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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 06:25:12 2023
Arch:   x86_64
Pid:    84142
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 ...

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

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

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: 173.54 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:26:43  -145.075220
iter:   2 06:27:18  -135.188002  -1.31  -1.20
iter:   3 06:27:50  -133.811009  -1.47  -1.27
iter:   4 06:28:23  -162.813169  -0.83  -1.29
iter:   5 06:28:57  -126.746636  -0.79  -1.26
iter:   6 06:29:30  -116.389969  -1.69  -1.70
iter:   7 06:30:04  -113.841566  -2.17  -1.79
iter:   8 06:30:38  -113.032807  -1.92  -1.86
iter:   9 06:31:12  -113.146443  -2.38  -1.94
iter:  10 06:31:45  -112.190959  -2.95  -1.99
iter:  11 06:32:20  -112.031181  -3.10  -2.10
iter:  12 06:32:53  -112.055646c -2.88  -2.14
iter:  13 06:33:26  -112.000554c -3.01  -2.28
iter:  14 06:33:59  -111.845073c -3.44  -2.34
iter:  15 06:34:33  -111.893718c -3.57  -2.54
iter:  16 06:35:07  -111.817235c -3.88  -2.53
iter:  17 06:35:41  -111.767456c -3.85  -2.69
iter:  18 06:36:15  -111.757011c -3.62  -2.99
iter:  19 06:36:49  -111.756149c -4.48  -3.24
iter:  20 06:37:22  -111.755695c -5.28  -3.31
iter:  21 06:37:56  -111.755937c -5.11  -3.38
iter:  22 06:38:30  -111.757852c -5.40  -3.47
iter:  23 06:39:04  -111.759831c -5.27  -3.39
iter:  24 06:39:38  -111.756208c -5.55  -3.32
iter:  25 06:40:12  -111.756258c -6.13  -3.78
iter:  26 06:40:47  -111.756179c -6.62  -3.95
iter:  27 06:41:21  -111.756139c -6.77  -4.01c
iter:  28 06:41:53  -111.756053c -6.56  -4.11c
iter:  29 06:42:27  -111.756498c -6.52  -4.14c
iter:  30 06:43:03  -111.755982c -6.84  -3.91
iter:  31 06:43:37  -111.756018c -7.51c -4.30c

Converged after 31 iterations.

Dipole moment: (1.317225, 0.806270, 0.018397) |e|*Ang

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

Kinetic:       -178.038923
Potential:      +13.644350
External:        +0.000000
XC:             +56.572203
Entropy (-ST):   -2.208878
Local:           -2.829209
--------------------------
Free energy:   -112.860457
Extrapolated:  -111.756018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41893    1.44002
  0   291     -0.37543    1.24940
  0   292     -0.35978    1.17471
  0   293     -0.33856    1.07029

  1   290     -0.39717    1.34826
  1   291     -0.37043    1.22579
  1   292     -0.35534    1.15309
  1   293     -0.32441    0.99967


Fermi level: -0.32448

No gap

Forces in eV/Ang:
  0 Au    0.10278    0.04778   -0.03615
  1 Au    0.02366    0.00845   -0.29890
  2 Pd    0.00170    0.10753    0.14160
  3 Pd    0.28057   -0.03813    0.05580
  4 Pd   -0.46394   -0.04185   -0.33457
  5 Pd   -0.23356    0.21084   -0.17149
  6 Au    0.26429   -0.15985    0.02999
  7 Pd   -0.11566    0.03070    0.23241
  8 Pd    0.18309   -0.06974    0.06763
  9 Pd    0.16317   -0.12124   -0.01810
 10 Pd   -0.06440   -0.04216   -0.03796
 11 Pd   -0.18935    0.17883   -0.05914
 12 Pd   -0.05745   -0.11113    0.13329
 13 Pd    0.11739    0.18026    0.00369
 14 Pd   -0.07389    0.14247   -0.05662
 15 Pd    0.04146   -0.08861   -0.13811
 16 Au    0.01001    0.03331   -0.00478
 17 Pd    0.14158    0.08730    0.18179
 18 Pd    0.11737    0.31298    0.36299
 19 Pd   -0.03054   -0.11486    0.23687
 20 Pd    0.17133    0.15886    0.10145
 21 Pd   -0.05994   -0.12072    0.03738
 22 Pd   -0.01656   -0.07460   -0.00636
 23 Pd    0.06083    0.06572   -0.15313
 24 Pd    0.16571   -0.06915   -0.01276
 25 Pd    0.24236   -0.21881    0.15094
 26 Pd   -0.29077    0.05273   -0.00121
 27 Au   -0.26846    0.08833   -0.55186
 28 Pd    0.26632    0.01786   -0.04070
 29 Pd   -0.05957   -0.09620   -0.11723
 30 Au   -0.22372    0.01063    0.35766
 31 Au    0.07089    0.13465   -0.25761
 32 Pd    0.04907   -0.18818   -0.01548
 33 Pd   -0.01708   -0.08468    0.09633
 34 Pd   -0.00539   -0.08522    0.25700
 35 Au   -0.04163   -0.05413    0.80599
 36 Pd    0.19284   -0.07762   -0.01482
 37 Pd   -0.15528    0.00614   -0.48290
 38 Pd   -0.30275   -0.02002   -0.46722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289926    0.004778   10.065399    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076847    2.199057   10.039124    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587570    4.040808   10.902400    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820625    1.828030   10.893819    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233255    3.659502   11.674007    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461460    1.486559   11.690315    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.998326    3.281333   12.529689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165499    1.102176   12.549931    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708293    2.923976   13.352678    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911468    0.720614   13.344104    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375792    2.560364   14.161344    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568465    0.384252   14.159227    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068737    2.187099   14.997695    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291388    0.018026   14.984734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785179    1.846090   15.797929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591546    4.021195   15.789779    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485817    1.468806   16.622338    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293807    3.672417   16.640995    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188802    1.130404   17.478340    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968844    3.285832   17.465728    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912284    0.748623   18.271411    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683990    2.918878   18.265005    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585744    0.358909   19.079855    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388316    2.571153   19.065179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885885    4.389509   10.067737    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688382    6.572755   10.084108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353156    6.233540   10.888118    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.047636    5.870732   11.652279    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.793362    5.497316   12.522619    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478859    5.119541   13.334192    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.154693    4.763856   14.200906    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671235    6.608101   14.958604    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874221    4.377606   14.982817    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380524    6.219800   15.813223    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073943    5.853376   16.648516    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762568    5.490117   17.522640    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504100    5.121399   18.259784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161537    4.763407   19.032201    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.941623    6.959003   19.033770    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:44:47  -118.990480  -1.49
iter:   2 06:45:47  -161.164242  -1.08  -1.79
iter:   3 06:46:43  -117.496005  -1.70  -1.39
iter:   4 06:47:31  -113.035319  -2.11  -1.94
iter:   5 06:48:16  -112.294218  -2.75  -2.27
iter:   6 06:49:02  -112.419342  -3.22  -2.44
iter:   7 06:49:49  -112.062779  -3.15  -2.35
iter:   8 06:50:32  -112.032114  -4.03  -2.66
iter:   9 06:51:19  -112.015178c -3.86  -2.75
iter:  10 06:52:05  -111.999694c -3.92  -2.84
iter:  11 06:52:49  -111.997328c -4.49  -3.04
iter:  12 06:53:36  -112.001490c -4.83  -3.11
iter:  13 06:54:21  -111.996605c -5.01  -3.04
iter:  14 06:55:05  -111.992775c -4.62  -3.18
iter:  15 06:55:55  -111.993173c -4.97  -3.42
iter:  16 06:56:39  -111.992756c -5.57  -3.53
iter:  17 06:57:13  -111.992724c -5.27  -3.64
iter:  18 06:57:48  -111.992274c -5.70  -3.74
iter:  19 06:58:22  -111.992885c -5.79  -3.89
iter:  20 06:58:55  -111.992331c -6.35  -3.79
iter:  21 06:59:29  -111.992344c -6.58  -4.00c
iter:  22 07:00:05  -111.992254c -6.47  -4.10c
iter:  23 07:00:38  -111.992211c -6.81  -4.25c
iter:  24 07:01:11  -111.992173c -6.91  -4.30c
iter:  25 07:01:46  -111.992284c -7.26  -4.36c
iter:  26 07:02:20  -111.992189c -7.15  -4.41c
iter:  27 07:02:53  -111.992242c -7.19  -4.45c
iter:  28 07:03:26  -111.992252c -7.61c -4.85c

Converged after 28 iterations.

Dipole moment: (0.831349, 0.141233, 0.089756) |e|*Ang

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

Kinetic:       -188.935035
Potential:      +23.512206
External:        +0.000000
XC:             +57.336219
Entropy (-ST):   -2.205741
Local:           -2.802771
--------------------------
Free energy:   -113.095123
Extrapolated:  -111.992252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42399    1.43631
  0   291     -0.38084    1.24671
  0   292     -0.36468    1.16945
  0   293     -0.34037    1.04952

  1   290     -0.39712    1.32150
  1   291     -0.37518    1.21999
  1   292     -0.36144    1.15371
  1   293     -0.33051    1.00028


Fermi level: -0.33046

No gap

Forces in eV/Ang:
  0 Au    0.18278    0.09569   -0.02715
  1 Au    0.08140   -0.02492   -0.03563
  2 Pd   -0.04931    0.01638   -0.01458
  3 Pd    0.07823   -0.01867   -0.03284
  4 Pd   -0.02885   -0.02564   -0.14911
  5 Pd   -0.06915    0.05168   -0.15300
  6 Au   -0.11071    0.07770   -0.03922
  7 Pd   -0.03945    0.06129   -0.00613
  8 Pd    0.06235   -0.00859    0.04234
  9 Pd    0.03379    0.02062   -0.03669
 10 Pd    0.02202   -0.00492   -0.01254
 11 Pd    0.01819   -0.04202   -0.00454
 12 Pd   -0.03705    0.04366    0.05738
 13 Pd   -0.05272   -0.09776    0.02000
 14 Pd   -0.02141    0.04838    0.03165
 15 Pd   -0.04743    0.08396    0.02389
 16 Au    0.02871   -0.05069   -0.01784
 17 Pd    0.01002   -0.06551   -0.01002
 18 Pd    0.16895    0.03907    0.18516
 19 Pd    0.06640   -0.04357    0.16479
 20 Pd    0.05526   -0.01847    0.02933
 21 Pd    0.00675   -0.05502    0.02583
 22 Pd   -0.06989    0.03502    0.00141
 23 Pd   -0.01650    0.04605   -0.03807
 24 Pd    0.10233   -0.05641    0.02032
 25 Pd    0.04910   -0.00668    0.02855
 26 Pd   -0.10803    0.02872   -0.04677
 27 Au   -0.20143   -0.16377   -0.07303
 28 Pd   -0.08563   -0.01064   -0.02194
 29 Pd    0.06589   -0.04190    0.01421
 30 Au    0.07287    0.04569   -0.15294
 31 Au   -0.04581   -0.07366    0.23597
 32 Pd    0.02246    0.07220    0.10720
 33 Pd   -0.08566    0.03795    0.03088
 34 Pd    0.15595    0.01506   -0.08379
 35 Au    0.13969    0.00043    0.27762
 36 Pd   -0.01918   -0.04166   -0.02297
 37 Pd   -0.08371   -0.02160   -0.15052
 38 Pd   -0.25267    0.05477   -0.17437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.314489    0.017487   10.061230    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087236    2.196267   10.027393    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581676    4.045456   10.904170    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.837027    1.824834   10.891256    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218232    3.655373   11.647727    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447320    1.498030   11.667627    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.991579    3.286707   12.525713    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157871    1.110319   12.554979    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720357    2.921205   13.359458    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919598    0.720077   13.339237    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376840    2.558723   14.158889    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565941    0.383646   14.157208    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062846    2.189588   15.007920    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287964    0.010745   14.987233    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780761    1.855461   15.800329    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586869    4.029096   15.789216    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489522    1.463533   16.620070    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298539    3.666705   16.644314    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212063    1.142900   17.509667    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976077    3.277727   17.491462    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923201    0.750355   18.277468    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683310    2.909249   18.269046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576918    0.361267   19.079867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387844    2.578332   19.056783    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902329    4.380996   10.069866    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700327    6.566503   10.091302    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.332912    6.238309   10.882458    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016704    5.853216   11.629747    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.789685    5.496480   12.518965    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485308    5.112102   13.332985    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.157895    4.769621   14.191400    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667486    6.602586   14.980598    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878146    4.381613   14.995336    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369787    6.222260   15.819338    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092581    5.853067   16.644828    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778348    5.488821   17.576127    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506593    5.114451   18.256650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147594    4.760959   19.002059    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.903668    6.965098   19.001146    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:04:18  -115.105220  -1.96
iter:   2 07:04:52  -139.465380  -1.44  -1.96
iter:   3 07:05:25  -114.863424  -2.02  -1.54
iter:   4 07:05:58  -112.428959  -2.48  -2.11
iter:   5 07:06:32  -112.132697  -3.18  -2.50
iter:   6 07:07:06  -112.176654  -3.87  -2.75
iter:   7 07:07:40  -112.084307c -4.03  -2.67
iter:   8 07:08:13  -112.079421c -4.51  -3.02
iter:   9 07:08:47  -112.074774c -4.34  -3.11
iter:  10 07:09:22  -112.073996c -4.80  -3.33
iter:  11 07:09:56  -112.073819c -5.37  -3.40
iter:  12 07:10:29  -112.074488c -4.98  -3.47
iter:  13 07:11:03  -112.072659c -5.46  -3.39
iter:  14 07:11:38  -112.072622c -5.89  -3.74
iter:  15 07:12:12  -112.072303c -5.83  -3.73
iter:  16 07:12:44  -112.072299c -5.90  -3.97
iter:  17 07:13:17  -112.072285c -6.42  -4.21c
iter:  18 07:13:52  -112.072319c -6.73  -4.26c
iter:  19 07:14:26  -112.072331c -6.99  -4.35c
iter:  20 07:14:58  -112.072358c -7.06  -4.43c
iter:  21 07:15:33  -112.072375c -7.23  -4.51c
iter:  22 07:16:08  -112.072419c -7.56c -4.61c

Converged after 22 iterations.

Dipole moment: (0.819390, -0.172903, 0.120318) |e|*Ang

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

Kinetic:       -190.668224
Potential:      +24.875178
External:        +0.000000
XC:             +57.631202
Entropy (-ST):   -2.197440
Local:           -2.811856
--------------------------
Free energy:   -113.171139
Extrapolated:  -112.072419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43036    1.43575
  0   291     -0.38887    1.25384
  0   292     -0.37024    1.16483
  0   293     -0.34389    1.03463

  1   290     -0.40108    1.31005
  1   291     -0.38029    1.21332
  1   292     -0.36712    1.14966
  1   293     -0.33786    1.00447


Fermi level: -0.33697

No gap

Forces in eV/Ang:
  0 Au    0.12578    0.02866    0.05307
  1 Au    0.12288   -0.00000    0.02018
  2 Pd   -0.03655   -0.00728   -0.02992
  3 Pd   -0.05607    0.02216   -0.02647
  4 Pd    0.02174   -0.04980   -0.08939
  5 Pd    0.05591   -0.07651   -0.06835
  6 Au   -0.04056    0.01004    0.00369
  7 Pd   -0.04667   -0.02323   -0.03286
  8 Pd   -0.05948    0.02939    0.01238
  9 Pd   -0.08038    0.04787    0.08274
 10 Pd    0.03445    0.00668   -0.00532
 11 Pd    0.04089   -0.04176   -0.01550
 12 Pd    0.01710    0.00687    0.02239
 13 Pd    0.00922   -0.04289   -0.01522
 14 Pd   -0.01436   -0.02260    0.01402
 15 Pd   -0.00628    0.00624    0.07133
 16 Au    0.03289   -0.03074   -0.01055
 17 Pd   -0.00355   -0.02907   -0.15552
 18 Pd    0.09617   -0.02628    0.05130
 19 Pd    0.07661    0.04833    0.09098
 20 Pd    0.01970   -0.04163    0.05744
 21 Pd    0.04572   -0.02059    0.01861
 22 Pd   -0.07251    0.02552   -0.02982
 23 Pd   -0.05197    0.02077    0.00163
 24 Pd    0.03194   -0.00436    0.00068
 25 Pd   -0.04466    0.05952   -0.01902
 26 Pd    0.00412    0.00032   -0.03934
 27 Au   -0.04627   -0.00314   -0.10905
 28 Pd   -0.09514    0.03542    0.06386
 29 Pd    0.00620    0.02937    0.03783
 30 Au    0.02658   -0.00477   -0.06902
 31 Au   -0.06109   -0.00305    0.08939
 32 Pd   -0.00257    0.03445    0.08027
 33 Pd    0.04452    0.00210   -0.02215
 34 Pd    0.07879   -0.02523   -0.16332
 35 Au    0.05591    0.00438    0.14988
 36 Pd   -0.04160   -0.02178   -0.00209
 37 Pd   -0.02590    0.00311   -0.01566
 38 Pd   -0.15938    0.05307    0.01266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.344334    0.027492   10.066867    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.109848    2.195256   10.021534    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573937    4.047734   10.902419    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.839236    1.826284   10.887088    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.209012    3.645799   11.619372    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446646    1.494283   11.646055    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.986505    3.288164   12.525063    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146334    1.110605   12.555364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718976    2.923459   13.364945    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913279    0.725249   13.349208    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381453    2.558467   14.156595    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568349    0.379703   14.153301    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062198    2.190081   15.017171    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289549    0.003961   14.986051    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775851    1.857868   15.802586    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584624    4.031990   15.797600    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495998    1.457335   16.617537    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301866    3.661314   16.625244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237222    1.148364   17.534840    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989860    3.279999   17.518493    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932857    0.747100   18.289762    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688946    2.900676   18.273930    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562450    0.364955   19.075392    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380834    2.585189   19.051535    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.915940    4.375970   10.070651    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701893    6.569745   10.093474    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.321364    6.241004   10.874363    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.993726    5.846894   11.597031    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777841    5.501603   12.526335    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488007    5.112106   13.336462    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.160035    4.771391   14.182301    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657948    6.601757   14.999107    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880024    4.385725   15.011998    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371775    6.222401   15.819865    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111634    5.848059   16.622811    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792380    5.488202   17.630834    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504116    5.107376   18.254874    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136024    4.760513   18.980969    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.860730    6.975098   18.983439    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:17:01  -112.968140  -2.10
iter:   2 07:17:34  -116.259318  -2.21  -2.24
iter:   3 07:18:10  -113.031758  -2.48  -1.97
iter:   4 07:18:44  -112.156158  -3.31  -2.26
iter:   5 07:19:17  -112.154824  -3.73  -2.91
iter:   6 07:19:52  -112.131716c -4.36  -2.86
iter:   7 07:20:27  -112.127214c -4.61  -3.09
iter:   8 07:21:02  -112.124378c -4.51  -3.20
iter:   9 07:21:35  -112.123553c -4.90  -3.34
iter:  10 07:22:09  -112.129006c -5.11  -3.43
iter:  11 07:22:44  -112.121817c -5.14  -3.25
iter:  12 07:23:18  -112.121758c -5.52  -3.70
iter:  13 07:23:52  -112.121917c -5.92  -3.75
iter:  14 07:24:26  -112.121757c -6.17  -3.90
iter:  15 07:25:01  -112.121920c -5.97  -3.97
iter:  16 07:25:35  -112.121664c -6.36  -4.05c
iter:  17 07:26:09  -112.121683c -6.52  -3.93
iter:  18 07:26:44  -112.121631c -6.91  -4.21c
iter:  19 07:27:18  -112.121560c -6.86  -4.33c
iter:  20 07:27:52  -112.121565c -7.20  -4.51c
iter:  21 07:28:25  -112.121579c -7.38  -4.57c
iter:  22 07:28:59  -112.121790c -7.01  -4.61c
iter:  23 07:29:35  -112.121626c -7.36  -4.36c
iter:  24 07:30:09  -112.121643c -8.02c -4.70c

Converged after 24 iterations.

Dipole moment: (1.271717, -0.681138, 0.174258) |e|*Ang

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

Kinetic:       -192.554983
Potential:      +26.396799
External:        +0.000000
XC:             +57.919021
Entropy (-ST):   -2.183532
Local:           -2.790713
--------------------------
Free energy:   -113.213409
Extrapolated:  -112.121643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43919    1.43724
  0   291     -0.39911    1.26217
  0   292     -0.37750    1.15904
  0   293     -0.35204    1.03306

  1   290     -0.40824    1.30414
  1   291     -0.38715    1.20567
  1   292     -0.37345    1.13921
  1   293     -0.34813    1.01356


Fermi level: -0.34542

No gap

Forces in eV/Ang:
  0 Au    0.05464   -0.00517   -0.01568
  1 Au    0.09450    0.03166    0.01399
  2 Pd   -0.00990   -0.00620    0.00939
  3 Pd   -0.04999    0.00803    0.01611
  4 Pd    0.03280   -0.02803   -0.02151
  5 Pd    0.02159   -0.04654    0.00373
  6 Au   -0.03474    0.02509    0.03304
  7 Pd   -0.00425   -0.01078   -0.00312
  8 Pd   -0.03998    0.01697   -0.01146
  9 Pd   -0.06491    0.00919    0.05888
 10 Pd   -0.01530    0.00445   -0.04641
 11 Pd    0.02692    0.00020   -0.04111
 12 Pd    0.03197    0.00666   -0.00649
 13 Pd    0.00516    0.01198   -0.05012
 14 Pd    0.02453   -0.05572    0.02939
 15 Pd   -0.00340   -0.02370    0.03867
 16 Au    0.04016   -0.01324   -0.01649
 17 Pd    0.00763   -0.02084   -0.07681
 18 Pd    0.00030   -0.02151   -0.00174
 19 Pd    0.04082    0.06540    0.03161
 20 Pd   -0.01425   -0.03429    0.04768
 21 Pd    0.03159    0.00415    0.01568
 22 Pd   -0.04301   -0.01861   -0.04163
 23 Pd   -0.02546    0.00909   -0.00831
 24 Pd   -0.00721    0.03331   -0.00555
 25 Pd   -0.02502    0.04590    0.01124
 26 Pd   -0.00337    0.00163   -0.00301
 27 Au    0.03578   -0.02708   -0.02518
 28 Pd   -0.05004    0.01863    0.04669
 29 Pd   -0.04051    0.03613    0.00893
 30 Au    0.02531   -0.02857   -0.12330
 31 Au    0.00058   -0.01867    0.05569
 32 Pd    0.00614   -0.02118    0.03606
 33 Pd    0.04434   -0.00660   -0.04717
 34 Pd    0.02723   -0.01528   -0.05172
 35 Au   -0.05934    0.04244    0.05044
 36 Pd    0.00258   -0.00561    0.01262
 37 Pd   -0.00056    0.01575   -0.00043
 38 Pd   -0.05953    0.02025    0.07234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.364731    0.031691   10.065369    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.131469    2.199143   10.018932    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569448    4.048616   10.904118    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.836292    1.827196   10.888075    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.207039    3.638294   11.603001    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446451    1.489145   11.636401    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980053    3.292412   12.529146    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140882    1.110524   12.556714    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715425    2.925827   13.366134    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904067    0.727452   13.359634    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380434    2.558616   14.148727    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571771    0.379239   14.145738    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065488    2.191139   15.020915    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290650    0.003371   14.978895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777055    1.852511   15.807611    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582939    4.030264   15.804878    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504207    1.453012   16.614081    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305179    3.656258   16.610106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248330    1.149944   17.547875    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000582    3.288352   17.535491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935849    0.742138   18.301390    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694728    2.896925   18.278323    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550789    0.363369   19.068121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375381    2.589779   19.046973    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.921886    4.377785   10.070352    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701528    6.575439   10.097412    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.313379    6.242937   10.870796    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.986641    5.838830   11.578668    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767797    5.505648   12.534384    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483686    5.115783   13.338068    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163915    4.768702   14.161882    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655080    6.598490   15.014718    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882235    4.383703   15.023717    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376977    6.221545   15.814533    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123739    5.844088   16.609672    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790009    5.493745   17.664770    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504942    5.103218   18.255655    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129952    4.762303   18.968470    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.833127    6.981667   18.982054    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:30:59  -112.350710  -2.47
iter:   2 07:31:34  -112.329134  -2.90  -2.54
iter:   3 07:32:09  -112.316197c -3.47  -2.61
iter:   4 07:32:42  -112.154898c -3.96  -2.58
iter:   5 07:33:14  -112.147252c -4.63  -3.07
iter:   6 07:33:50  -112.144846c -4.69  -3.27
iter:   7 07:34:26  -112.143531c -4.91  -3.42
iter:   8 07:34:59  -112.142880c -5.24  -3.57
iter:   9 07:35:32  -112.143450c -5.40  -3.67
iter:  10 07:36:07  -112.142739c -5.69  -3.82
iter:  11 07:36:42  -112.143046c -5.94  -3.77
iter:  12 07:37:14  -112.142836c -6.26  -3.91
iter:  13 07:37:49  -112.142797c -6.28  -4.04c
iter:  14 07:38:25  -112.142738c -6.47  -4.21c
iter:  15 07:39:00  -112.142700c -6.76  -4.36c
iter:  16 07:39:32  -112.142545c -6.91  -4.42c
iter:  17 07:40:07  -112.142677c -7.31  -4.46c
iter:  18 07:40:43  -112.142618c -7.43c -4.48c

Converged after 18 iterations.

Dipole moment: (1.576829, -1.154049, 0.226137) |e|*Ang

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

Kinetic:       -193.181966
Potential:      +26.865283
External:        +0.000000
XC:             +58.044736
Entropy (-ST):   -2.173947
Local:           -2.783698
--------------------------
Free energy:   -113.229592
Extrapolated:  -112.142618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44487    1.44035
  0   291     -0.40496    1.26651
  0   292     -0.38189    1.15642
  0   293     -0.35857    1.04114

  1   290     -0.41282    1.30259
  1   291     -0.39128    1.20189
  1   292     -0.37519    1.12359
  1   293     -0.35446    1.02059


Fermi level: -0.35034

No gap

Forces in eV/Ang:
  0 Au    0.01124    0.00110   -0.02966
  1 Au    0.03588    0.02455    0.00982
  2 Pd   -0.00053    0.00119    0.02775
  3 Pd   -0.01648    0.01068    0.04729
  4 Pd    0.01042   -0.00936   -0.00287
  5 Pd    0.00348   -0.03092    0.01871
  6 Au    0.02002   -0.01399    0.00284
  7 Pd    0.01598    0.00002   -0.02517
  8 Pd   -0.03448   -0.00036   -0.01267
  9 Pd   -0.02631   -0.00131    0.02903
 10 Pd   -0.02575    0.02154   -0.03954
 11 Pd    0.00648    0.00628   -0.04072
 12 Pd    0.02361   -0.01393    0.01214
 13 Pd    0.01015    0.02128   -0.02405
 14 Pd    0.03110   -0.04925    0.04088
 15 Pd    0.00133   -0.02221    0.02724
 16 Au    0.02416   -0.00552   -0.01237
 17 Pd    0.01821    0.01177   -0.03276
 18 Pd   -0.03636    0.00298   -0.02388
 19 Pd    0.00444    0.00611   -0.00468
 20 Pd   -0.02903   -0.00708    0.01785
 21 Pd    0.00656    0.01597   -0.00279
 22 Pd   -0.00889   -0.02466   -0.04814
 23 Pd   -0.00228   -0.00696   -0.01357
 24 Pd   -0.00440    0.04234   -0.00216
 25 Pd   -0.00516    0.01679    0.03219
 26 Pd    0.00944   -0.00657    0.02643
 27 Au    0.04650    0.00742   -0.02892
 28 Pd   -0.00581   -0.00351    0.01869
 29 Pd   -0.03095    0.01617   -0.00545
 30 Au   -0.01815   -0.00203   -0.04401
 31 Au    0.00168   -0.01268    0.04027
 32 Pd    0.01461   -0.03402    0.00686
 33 Pd    0.04539   -0.02912   -0.04164
 34 Pd   -0.03166    0.00235   -0.00960
 35 Au   -0.04326    0.03184    0.01104
 36 Pd   -0.00928    0.00727   -0.01109
 37 Pd    0.01077    0.01082    0.00586
 38 Pd   -0.00749    0.00963    0.07707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.375063    0.034253   10.060891    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.144561    2.203497   10.019100    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567313    4.049242   10.908284    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.833684    1.828936   10.894568    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.207381    3.634117   11.595395    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446455    1.483371   11.634074    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.979910    3.292312   12.530401    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140699    1.110927   12.553443    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709817    2.926546   13.365260    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897528    0.728372   13.367046    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376933    2.561673   14.140678    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573990    0.379425   14.137580    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069499    2.189834   15.024576    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292093    0.005103   14.973513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781398    1.844430   15.815194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582181    4.027394   15.811498    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510533    1.450285   16.611078    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308914    3.655695   16.599930    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248905    1.151291   17.550798    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005523    3.291475   17.542272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933467    0.739354   18.308106    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697696    2.897289   18.279626    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544902    0.359899   19.058987    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372969    2.590790   19.043241    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.924381    4.383648   10.070148    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701038    6.579655   10.103361    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.311133    6.242893   10.872737    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.988603    5.836069   11.567150    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762759    5.506522   12.539613    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478694    5.118869   13.338090    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163149    4.768054   14.148136    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653620    6.595167   15.027626    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885179    4.379099   15.029721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384420    6.217474   15.807326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124870    5.843130   16.602650    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.784973    5.499821   17.680775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503531    5.102397   18.254057    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128562    4.764171   18.963658    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.820110    6.985855   18.990520    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:41:33  -112.193176  -2.88
iter:   2 07:42:07  -112.755449  -3.30  -2.88
iter:   3 07:42:42  -112.164725  -3.65  -2.33
iter:   4 07:43:16  -112.154987  -4.40  -3.11
iter:   5 07:43:48  -112.153955c -4.97  -3.41
iter:   6 07:44:22  -112.152903c -5.03  -3.48
iter:   7 07:44:55  -112.152538c -5.23  -3.62
iter:   8 07:45:27  -112.152355c -5.62  -3.78
iter:   9 07:46:00  -112.153462c -5.77  -3.87
iter:  10 07:46:33  -112.152339c -6.09  -3.70
iter:  11 07:47:07  -112.152511c -6.26  -4.09c
iter:  12 07:47:41  -112.152351c -6.52  -4.15c
iter:  13 07:48:14  -112.152349c -6.63  -4.26c
iter:  14 07:48:48  -112.152278c -6.92  -4.42c
iter:  15 07:49:18  -112.152222c -7.14  -4.51c
iter:  16 07:49:51  -112.152384c -7.36  -4.58c
iter:  17 07:50:25  -112.152223c -7.27  -4.35c
iter:  18 07:51:02  -112.152235c -7.73c -4.81c

Converged after 18 iterations.

Dipole moment: (1.741716, -1.562135, 0.272946) |e|*Ang

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

Kinetic:       -193.425006
Potential:      +27.065825
External:        +0.000000
XC:             +58.074326
Entropy (-ST):   -2.169354
Local:           -2.782703
--------------------------
Free energy:   -113.236912
Extrapolated:  -112.152235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44715    1.44381
  0   291     -0.40621    1.26573
  0   292     -0.38277    1.15382
  0   293     -0.36216    1.05194

  1   290     -0.41411    1.30202
  1   291     -0.39255    1.20117
  1   292     -0.37384    1.10996
  1   293     -0.35664    1.02441


Fermi level: -0.35176

No gap

Forces in eV/Ang:
  0 Au   -0.00854    0.02035   -0.04613
  1 Au   -0.00965    0.01211   -0.01603
  2 Pd    0.00821   -0.00133    0.02178
  3 Pd    0.01695    0.00184    0.03147
  4 Pd   -0.00578    0.00284   -0.00209
  5 Pd   -0.00166   -0.00050    0.00727
  6 Au    0.01491   -0.00629    0.01050
  7 Pd    0.00714    0.00757   -0.01006
  8 Pd   -0.00469   -0.01093    0.02594
  9 Pd    0.00171   -0.01657    0.03745
 10 Pd   -0.01213    0.01254   -0.01818
 11 Pd   -0.00151    0.01180   -0.01463
 12 Pd    0.00769   -0.00682    0.00156
 13 Pd    0.00851    0.00946   -0.00946
 14 Pd    0.02153   -0.02986    0.01676
 15 Pd    0.00393   -0.01777   -0.00598
 16 Au    0.01084    0.01254   -0.02978
 17 Pd    0.01420    0.01534   -0.00145
 18 Pd   -0.04335    0.00429   -0.00655
 19 Pd   -0.01175   -0.00963   -0.01791
 20 Pd   -0.01963    0.00877    0.00736
 21 Pd   -0.01143    0.01236   -0.00171
 22 Pd    0.01083   -0.01529   -0.03219
 23 Pd    0.01109   -0.00279   -0.01395
 24 Pd    0.00891    0.02263   -0.00906
 25 Pd    0.01334    0.00046    0.02759
 26 Pd    0.00656   -0.00861    0.02340
 27 Au    0.02696    0.01254   -0.01446
 28 Pd    0.01489   -0.00013    0.02276
 29 Pd   -0.02585    0.00214    0.00941
 30 Au    0.00327   -0.00135   -0.00700
 31 Au    0.00139   -0.01700    0.00970
 32 Pd   -0.00560   -0.02477    0.00240
 33 Pd    0.00609   -0.02388   -0.03178
 34 Pd   -0.01059   -0.00032    0.01649
 35 Au   -0.04391    0.01256   -0.00362
 36 Pd   -0.00272    0.00567   -0.01666
 37 Pd    0.00399   -0.00163   -0.00408
 38 Pd    0.00623    0.00513    0.03215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.379536    0.038690   10.052287    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.150047    2.207223   10.017113    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567266    4.049117   10.912879    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.834418    1.830032   10.901575    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.207430    3.632323   11.591236    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446734    1.480199   11.633553    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980805    3.292132   12.532748    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141328    1.112153   12.550316    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706315    2.925559   13.368927    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894113    0.726747   13.376548    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373962    2.564784   14.134359    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575364    0.380757   14.131822    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072536    2.188708   15.026278    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293740    0.006569   14.969458    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786449    1.836190   15.821093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582216    4.023763   15.814081    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.515278    1.450647   16.605121    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312424    3.657066   16.593960    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243624    1.151894   17.551550    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006770    3.292213   17.543368    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929631    0.738802   18.312639    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697778    2.899119   18.280221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543194    0.356418   19.050100    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373041    2.591095   19.039652    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.926981    4.389450   10.068711    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702301    6.582335   10.109722    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.311117    6.241659   10.876546    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.993061    5.835921   11.559998    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761475    5.507220   12.545898    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472756    5.120870   13.340014    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164316    4.767367   14.139248    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652737    6.590742   15.036068    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885492    4.374012   15.033602    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388550    6.212516   15.799192    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125083    5.842506   16.600497    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.776570    5.504543   17.687939    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502191    5.102664   18.251032    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128313    4.764735   18.961013    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.813949    6.988937   18.999178    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:51:54  -112.178194  -3.07
iter:   2 07:52:28  -112.376542  -3.58  -2.99
iter:   3 07:53:02  -112.197981c -3.85  -2.53
iter:   4 07:53:37  -112.158744c -4.54  -2.87
iter:   5 07:54:13  -112.158224c -5.23  -3.49
iter:   6 07:54:48  -112.158070c -5.37  -3.57
iter:   7 07:55:23  -112.157819c -5.42  -3.74
iter:   8 07:55:57  -112.157845c -5.85  -3.98
iter:   9 07:56:33  -112.157516c -6.12  -4.01c
iter:  10 07:57:06  -112.157809c -6.33  -4.08c
iter:  11 07:57:40  -112.157561c -6.45  -4.09c
iter:  12 07:58:16  -112.157520c -6.63  -4.33c
iter:  13 07:58:51  -112.157525c -7.06  -4.49c
iter:  14 07:59:26  -112.157521c -7.11  -4.60c
iter:  15 08:00:01  -112.157566c -7.26  -4.72c
iter:  16 08:00:37  -112.157524c -7.76c -4.79c

Converged after 16 iterations.

Dipole moment: (1.770398, -1.984259, 0.322578) |e|*Ang

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

Kinetic:       -193.429413
Potential:      +27.069501
External:        +0.000000
XC:             +58.070213
Entropy (-ST):   -2.166652
Local:           -2.784499
--------------------------
Free energy:   -113.240849
Extrapolated:  -112.157524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44716    1.44511
  0   291     -0.40597    1.26608
  0   292     -0.38178    1.15055
  0   293     -0.36366    1.06102

  1   290     -0.41369    1.30155
  1   291     -0.39226    1.20129
  1   292     -0.37108    1.09787
  1   293     -0.35722    1.02888


Fermi level: -0.35144

No gap

Forces in eV/Ang:
  0 Au   -0.00738    0.02288   -0.02759
  1 Au   -0.01258    0.01069   -0.01056
  2 Pd    0.00081    0.00005    0.02044
  3 Pd    0.00827    0.00208    0.02261
  4 Pd   -0.00058    0.01393    0.00099
  5 Pd    0.00265    0.01401    0.00034
  6 Au    0.01585   -0.00837   -0.01499
  7 Pd    0.00461    0.00713   -0.00875
  8 Pd    0.00474   -0.01272    0.02435
  9 Pd    0.01410   -0.00702    0.01277
 10 Pd    0.01425    0.00451   -0.00582
 11 Pd    0.00558   -0.00552   -0.00032
 12 Pd   -0.00719   -0.01197    0.00011
 13 Pd    0.00337   -0.00007   -0.00096
 14 Pd   -0.00277   -0.00534    0.00707
 15 Pd   -0.00412   -0.00538   -0.00765
 16 Au   -0.00631    0.00905   -0.01369
 17 Pd    0.00568    0.01036    0.00990
 18 Pd   -0.01945    0.00320   -0.00052
 19 Pd   -0.01904   -0.02564   -0.01558
 20 Pd   -0.00678    0.01057   -0.00262
 21 Pd   -0.01236    0.00169   -0.00588
 22 Pd    0.01375    0.00095   -0.02876
 23 Pd    0.00486    0.00301   -0.01304
 24 Pd    0.01068    0.00142    0.00439
 25 Pd    0.00845    0.00333    0.02141
 26 Pd    0.00474   -0.00525    0.02136
 27 Au    0.01261    0.00931   -0.01057
 28 Pd    0.01044   -0.01050    0.00302
 29 Pd    0.00611   -0.01646    0.00483
 30 Au    0.00472    0.00691    0.00771
 31 Au   -0.01325   -0.00256    0.01077
 32 Pd   -0.00864   -0.01345    0.00205
 33 Pd   -0.00803   -0.00278   -0.00403
 34 Pd   -0.00486    0.00868    0.01591
 35 Au   -0.01069   -0.00856   -0.00359
 36 Pd   -0.00980    0.00470   -0.02118
 37 Pd   -0.00050   -0.00715   -0.00473
 38 Pd    0.00471    0.00282    0.00261

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.980    17.980   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.817    78.817   1.4% ||
Hamiltonian:                                13.106     0.061   0.0% |
 Atomic:                                     2.858     1.802   0.0% |
  XC Correction:                             1.056     1.056   0.0% |
 Calculate atomic Hamiltonians:              5.690     5.690   0.1% |
 Communicate:                                0.256     0.256   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.034     0.034   0.0% |
 XC 3D grid:                                 4.208     4.208   0.1% |
LCAO initialization:                        50.042     0.319   0.0% |
 LCAO eigensolver:                           4.334     0.002   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.402     0.402   0.0% |
  Orbital Layouts:                           0.253     0.253   0.0% |
  Potential matrix:                          3.600     3.600   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              44.412    44.412   0.8% |
 Set positions (LCAO WFS):                   0.976     0.227   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.488     0.488   0.0% |
  ST tci:                                    0.200     0.200   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.370     0.370   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5545.924   233.262   4.1% |-|
 Davidson:                                4582.955   865.131  15.1% |-----|
  Apply H:                                 452.531   442.591   7.7% |--|
   HMM T:                                    9.940     9.940   0.2% |
  Subspace diag:                           775.756     0.036   0.0% |
   calc_h_matrix:                          572.780   129.932   2.3% ||
    Apply H:                               442.848   432.636   7.5% |--|
     HMM T:                                 10.212    10.212   0.2% |
   diagonalize:                             19.329    19.329   0.3% |
   rotate_psi:                             183.611   183.611   3.2% ||
  calc. matrices:                         1682.467   800.489  14.0% |-----|
   Apply H:                                881.978   862.216  15.0% |-----|
    HMM T:                                  19.762    19.762   0.3% |
  diagonalize:                             433.792   433.792   7.6% |--|
  rotate_psi:                              373.278   373.278   6.5% |--|
 Density:                                  435.120     0.008   0.0% |
  Atomic density matrices:                   1.626     1.626   0.0% |
  Mix:                                     179.877   179.877   3.1% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          253.496   253.488   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              277.956     1.316   0.0% |
  Atomic:                                   47.239    24.821   0.4% |
   XC Correction:                           22.418    22.418   0.4% |
  Calculate atomic Hamiltonians:           131.371   131.371   2.3% ||
  Communicate:                               2.951     2.951   0.1% |
  Poisson:                                   0.892     0.892   0.0% |
  XC 3D grid:                               94.188    94.188   1.6% ||
 Orthonormalize:                            16.631     0.003   0.0% |
  calc_s_matrix:                             2.959     2.959   0.1% |
  inverse-cholesky:                          0.240     0.240   0.0% |
  projections:                               9.146     9.146   0.2% |
  rotate_psi_s:                              4.283     4.283   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.797    29.797   0.5% |
-------------------------------------------------------------------
Total:                                              5736.062 100.0%

Memory usage: 971.01 MiB
Date: Mon Mar 27 08:00:49 2023
