd    0.00781   -0.01566    0.01708
 15 Au    0.01009   -0.00887   -0.00577
 16 Pd   -0.00539   -0.00717   -0.01312
 17 Pd    0.00596   -0.00467   -0.00107
 18 Pd   -0.01542   -0.00946    0.00056
 19 Pd   -0.00407   -0.00350    0.00652
 20 Pd   -0.00599    0.00177    0.00278
 21 Au    0.00094   -0.00593    0.00039
 22 Pd   -0.00665   -0.01317   -0.03363
 23 Pd    0.01056   -0.00204   -0.00247
 24 Pd   -0.00771    0.00425    0.01188
 25 Pd   -0.00025    0.00985    0.02243
 26 Au    0.01262   -0.01145   -0.01152
 27 Pd    0.01534    0.00874    0.00046
 28 Pd   -0.00810    0.01521    0.01324
 29 Pd   -0.00180   -0.00257   -0.02071
 30 Pd    0.00181   -0.00838   -0.00642
 31 Pd    0.01004   -0.00511    0.00842
 32 Au   -0.01477    0.00657    0.01452
 33 Pd    0.00393   -0.01745   -0.03526
 34 Au   -0.00574    0.00103    0.00228
 35 Pd   -0.01356    0.01161    0.01017
 36 Pd   -0.00909    0.00005   -0.00472
 37 Pd    0.00315    0.00950   -0.00075
 38 Pd   -0.00393    0.00217    0.02439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380074    0.009971   10.192468    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110901    2.188806   10.158264    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587343    4.044805   10.838662    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790991    1.864480   10.842368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244027    3.639984   11.605311    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488507    1.469129   11.588418    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918405    3.314059   12.529344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133447    1.121915   12.542146    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716916    2.928155   13.298688    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872285    0.729384   13.341421    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394223    2.581580   14.136793    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600186    0.361764   14.135130    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068818    2.200686   15.023901    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275296    0.019718   14.965174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790238    1.808235   15.862965    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610230    4.044266   15.844593    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490534    1.468974   16.625286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314081    3.639891   16.604095    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253858    1.139574   17.526477    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994566    3.287147   17.585015    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912960    0.693322   18.301791    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.660222    2.938565   18.440136    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562653    0.359221   19.073301    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390995    2.574349   19.025511    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870879    4.388622   10.114280    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672622    6.587295   10.055780    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.406057    6.214692   10.694991    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011241    5.822901   11.633788    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737540    5.497454   12.500442    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510741    5.140285   13.300511    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145277    4.749191   14.122192    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669340    6.601683   15.017531    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.870764    4.365610   15.017576    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392384    6.235658   15.780189    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.085683    5.850914   16.626305    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785462    5.517442   17.587805    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499543    5.126522   18.277546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122502    4.752140   19.014869    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.873393    6.980094   19.001401    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 09:37:36  -111.764674  -3.46
iter:   2 09:38:32  -111.761104  -4.35  -3.41
iter:   3 09:39:28  -111.762508c -4.86  -3.54
iter:   4 09:40:23  -111.765843c -5.15  -3.59
iter:   5 09:41:19  -111.761217c -5.48  -3.34
iter:   6 09:42:15  -111.761192c -5.75  -3.79
iter:   7 09:43:11  -111.761101c -5.74  -3.92
iter:   8 09:44:06  -111.761015c -6.23  -4.15c
iter:   9 09:45:02  -111.761019c -6.46  -4.25c
iter:  10 09:45:57  -111.760891c -6.58  -4.39c
iter:  11 09:46:52  -111.760932c -6.88  -4.44c
iter:  12 09:47:48  -111.760981c -7.15  -4.31c
iter:  13 09:48:43  -111.760935c -7.38  -4.62c
iter:  14 09:49:40  -111.760955c -7.46c -4.78c

Converged after 14 iterations.

Dipole moment: (-0.984436, -2.006804, 0.241557) |e|*Ang

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

Kinetic:       -191.900609
Potential:      +26.874006
External:        +0.000000
XC:             +57.133900
Entropy (-ST):   -2.084045
Local:           -2.826229
--------------------------
Free energy:   -112.802978
Extrapolated:  -111.760955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39445    1.41429
  0   291     -0.37681    1.33869
  0   292     -0.33693    1.15200
  0   293     -0.31359    1.03650

  1   290     -0.38650    1.38082
  1   291     -0.33761    1.15531
  1   292     -0.30809    1.00900
  1   293     -0.29865    0.96181


Fermi level: -0.30629

No gap

Forces in eV/Ang:
  0 Pd   -0.01035    0.00366    0.00519
  1 Pd   -0.00310    0.00465    0.00647
  2 Pd    0.00492    0.00669   -0.00638
  3 Pd    0.00643   -0.00300    0.00203
  4 Pd    0.01311    0.00950   -0.00779
  5 Pd    0.00655    0.00879   -0.00365
  6 Pd   -0.00506    0.02251   -0.00701
  7 Pd   -0.00485    0.00524   -0.02615
  8 Au    0.01576    0.00358    0.00702
  9 Au    0.01025   -0.00793    0.02504
 10 Pd    0.00931    0.01369   -0.00038
 11 Pd   -0.01492   -0.00667    0.00226
 12 Pd   -0.01555    0.00534    0.01544
 13 Au    0.01496   -0.01741    0.01474
 14 Pd    0.00681   -0.01930    0.00447
 15 Au    0.00652   -0.01045   -0.01564
 16 Pd   -0.00597   -0.00358   -0.00776
 17 Pd    0.01633   -0.01594   -0.00792
 18 Pd   -0.00446    0.00031    0.01171
 19 Pd   -0.00892   -0.02197    0.00575
 20 Pd   -0.01564   -0.00450   -0.00529
 21 Au   -0.01063   -0.00816   -0.00420
 22 Pd   -0.01747    0.01238   -0.01933
 23 Pd    0.01543   -0.00610   -0.00254
 24 Pd   -0.01064    0.00171    0.01536
 25 Pd    0.00143    0.00197    0.01584
 26 Au    0.01803   -0.01259    0.00363
 27 Pd    0.00746   -0.00199   -0.01347
 28 Pd   -0.00503    0.00517    0.01751
 29 Pd    0.01390    0.00436   -0.01136
 30 Pd    0.00419   -0.00177    0.01726
 31 Pd   -0.01113    0.00358    0.00211
 32 Au   -0.03768    0.02535    0.00095
 33 Pd    0.01051   -0.00318   -0.04019
 34 Au    0.00440   -0.00857   -0.02713
 35 Pd   -0.00183    0.01087    0.01157
 36 Pd   -0.00283    0.01100    0.00228
 37 Pd   -0.01080   -0.00987    0.01632
 38 Pd    0.01087    0.00684    0.01293

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.082    21.082   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.055   118.055   1.3% ||
Hamiltonian:                                17.598     0.088   0.0% |
 Atomic:                                     2.803     1.480   0.0% |
  XC Correction:                             1.323     1.323   0.0% |
 Calculate atomic Hamiltonians:              8.988     8.988   0.1% |
 Communicate:                                0.027     0.027   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 5.627     5.627   0.1% |
LCAO initialization:                        62.080     0.413   0.0% |
 LCAO eigensolver:                           5.126     0.001   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.292     0.292   0.0% |
  Orbital Layouts:                           0.293     0.293   0.0% |
  Potential matrix:                          4.422     4.422   0.0% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              55.115    55.115   0.6% |
 Set positions (LCAO WFS):                   1.426     0.326   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.677     0.677   0.0% |
  ST tci:                                    0.324     0.324   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.424     0.424   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                8759.759    89.198   1.0% |
 Davidson:                                7691.662  1620.792  18.0% |------|
  Apply H:                                 622.870   612.207   6.8% |--|
   HMM T:                                   10.663    10.663   0.1% |
  Subspace diag:                          1265.714     0.048   0.0% |
   calc_h_matrix:                          873.800   244.251   2.7% ||
    Apply H:                               629.549   618.480   6.9% |--|
     HMM T:                                 11.069    11.069   0.1% |
   diagonalize:                             20.935    20.935   0.2% |
   rotate_psi:                             370.932   370.932   4.1% |-|
  calc. matrices:                         2758.395  1517.076  16.8% |------|
   Apply H:                               1241.319  1220.020  13.5% |----|
    HMM T:                                  21.299    21.299   0.2% |
  diagonalize:                             694.842   694.842   7.7% |--|
  rotate_psi:                              729.049   729.049   8.1% |--|
 Density:                                  562.497     0.009   0.0% |
  Atomic density matrices:                   1.892     1.892   0.0% |
  Mix:                                     229.096   229.096   2.5% ||
  Multipole moments:                         0.169     0.169   0.0% |
  Pseudo density:                          331.331   331.322   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              384.942     1.999   0.0% |
  Atomic:                                   58.049    27.771   0.3% |
   XC Correction:                           30.278    30.278   0.3% |
  Calculate atomic Hamiltonians:           197.795   197.795   2.2% ||
  Communicate:                               1.195     1.195   0.0% |
  Poisson:                                   1.356     1.356   0.0% |
  XC 3D grid:                              124.549   124.549   1.4% ||
 Orthonormalize:                            31.460     0.004   0.0% |
  calc_s_matrix:                             5.519     5.519   0.1% |
  inverse-cholesky:                          0.426     0.426   0.0% |
  projections:                              17.055    17.055   0.2% |
  rotate_psi_s:                              8.456     8.456   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.226    44.226   0.5% |
-------------------------------------------------------------------
Total:                                              9023.258 100.0%

Memory usage: 961.16 MiB
Date: Mon Mar 27 09:49:56 2023
