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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 06:34:38 2023
Arch:   x86_64
Pid:    77939
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: 172.96 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                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Au             Pd       
                PAu    Pd       Au             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 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 06:36:42  -146.511175
iter:   2 06:37:20  -137.973053  -1.26  -1.20
iter:   3 06:37:58  -138.556716  -1.60  -1.26
iter:   4 06:38:38  -146.498626  -1.20  -1.26
iter:   5 06:39:17  -130.624938  -0.72  -1.26
iter:   6 06:39:58  -123.121184  -1.33  -1.56
iter:   7 06:40:43  -115.956348  -1.70  -1.75
iter:   8 06:41:28  -114.235977  -2.17  -1.81
iter:   9 06:42:11  -113.362475  -2.20  -1.90
iter:  10 06:42:55  -113.941285  -2.34  -2.01
iter:  11 06:43:36  -112.985881  -2.84  -2.04
iter:  12 06:44:23  -112.878584  -3.32  -2.14
iter:  13 06:45:07  -112.719801c -3.02  -2.20
iter:  14 06:45:47  -112.617220c -3.07  -2.32
iter:  15 06:46:28  -112.609432c -3.46  -2.48
iter:  16 06:47:12  -113.092949  -3.28  -2.63
iter:  17 06:47:47  -112.589000  -3.57  -2.33
iter:  18 06:48:24  -112.563204  -3.77  -2.75
iter:  19 06:49:09  -112.554930c -4.16  -2.97
iter:  20 06:49:42  -112.553680c -4.83  -3.20
iter:  21 06:50:23  -112.552333c -5.02  -3.28
iter:  22 06:50:58  -112.553464c -5.28  -3.42
iter:  23 06:51:35  -112.552213c -5.41  -3.45
iter:  24 06:52:19  -112.552076c -5.87  -3.56
iter:  25 06:52:53  -112.552141c -5.63  -3.72
iter:  26 06:53:30  -112.551957c -5.94  -3.82
iter:  27 06:54:03  -112.552117c -6.39  -4.01c
iter:  28 06:54:43  -112.551911c -6.48  -4.12c
iter:  29 06:55:32  -112.551899c -6.72  -4.25c
iter:  30 06:56:15  -112.551808c -6.74  -4.22c
iter:  31 06:56:54  -112.551760c -7.15  -4.27c
iter:  32 06:57:40  -112.551771c -7.26  -4.41c
iter:  33 06:58:31  -112.551707c -7.16  -4.49c
iter:  34 06:59:22  -112.551762c -7.80c -4.50c

Converged after 34 iterations.

Dipole moment: (1.510376, 0.318647, 0.054305) |e|*Ang

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

Kinetic:       -192.259910
Potential:      +25.471155
External:        +0.000000
XC:             +58.112393
Entropy (-ST):   -2.201739
Local:           -2.774530
--------------------------
Free energy:   -113.652631
Extrapolated:  -112.551762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39191    1.42404
  0   291     -0.37181    1.33822
  0   292     -0.34325    1.20630
  0   293     -0.32071    1.09631

  1   290     -0.36745    1.31878
  1   291     -0.34841    1.23088
  1   292     -0.31068    1.04642
  1   293     -0.28636    0.92500


Fermi level: -0.30139

No gap

Forces in eV/Ang:
  0 Au    0.15714    0.00535    0.00933
  1 Pd    0.09483   -0.05988    0.21171
  2 Pd    0.05402    0.27676    0.01984
  3 Au   -0.04006   -0.20189   -0.39285
  4 Au    0.04937    0.21208   -0.55205
  5 Au   -0.11524   -0.13417   -0.48186
  6 Pd   -0.10184    0.05480    0.28312
  7 Pd    0.13154    0.00255    0.18500
  8 Pd   -0.01576    0.10918    0.34074
  9 Pd   -0.01011   -0.02779    0.09002
 10 Pd    0.03374   -0.00735    0.45513
 11 Pd   -0.01289   -0.05212    0.26449
 12 Pd   -0.15497   -0.00437   -0.20901
 13 Pd   -0.16348    0.02321   -0.03122
 14 Pd    0.21015    0.03087   -0.13614
 15 Pd    0.14485   -0.23631   -0.08874
 16 Pd    0.03506   -0.00413   -0.06543
 17 Pd   -0.08504   -0.00559    0.00537
 18 Pd   -0.12755    0.21046    0.28592
 19 Au   -0.09166   -0.14154    0.59100
 20 Pd    0.22787   -0.00219    0.13650
 21 Pd    0.20748   -0.21465   -0.00394
 22 Pd    0.03970    0.00881   -0.15643
 23 Pd   -0.03089   -0.01171   -0.29253
 24 Au   -0.05480   -0.07072   -0.31649
 25 Pd    0.13061   -0.03467    0.11450
 26 Pd   -0.17583   -0.04408    0.03731
 27 Pd   -0.15568   -0.09453    0.04996
 28 Pd    0.01463    0.03526    0.11996
 29 Pd    0.03274    0.02642    0.05424
 30 Pd    0.08041    0.15251    0.20483
 31 Au    0.07282    0.08501   -0.24425
 32 Pd   -0.12925   -0.12946   -0.41805
 33 Pd    0.18333   -0.01037   -0.00361
 34 Pd   -0.15300    0.14960    0.00307
 35 Au    0.09649    0.10696    0.81207
 36 Pd    0.18846   -0.12173   -0.05504
 37 Pd   -0.23363    0.09094   -0.38064
 38 Pd   -0.33777    0.02386   -0.49939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295363    0.000535   10.069947    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083964    2.192224   10.090185    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592802    4.057731   10.890223    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.788562    1.811654   10.848954    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.284585    3.684895   11.652259    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473293    1.452058   11.659279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961714    3.302798   12.555001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.190220    1.099361   12.545190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688408    2.941868   13.379989    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894140    0.729959   13.354917    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385606    2.563846   14.210653    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586111    0.361156   14.191589    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058985    2.197775   14.963465    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263301    0.002321   14.981244    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813582    1.834930   15.789977    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601885    4.006424   15.794717    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488322    1.465061   16.616273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271145    3.663128   16.623353    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.164310    1.120152   17.470633    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962731    3.283164   17.501141    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917938    0.732518   18.274917    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710732    2.909484   18.260873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591370    0.367250   19.064848    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379144    2.563410   19.051239    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863834    4.389352   10.037365    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677208    6.591169   10.080464    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364649    6.223859   10.891970    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058914    5.852445   11.712461    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768194    5.499055   12.538686    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488090    5.131803   13.351339    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185106    4.778044   14.185623    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671429    6.603137   14.959940    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856389    4.383478   14.942561    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400566    6.227230   15.803230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.059181    5.876859   16.623123    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.776379    5.506226   17.523248    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503662    5.116988   18.255762    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153702    4.771886   19.042427    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.938121    6.963391   19.030553    ( 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 07:01:02  -121.920408  -1.53
iter:   2 07:02:23  -167.531072  -0.97  -1.72
iter:   3 07:03:23  -118.567893  -1.61  -1.36
iter:   4 07:04:17  -113.355300  -2.10  -1.91
iter:   5 07:05:06  -112.962115  -2.83  -2.40
iter:   6 07:05:51  -112.890371  -3.39  -2.54
iter:   7 07:06:43  -112.868927c -3.56  -2.61
iter:   8 07:07:37  -112.891744c -3.62  -2.69
iter:   9 07:08:30  -112.816977c -3.93  -2.64
iter:  10 07:09:23  -112.816816c -4.19  -2.94
iter:  11 07:10:18  -112.806986c -4.58  -2.99
iter:  12 07:11:12  -112.806456c -5.13  -3.13
iter:  13 07:12:03  -112.805031c -4.62  -3.17
iter:  14 07:12:45  -112.806172c -4.90  -3.28
iter:  15 07:13:37  -112.804462c -5.03  -3.33
iter:  16 07:14:55  -112.803673c -5.66  -3.42
iter:  17 07:15:50  -112.804269c -5.51  -3.62
iter:  18 07:16:37  -112.803255c -5.72  -3.45
iter:  19 07:17:32  -112.803025c -5.95  -3.85
iter:  20 07:18:22  -112.802766c -6.03  -3.84
iter:  21 07:19:29  -112.802859c -6.47  -3.98
iter:  22 07:20:27  -112.802822c -6.35  -3.98
iter:  23 07:21:21  -112.802702c -6.84  -4.23c
iter:  24 07:22:07  -112.802887c -6.78  -4.15c
iter:  25 07:22:57  -112.802805c -7.28  -4.31c
iter:  26 07:23:50  -112.802834c -7.21  -4.39c
iter:  27 07:24:43  -112.802905c -7.43c -4.49c

Converged after 27 iterations.

Dipole moment: (0.961851, 0.091277, 0.079676) |e|*Ang

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

Kinetic:       -198.420400
Potential:      +30.732711
External:        +0.000000
XC:             +58.749999
Entropy (-ST):   -2.199181
Local:           -2.765625
--------------------------
Free energy:   -113.902496
Extrapolated:  -112.802905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39424    1.40134
  0   291     -0.37410    1.31363
  0   292     -0.35363    1.21865
  0   293     -0.32503    1.07906

  1   290     -0.36951    1.29279
  1   291     -0.34981    1.20037
  1   292     -0.31618    1.03497
  1   293     -0.29528    0.93055


Fermi level: -0.30919

No gap

Forces in eV/Ang:
  0 Au    0.16896   -0.01185    0.06450
  1 Pd    0.07884   -0.04739    0.16814
  2 Pd   -0.08506    0.04751    0.07822
  3 Au    0.03054    0.03555   -0.11623
  4 Au   -0.06054   -0.04866   -0.17957
  5 Au   -0.03946    0.05699   -0.11311
  6 Pd    0.00585    0.00831   -0.05999
  7 Pd   -0.12161    0.04903    0.04656
  8 Pd    0.08139   -0.06615   -0.09607
  9 Pd    0.09525    0.08196   -0.06456
 10 Pd    0.03767    0.00825   -0.11733
 11 Pd    0.01513    0.02683   -0.04314
 12 Pd   -0.03627    0.01782    0.13929
 13 Pd   -0.00626    0.00378    0.05856
 14 Pd   -0.04894    0.05382    0.06870
 15 Pd   -0.08592    0.10630    0.08244
 16 Pd    0.03471   -0.04519   -0.00657
 17 Pd    0.07183    0.00069   -0.05325
 18 Pd    0.10014    0.01555    0.03122
 19 Au    0.09327   -0.00894    0.18974
 20 Pd    0.12300   -0.07546   -0.00836
 21 Pd    0.08340   -0.08388   -0.04332
 22 Pd   -0.05020    0.04106   -0.08531
 23 Pd   -0.03369    0.02569   -0.13006
 24 Au   -0.01644   -0.06589   -0.06859
 25 Pd    0.01725   -0.05181    0.09050
 26 Pd   -0.08519    0.06267    0.04832
 27 Pd   -0.03142    0.01962   -0.00825
 28 Pd   -0.06859   -0.03315   -0.08916
 29 Pd    0.12671   -0.07922    0.02605
 30 Pd   -0.05714    0.00488    0.03245
 31 Au   -0.08799   -0.02330    0.28755
 32 Pd   -0.02473    0.04046    0.22113
 33 Pd   -0.03141   -0.02231    0.01693
 34 Pd    0.14019   -0.06161   -0.10118
 35 Au    0.09349   -0.04209    0.21956
 36 Pd    0.03518   -0.05334   -0.08034
 37 Pd   -0.16909    0.06394   -0.19205
 38 Pd   -0.28844    0.04820   -0.21957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.318920   -0.000696   10.077639    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095510    2.185210   10.115050    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584363    4.070331   10.899770    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791061    1.810574   10.825432    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278859    3.684722   11.617328    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465772    1.455195   11.633830    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959774    3.305167   12.555345    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179549    1.105091   12.555323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697407    2.937031   13.377644    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904885    0.738713   13.349772    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390825    2.564610   14.208791    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587528    0.362917   14.193401    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050812    2.199722   14.974188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258378    0.003353   14.987207    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813327    1.841941   15.794416    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595680    4.012634   15.801962    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493234    1.459734   16.613832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277259    3.663064   16.617339    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172602    1.127355   17.481586    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971152    3.278494   17.538248    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938003    0.723744   18.277458    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725699    2.894278   18.255767    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586591    0.372220   19.050973    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374457    2.566078   19.028696    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860527    4.379923   10.021309    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682556    6.584292   10.093862    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350289    6.229967   10.898511    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051284    5.852283   11.712792    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760645    5.496131   12.531467    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503570    5.123330   13.355743    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180570    4.782527   14.194634    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.663135    6.602629   14.986886    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850210    4.384826   14.957367    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401647    6.224386   15.805094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071447    5.873584   16.611512    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.789659    5.504111   17.569480    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512569    5.107698   18.245066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128164    4.781610   19.010459    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.896118    6.969573   18.992355    ( 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 07:26:00  -116.651453  -1.98
iter:   2 07:26:52  -143.912301  -1.32  -1.91
iter:   3 07:27:35  -116.344004  -1.94  -1.51
iter:   4 07:28:28  -113.269022  -2.44  -2.06
iter:   5 07:29:22  -112.937531  -3.05  -2.52
iter:   6 07:30:12  -112.939458  -3.85  -2.82
iter:   7 07:31:05  -112.912200c -4.17  -2.88
iter:   8 07:31:58  -112.905074c -4.50  -2.99
iter:   9 07:32:45  -112.900748c -4.43  -3.07
iter:  10 07:33:39  -112.896051c -4.63  -3.24
iter:  11 07:34:20  -112.895493c -5.33  -3.45
iter:  12 07:35:17  -112.897109c -5.26  -3.51
iter:  13 07:36:07  -112.895405c -5.13  -3.36
iter:  14 07:36:54  -112.895187c -5.82  -3.75
iter:  15 07:37:41  -112.895205c -6.01  -3.73
iter:  16 07:38:30  -112.894766c -5.82  -3.92
iter:  17 07:39:21  -112.894802c -6.33  -4.16c
iter:  18 07:40:02  -112.894772c -6.65  -4.23c
iter:  19 07:41:03  -112.894727c -6.94  -4.25c
iter:  20 07:41:44  -112.894816c -7.08  -4.30c
iter:  21 07:42:31  -112.894755c -7.03  -4.37c
iter:  22 07:43:13  -112.894788c -7.37  -4.50c
iter:  23 07:44:00  -112.894779c -7.37  -4.58c
iter:  24 07:44:48  -112.894815c -7.55c -4.66c

Converged after 24 iterations.

Dipole moment: (1.262431, -0.076742, 0.098668) |e|*Ang

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

Kinetic:       -197.282636
Potential:      +29.650798
External:        +0.000000
XC:             +58.584132
Entropy (-ST):   -2.188654
Local:           -2.752782
--------------------------
Free energy:   -113.989141
Extrapolated:  -112.894815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40299    1.40281
  0   291     -0.38091    1.30643
  0   292     -0.36049    1.21130
  0   293     -0.33435    1.08361

  1   290     -0.37788    1.29265
  1   291     -0.35725    1.19575
  1   292     -0.32121    1.01813
  1   293     -0.30200    0.92221


Fermi level: -0.31759

No gap

Forces in eV/Ang:
  0 Au    0.10489   -0.02110    0.05245
  1 Pd    0.04957   -0.04537    0.06004
  2 Pd   -0.07790   -0.03074    0.03629
  3 Au    0.05307    0.04466   -0.05478
  4 Au   -0.03755   -0.03119   -0.06042
  5 Au    0.00743    0.01950   -0.04582
  6 Pd    0.01236    0.01706   -0.00524
  7 Pd   -0.09188    0.03130    0.05750
  8 Pd    0.01992   -0.01169   -0.07158
  9 Pd   -0.02462    0.03500    0.06809
 10 Pd   -0.01040    0.01323   -0.15139
 11 Pd    0.01428    0.04392   -0.07640
 12 Pd    0.07038   -0.00512    0.11391
 13 Pd    0.06208   -0.01477    0.01034
 14 Pd   -0.08228    0.00905    0.02407
 15 Pd   -0.06587    0.05721    0.01042
 16 Pd    0.03131   -0.01626   -0.06911
 17 Pd    0.07089   -0.03656   -0.10404
 18 Pd    0.13800   -0.02641   -0.01415
 19 Au    0.10115    0.02441    0.10280
 20 Pd    0.01903   -0.04195    0.02533
 21 Pd   -0.00709    0.00538    0.00259
 22 Pd   -0.08072    0.01825   -0.03257
 23 Pd   -0.00643    0.04452   -0.01736
 24 Au   -0.01957   -0.02867   -0.02640
 25 Pd   -0.01108   -0.01019    0.04588
 26 Pd    0.01200    0.05348    0.02315
 27 Pd   -0.01808    0.02540   -0.01800
 28 Pd   -0.02646    0.01213    0.05747
 29 Pd   -0.01510    0.00375    0.04522
 30 Pd   -0.01211   -0.05109   -0.09196
 31 Au   -0.04169   -0.03609    0.05884
 32 Pd    0.03189    0.00850    0.16637
 33 Pd   -0.03549   -0.00097   -0.04177
 34 Pd    0.13639   -0.09770   -0.10070
 35 Au    0.01479   -0.03486    0.12942
 36 Pd   -0.05665   -0.00386   -0.01853
 37 Pd   -0.06788    0.03758   -0.04826
 38 Pd   -0.15887    0.03822   -0.03636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.347604   -0.004496   10.089215    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109589    2.174132   10.137899    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569503    4.074995   10.909593    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799915    1.813815   10.800684    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271498    3.683390   11.584548    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462108    1.457127   11.608224    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959234    3.309812   12.559708    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162976    1.112370   12.571787    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703720    2.935287   13.371240    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904698    0.747177   13.360561    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391683    2.566916   14.191626    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590150    0.369789   14.186389    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056442    2.199535   14.992976    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263714    0.001750   14.990552    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803610    1.846582   15.797543    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585245    4.020016   15.804764    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500793    1.455026   16.600492    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289553    3.656987   16.598252    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195871    1.129523   17.488503    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989114    3.278184   17.579440    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.952674    0.713603   18.284984    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.733851    2.885629   18.254216    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572379    0.377201   19.037686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371109    2.574111   19.012210    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.855122    4.370469   10.005338    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685092    6.579446   10.108385    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343731    6.240160   10.905390    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042699    5.854659   11.710882    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753787    5.497651   12.540292    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507468    5.121258   13.365722    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178353    4.778618   14.186699    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654563    6.598091   15.002118    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850779    4.384387   14.982462    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399566    6.222981   15.798921    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095479    5.859143   16.590842    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798751    5.499570   17.622381    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510050    5.101419   18.237073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103393    4.792988   18.983844    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.848522    6.978530   18.963223    ( 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 07:45:49  -113.764545  -2.04
iter:   2 07:46:35  -122.663817  -1.98  -2.26
iter:   3 07:47:22  -113.480876  -2.46  -1.77
iter:   4 07:48:03  -112.977974  -3.11  -2.40
iter:   5 07:48:51  -112.964130  -3.84  -2.94
iter:   6 07:49:34  -112.963402c -4.28  -3.02
iter:   7 07:50:20  -112.960052c -4.39  -3.05
iter:   8 07:51:06  -112.957002c -4.54  -3.19
iter:   9 07:51:49  -112.955659c -4.83  -3.35
iter:  10 07:52:37  -112.954032c -5.25  -3.36
iter:  11 07:53:19  -112.953253c -5.23  -3.57
iter:  12 07:54:06  -112.953314c -5.33  -3.68
iter:  13 07:54:53  -112.953261c -5.81  -3.80
iter:  14 07:55:35  -112.953113c -6.14  -3.91
iter:  15 07:56:21  -112.953154c -6.16  -3.94
iter:  16 07:57:03  -112.952886c -6.41  -4.05c
iter:  17 07:57:51  -112.953018c -6.59  -4.05c
iter:  18 07:58:39  -112.953007c -6.84  -4.14c
iter:  19 07:59:22  -112.953047c -6.74  -4.22c
iter:  20 08:00:11  -112.953057c -7.04  -4.31c
iter:  21 08:00:52  -112.953030c -7.40c -4.36c

Converged after 21 iterations.

Dipole moment: (1.606778, -0.159487, 0.105163) |e|*Ang

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

Kinetic:       -197.017953
Potential:      +29.327755
External:        +0.000000
XC:             +58.546794
Entropy (-ST):   -2.171864
Local:           -2.723695
--------------------------
Free energy:   -114.038962
Extrapolated:  -112.953030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41811    1.41979
  0   291     -0.39295    1.31097
  0   292     -0.36797    1.19423
  0   293     -0.34837    1.09840

  1   290     -0.38943    1.29500
  1   291     -0.36951    1.20164
  1   292     -0.32914    1.00258
  1   293     -0.31141    0.91415


Fermi level: -0.32862

No gap

Forces in eV/Ang:
  0 Au    0.01262   -0.01883    0.01260
  1 Pd    0.00880   -0.02077   -0.00892
  2 Pd   -0.02196   -0.01045    0.00979
  3 Au    0.01586   -0.01080    0.03819
  4 Au   -0.01620    0.01522    0.01135
  5 Au    0.04794   -0.01307   -0.01507
  6 Pd    0.01754    0.00482    0.00716
  7 Pd    0.00257    0.02191    0.01635
  8 Pd   -0.04700    0.00289   -0.02173
  9 Pd   -0.05382    0.01092    0.01012
 10 Pd   -0.02088    0.01979   -0.08244
 11 Pd    0.00523    0.02256   -0.04903
 12 Pd    0.06060    0.00866    0.03396
 13 Pd    0.02700   -0.00214   -0.01688
 14 Pd   -0.00220   -0.03815    0.01891
 15 Pd    0.00213   -0.03033   -0.00629
 16 Pd    0.02645    0.00140   -0.03362
 17 Pd    0.01246   -0.02369   -0.04845
 18 Pd    0.04628   -0.03356    0.01409
 19 Au    0.00879    0.03181    0.05404
 20 Pd   -0.07553   -0.01635    0.02036
 21 Pd   -0.00832    0.02294    0.01854
 22 Pd   -0.03451   -0.01709   -0.03984
 23 Pd    0.02596    0.01795    0.00322
 24 Au   -0.01866    0.01412    0.03878
 25 Pd    0.01740    0.02355    0.05940
 26 Pd    0.01510    0.00984    0.02016
 27 Pd    0.01424   -0.00376   -0.03162
 28 Pd   -0.02182    0.00232    0.03712
 29 Pd   -0.04862    0.04382   -0.03037
 30 Pd    0.01577   -0.02822   -0.12297
 31 Au    0.01085   -0.04154    0.03125
 32 Pd    0.05019   -0.03582    0.04253
 33 Pd    0.03425    0.00343   -0.04217
 34 Pd    0.00402   -0.02550   -0.02072
 35 Au   -0.05497    0.04614    0.04757
 36 Pd   -0.04619    0.00303   -0.00415
 37 Pd    0.01779    0.00912    0.02424
 38 Pd   -0.01742    0.03279    0.07160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.355358   -0.007327   10.092993    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113714    2.169488   10.142572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564174    4.075932   10.913040    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803129    1.812670   10.799276    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268068    3.685157   11.577586    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466419    1.456075   11.600120    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960959    3.311254   12.561322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160148    1.116502   12.577001    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699921    2.934947   13.367853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899498    0.750470   13.362560    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389922    2.569625   14.179860    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591241    0.373464   14.180106    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063287    2.200755   15.000358    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266900    0.001433   14.989609    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802279    1.843436   15.800572    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583626    4.017859   15.805114    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505427    1.454015   16.594560    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293160    3.653427   16.589506    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205043    1.126764   17.492446    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993232    3.281295   17.595451    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.947925    0.709439   18.288695    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.735685    2.885435   18.255647    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566043    0.376348   19.029674    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373230    2.577511   19.007844    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.851841    4.369880   10.005963    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688156    6.580849   10.118784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342985    6.243227   10.909380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042374    5.854420   11.706972    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749524    5.497806   12.545039    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503945    5.125264   13.363872    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179496    4.775405   14.172308    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653920    6.592614   15.010547    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856014    4.380150   14.991946    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403619    6.222889   15.793376    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100162    5.854092   16.584560    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.794905    5.504321   17.640232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505398    5.099883   18.234365    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099446    4.796613   18.979612    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.835692    6.984221   18.963516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:01:56  -113.144128  -2.81
iter:   2 08:02:43  -116.101081  -2.60  -2.57
iter:   3 08:03:26  -113.015284  -3.03  -1.97
iter:   4 08:04:11  -112.973124  -3.86  -2.93
iter:   5 08:04:58  -112.971162c -4.72  -3.27
iter:   6 08:05:40  -112.970057c -5.08  -3.38
iter:   7 08:06:27  -112.969371c -5.05  -3.48
iter:   8 08:07:09  -112.969404c -5.46  -3.73
iter:   9 08:07:56  -112.969244c -5.85  -3.83
iter:  10 08:08:42  -112.969278c -5.92  -3.74
iter:  11 08:09:24  -112.969008c -5.99  -3.91
iter:  12 08:10:11  -112.968870c -6.50  -4.11c
iter:  13 08:10:52  -112.968885c -6.65  -4.21c
iter:  14 08:11:39  -112.968708c -6.81  -4.31c
iter:  15 08:12:21  -112.968704c -7.01  -4.52c
iter:  16 08:13:07  -112.968730c -7.36  -4.57c
iter:  17 08:13:53  -112.968677c -7.57c -4.61c

Converged after 17 iterations.

Dipole moment: (1.563279, -0.227880, 0.112179) |e|*Ang

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

Kinetic:       -196.493292
Potential:      +28.821482
External:        +0.000000
XC:             +58.508540
Entropy (-ST):   -2.166104
Local:           -2.722354
--------------------------
Free energy:   -114.051729
Extrapolated:  -112.968677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42124    1.42891
  0   291     -0.39419    1.31250
  0   292     -0.36809    1.19048
  0   293     -0.35084    1.10618

  1   290     -0.39017    1.29427
  1   291     -0.37164    1.20753
  1   292     -0.32870    0.99587
  1   293     -0.31123    0.90880


Fermi level: -0.32952

No gap

Forces in eV/Ang:
  0 Au    0.00620   -0.00777    0.00428
  1 Pd    0.00110   -0.01008   -0.00172
  2 Pd   -0.01315   -0.01886    0.00245
  3 Au    0.01980    0.00123    0.03847
  4 Au   -0.00260    0.00533    0.00585
  5 Au    0.02158   -0.00054   -0.01183
  6 Pd    0.00774   -0.00218    0.00595
  7 Pd    0.01361    0.01254    0.00636
  8 Pd   -0.02356    0.00127   -0.00428
  9 Pd   -0.03766    0.00234    0.03761
 10 Pd   -0.01002    0.01772   -0.03620
 11 Pd    0.01040    0.01774   -0.03188
 12 Pd    0.02732   -0.00526    0.01983
 13 Pd    0.01749    0.00131   -0.01253
 14 Pd    0.00743   -0.03544    0.02993
 15 Pd    0.01533   -0.02744   -0.00481
 16 Pd    0.02331    0.00589   -0.02491
 17 Pd    0.00470   -0.00169   -0.03360
 18 Pd    0.00385   -0.00814    0.00440
 19 Au    0.00484    0.00863    0.02730
 20 Pd   -0.03164    0.00743    0.00718
 21 Pd   -0.01909    0.00971   -0.00473
 22 Pd   -0.02762   -0.01556   -0.06471
 23 Pd    0.01231    0.00725   -0.03354
 24 Au    0.00234   -0.00077    0.04747
 25 Pd   -0.00028    0.01289    0.04529
 26 Pd    0.01941    0.00963    0.00774
 27 Pd    0.01404    0.00835   -0.02319
 28 Pd   -0.01826    0.00777    0.04074
 29 Pd   -0.04495    0.02961   -0.00981
 30 Pd    0.02083   -0.00666   -0.05478
 31 Au    0.01768   -0.02670    0.00280
 32 Pd    0.01913   -0.02578    0.01816
 33 Pd    0.02279   -0.01256   -0.03417
 34 Pd   -0.01348   -0.00819   -0.01225
 35 Au   -0.04572    0.01091    0.02747
 36 Pd   -0.02378    0.00105   -0.03545
 37 Pd    0.00713    0.01071   -0.00923
 38 Pd   -0.01003    0.02203    0.04084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.365519   -0.011037   10.097943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119120    2.163402   10.148696    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557191    4.077160   10.917558    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807340    1.811170   10.797430    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263574    3.687472   11.568462    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472069    1.454696   11.589499    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963221    3.313144   12.563437    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156443    1.121917   12.583834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694942    2.934501   13.363414    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892682    0.754786   13.365179    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387615    2.573174   14.164442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592670    0.378280   14.171872    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072257    2.202353   15.010033    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271076    0.001017   14.988373    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800535    1.839314   15.804541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581504    4.015032   15.805573    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511499    1.452690   16.586786    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297886    3.648761   16.578045    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217061    1.123148   17.497613    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998629    3.285371   17.616434    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941702    0.703982   18.293558    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.738089    2.885181   18.257523    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557741    0.375230   19.019175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376009    2.581966   19.002121    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847541    4.369108   10.006782    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692171    6.582688   10.132413    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342007    6.247248   10.914610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041948    5.854106   11.701848    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743937    5.498010   12.551260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499328    5.130514   13.361448    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180994    4.771194   14.153448    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653078    6.585437   15.021592    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862876    4.374598   15.004374    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408931    6.222768   15.786110    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106301    5.847473   16.576327    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.789865    5.510547   17.663626    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499301    5.097871   18.230816    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094274    4.801364   18.974066    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.818879    6.991680   18.963899    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:15:02  -113.054011  -2.59
iter:   2 08:15:44  -113.801859  -3.06  -2.73
iter:   3 08:16:30  -113.009997  -3.39  -2.26
iter:   4 08:17:11  -112.984588  -4.17  -2.93
iter:   5 08:17:59  -112.981225c -4.74  -3.15
iter:   6 08:18:43  -112.980173c -4.88  -3.31
iter:   7 08:19:26  -112.979486c -4.92  -3.40
iter:   8 08:20:13  -112.979302c -5.34  -3.65
iter:   9 08:20:55  -112.978885c -5.61  -3.76
iter:  10 08:21:43  -112.979370c -5.71  -3.86
iter:  11 08:22:22  -112.978823c -6.00  -3.79
iter:  12 08:23:09  -112.978681c -6.36  -4.07c
iter:  13 08:23:57  -112.978795c -6.48  -4.17c
iter:  14 08:24:40  -112.978561c -6.58  -4.20c
iter:  15 08:25:27  -112.978545c -6.84  -4.44c
iter:  16 08:26:08  -112.978619c -7.25  -4.49c
iter:  17 08:26:56  -112.978554c -7.32  -4.47c
iter:  18 08:27:43  -112.978568c -7.52c -4.56c

Converged after 18 iterations.

Dipole moment: (1.501089, -0.320108, 0.120593) |e|*Ang

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

Kinetic:       -196.372175
Potential:      +28.695656
External:        +0.000000
XC:             +58.499018
Entropy (-ST):   -2.157774
Local:           -2.722180
--------------------------
Free energy:   -114.057455
Extrapolated:  -112.978568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42709    1.43807
  0   291     -0.39817    1.31427
  0   292     -0.37048    1.18469
  0   293     -0.35648    1.11630

  1   290     -0.39396    1.29514
  1   291     -0.37672    1.21462
  1   292     -0.33093    0.98906
  1   293     -0.31353    0.90238


Fermi level: -0.33312

No gap

Forces in eV/Ang:
  0 Au   -0.00593    0.00123   -0.02725
  1 Pd   -0.01397    0.00916   -0.00668
  2 Pd    0.00388   -0.02001   -0.01368
  3 Au    0.01732    0.01016    0.03508
  4 Au    0.02169   -0.00051   -0.00414
  5 Au   -0.00709    0.00980   -0.00851
  6 Pd   -0.00653   -0.01247    0.00030
  7 Pd    0.03751    0.00456   -0.01175
  8 Pd   -0.00202   -0.00260    0.02757
  9 Pd   -0.01844   -0.01224    0.06849
 10 Pd   -0.00160    0.02038    0.02653
 11 Pd    0.01350    0.00992   -0.00553
 12 Pd   -0.01229   -0.01789   -0.00186
 13 Pd    0.00223    0.00799   -0.00169
 14 Pd    0.03014   -0.04012    0.03869
 15 Pd    0.04133   -0.03595   -0.00784
 16 Pd    0.02369    0.01246   -0.00926
 17 Pd   -0.00626    0.02354   -0.00545
 18 Pd   -0.06231    0.02543    0.00733
 19 Au   -0.01542   -0.01629   -0.00167
 20 Pd    0.00675    0.03852    0.00700
 21 Pd   -0.02352   -0.00313   -0.01390
 22 Pd   -0.00734   -0.01509   -0.06464
 23 Pd    0.00677   -0.00777   -0.04798
 24 Au    0.02195   -0.01824    0.04704
 25 Pd   -0.01833   -0.00022    0.01846
 26 Pd    0.02677    0.00040   -0.01194
 27 Pd    0.01329    0.01422   -0.02078
 28 Pd   -0.00948    0.01442    0.04303
 29 Pd   -0.04115    0.01963    0.01048
 30 Pd    0.02370    0.01948    0.02360
 31 Au    0.02912   -0.01006   -0.03505
 32 Pd   -0.01598   -0.01742   -0.01525
 33 Pd    0.01770   -0.03230   -0.02956
 34 Pd   -0.04226    0.01780    0.01026
 35 Au   -0.04425   -0.02285    0.01024
 36 Pd    0.01149   -0.00132   -0.04766
 37 Pd   -0.00217    0.01017   -0.01705
 38 Pd    0.00542    0.01813    0.03610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.366211   -0.011575   10.096072    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118433    2.163407   10.148584    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556344    4.074950   10.916967    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809730    1.812186   10.801587    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264792    3.687458   11.567770    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472716    1.455657   11.587900    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963234    3.312105   12.563167    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159338    1.123311   12.583365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693777    2.933900   13.364618    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889757    0.754421   13.371758    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386995    2.575808   14.163442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594237    0.380140   14.169374    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072879    2.200981   15.011863    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272238    0.001718   14.988039    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802916    1.834545   15.809339    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584958    4.011403   15.805133    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514783    1.453686   16.584822    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298158    3.650296   16.575672    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213174    1.124506   17.498715    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998045    3.284830   17.618616    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940574    0.706775   18.294738    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.735862    2.885277   18.256515    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555622    0.373477   19.011331    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377290    2.581941   18.997065    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849029    4.367446   10.012340    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690924    6.583122   10.136452    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344728    6.247993   10.914321    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043590    5.855556   11.698781    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741957    5.499283   12.556039    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494511    5.133308   13.361674    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183397    4.772103   14.151948    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655672    6.582988   15.020906    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862838    4.372133   15.005792    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411367    6.219635   15.782026    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103296    5.847911   16.576066    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.784356    5.509418   17.666795    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499023    5.097628   18.225671    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093805    4.802936   18.972346    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.817432    6.994705   18.968705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:28:45  -113.018992  -3.39
iter:   2 08:29:32  -113.236448  -3.58  -2.98
iter:   3 08:30:21  -113.012179c -3.83  -2.49
iter:   4 08:31:01  -112.984759c -4.69  -2.98
iter:   5 08:31:48  -112.983654c -5.44  -3.54
iter:   6 08:32:29  -112.983448c -5.67  -3.71
iter:   7 08:33:17  -112.983397c -5.63  -3.83
iter:   8 08:34:03  -112.983332c -6.09  -4.04c
iter:   9 08:34:43  -112.983284c -6.40  -4.13c
iter:  10 08:35:31  -112.983167c -6.43  -4.28c
iter:  11 08:36:10  -112.983243c -6.66  -4.03c
iter:  12 08:36:57  -112.983212c -7.07  -4.39c
iter:  13 08:37:40  -112.983170c -7.40c -4.57c

Converged after 13 iterations.

Dipole moment: (1.515552, -0.402460, 0.130980) |e|*Ang

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

Kinetic:       -195.883684
Potential:      +28.284350
External:        +0.000000
XC:             +58.429121
Entropy (-ST):   -2.157016
Local:           -2.734448
--------------------------
Free energy:   -114.061678
Extrapolated:  -112.983170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42594    1.43813
  0   291     -0.39692    1.31386
  0   292     -0.36959    1.18598
  0   293     -0.35584    1.11886

  1   290     -0.39261    1.29429
  1   291     -0.37540    1.21388
  1   292     -0.32896    0.98505
  1   293     -0.31207    0.90089


Fermi level: -0.33196

No gap

Forces in eV/Ang:
  0 Au   -0.00219   -0.00427   -0.02097
  1 Pd    0.00514    0.00040   -0.00978
  2 Pd    0.02258    0.00668   -0.00212
  3 Au   -0.01310   -0.01506    0.02450
  4 Au    0.00622    0.01236    0.00831
  5 Au    0.01134    0.00637   -0.00097
  6 Pd   -0.00853   -0.00597    0.01538
  7 Pd    0.00520    0.00231   -0.01003
  8 Pd    0.00174   -0.00278    0.03192
  9 Pd    0.01228   -0.00867    0.02526
 10 Pd    0.01512    0.00951    0.00502
 11 Pd    0.01566   -0.00243   -0.00442
 12 Pd   -0.01365   -0.00669    0.00530
 13 Pd   -0.00072    0.00493    0.00334
 14 Pd    0.01616   -0.01119    0.01521
 15 Pd    0.00153   -0.01506   -0.00507
 16 Pd    0.00603    0.00181   -0.01251
 17 Pd    0.01480    0.01417   -0.00169
 18 Pd   -0.02193   -0.00106   -0.00712
 19 Au   -0.03006   -0.01695   -0.01854
 20 Pd   -0.01228   -0.00148   -0.00241
 21 Pd   -0.00141    0.00201   -0.00627
 22 Pd    0.01257   -0.00485   -0.03688
 23 Pd   -0.01016    0.00063   -0.02649
 24 Au    0.01802   -0.00206    0.02364
 25 Pd    0.00149    0.00225    0.01473
 26 Pd   -0.00058   -0.00225   -0.00418
 27 Pd    0.00197    0.01415   -0.00664
 28 Pd   -0.00307   -0.00173    0.01839
 29 Pd    0.00392   -0.00684   -0.01779
 30 Pd    0.01513    0.01448    0.00969
 31 Au   -0.00737   -0.00235    0.02831
 32 Pd   -0.01506   -0.01347    0.00038
 33 Pd    0.00150   -0.01134   -0.02376
 34 Pd   -0.00563    0.01529    0.01007
 35 Au   -0.01246   -0.00479   -0.01624
 36 Pd   -0.00474    0.00310   -0.03297
 37 Pd   -0.01038    0.00837   -0.01482
 38 Pd   -0.01046    0.01773    0.01604

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.406    23.406   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.216   104.216   1.4% ||
Hamiltonian:                                18.656     0.073   0.0% |
 Atomic:                                     5.868     4.662   0.1% |
  XC Correction:                             1.206     1.206   0.0% |
 Calculate atomic Hamiltonians:              6.749     6.749   0.1% |
 Communicate:                                0.441     0.441   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 5.475     5.475   0.1% |
LCAO initialization:                        65.656     0.503   0.0% |
 LCAO eigensolver:                           6.926     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.801     0.801   0.0% |
  Orbital Layouts:                           0.562     0.562   0.0% |
  Potential matrix:                          5.445     5.445   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              56.678    56.678   0.8% |
 Set positions (LCAO WFS):                   1.548     0.390   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.762     0.762   0.0% |
  ST tci:                                    0.306     0.306   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.542     0.542   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                                7146.841   461.806   6.2% |-|
 Davidson:                                5775.638  1108.381  15.0% |-----|
  Apply H:                                 561.311   549.625   7.4% |--|
   HMM T:                                   11.686    11.686   0.2% |
  Subspace diag:                           989.944     0.050   0.0% |
   calc_h_matrix:                          728.038   172.686   2.3% ||
    Apply H:                               555.352   543.341   7.3% |--|
     HMM T:                                 12.011    12.011   0.2% |
   diagonalize:                             20.961    20.961   0.3% |
   rotate_psi:                             240.895   240.895   3.3% ||
  calc. matrices:                         2164.045  1059.159  14.3% |-----|
   Apply H:                               1104.887  1081.664  14.6% |-----|
    HMM T:                                  23.222    23.222   0.3% |
  diagonalize:                             473.554   473.554   6.4% |--|
  rotate_psi:                              478.403   478.403   6.5% |--|
 Density:                                  526.518     0.009   0.0% |
  Atomic density matrices:                   1.576     1.576   0.0% |
  Mix:                                     194.002   194.002   2.6% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          330.797   330.788   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              362.505     1.625   0.0% |
  Atomic:                                   86.903    60.167   0.8% |
   XC Correction:                           26.736    26.736   0.4% |
  Calculate atomic Hamiltonians:           147.249   147.249   2.0% ||
  Communicate:                               6.979     6.979   0.1% |
  Poisson:                                   1.008     1.008   0.0% |
  XC 3D grid:                              118.742   118.742   1.6% ||
 Orthonormalize:                            20.373     0.003   0.0% |
  calc_s_matrix:                             3.506     3.506   0.0% |
  inverse-cholesky:                          0.343     0.343   0.0% |
  projections:                              11.231    11.231   0.2% |
  rotate_psi_s:                              5.289     5.289   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.964    38.964   0.5% |
-------------------------------------------------------------------
Total:                                              7398.360 100.0%

Memory usage: 923.26 MiB
Date: Mon Mar 27 08:37:56 2023
