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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 04:53:58 2023
Arch:   x86_64
Pid:    67649
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.43 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 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 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 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    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 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 04:55:51  -143.184934
iter:   2 04:56:33  -133.496520  -1.34  -1.21
iter:   3 04:57:13  -129.371992  -1.45  -1.27
iter:   4 04:57:56  -148.889508  -0.68  -1.31
iter:   5 04:58:38  -119.262726  -1.11  -1.37
iter:   6 04:59:20  -115.027486  -1.79  -1.77
iter:   7 05:00:03  -115.422555  -2.21  -1.76
iter:   8 05:00:43  -112.530726  -2.12  -1.82
iter:   9 05:01:24  -111.359540  -2.59  -1.90
iter:  10 05:02:07  -111.464227  -2.29  -1.99
iter:  11 05:02:49  -111.265468c -2.77  -2.11
iter:  12 05:03:31  -111.095183  -3.56  -2.20
iter:  13 05:04:14  -110.969716  -3.14  -2.28
iter:  14 05:04:55  -111.295223  -3.04  -2.43
iter:  15 05:05:37  -110.910984  -3.52  -2.32
iter:  16 05:06:19  -110.868175  -3.71  -2.61
iter:  17 05:07:01  -110.852637c -3.70  -2.87
iter:  18 05:07:42  -110.850198c -4.29  -3.05
iter:  19 05:08:24  -110.851299c -4.79  -3.07
iter:  20 05:09:05  -110.849257c -5.05  -3.11
iter:  21 05:09:47  -110.849341c -4.69  -3.19
iter:  22 05:10:31  -110.849291c -5.48  -3.50
iter:  23 05:11:11  -110.848702c -5.85  -3.52
iter:  24 05:11:53  -110.848800c -5.78  -3.70
iter:  25 05:12:37  -110.848956c -6.13  -3.83
iter:  26 05:13:18  -110.849272c -6.12  -3.90
iter:  27 05:14:00  -110.849051c -6.86  -3.95
iter:  28 05:14:42  -110.849233c -6.69  -4.05c
iter:  29 05:15:24  -110.849061c -6.85  -4.03c
iter:  30 05:16:07  -110.848993c -7.02  -4.19c
iter:  31 05:16:49  -110.848977c -7.19  -4.35c
iter:  32 05:17:33  -110.848992c -7.01  -4.47c
iter:  33 05:18:14  -110.849101c -7.51c -4.56c

Converged after 33 iterations.

Dipole moment: (0.798049, 0.404860, -0.134632) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -175.052098
Potential:      +16.524445
External:        +0.000000
XC:             +51.322420
Entropy (-ST):   -2.094099
Local:           -2.596819
--------------------------
Free energy:   -111.896151
Extrapolated:  -110.849101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.38352    1.41155
  0   288     -0.37351    1.36913
  0   289     -0.35057    1.26616
  0   290     -0.32589    1.14820

  1   287     -0.38663    1.42439
  1   288     -0.36617    1.33701
  1   289     -0.35088    1.26760
  1   290     -0.31039    1.07168


Fermi level: -0.29603

No gap

Forces in eV/Ang:
  0 Pd    0.27264    0.04273    0.60211
  1 Pd    0.12137   -0.17235    0.21841
  2 Pd   -0.13188    0.07785   -0.27908
  3 Pd    0.03149   -0.07676   -0.11613
  4 Au   -0.01124   -0.00396   -1.00518
  5 Pd   -0.08588   -0.30754   -0.47493
  6 Au   -0.04016    0.02185   -0.11116
  7 Pd   -0.03800   -0.34899   -0.17879
  8 Au   -0.19378   -0.19052   -0.02313
  9 Pd   -0.07696   -0.12526    0.05455
 10 Au    0.28130   -0.29143    0.21315
 11 Pd    0.01818   -0.22473   -0.08143
 12 Pd    0.01044   -0.24463    0.02659
 13 Pd    0.24051   -0.17751   -0.22250
 14 Pd   -0.15082   -0.10058    0.02363
 15 Pd   -0.17827    0.28841    0.35177
 16 Au   -0.13556    0.14559    0.14732
 17 Pd   -0.03499    0.04164    0.16482
 18 Pd    0.38672    0.14567    0.18024
 19 Au    0.11779   -0.26263    0.63916
 20 Pd    0.09511   -0.20047   -0.00299
 21 Pd    0.04271   -0.02198    0.03903
 22 Pd   -0.29883    0.04840    0.09579
 23 Pd    0.00575    0.21814   -0.11610
 24 Pd    0.07982    0.10028    0.10407
 25 Pd   -0.04943   -0.04222    0.10146
 26 Pd   -0.04414    0.21295   -0.17791
 27 Pd   -0.08038    0.19886   -0.32131
 28 Pd   -0.15342    0.31687   -0.06704
 29 Au   -0.06392    0.53495    0.05084
 30 Pd    0.19873    0.25585    0.15583
 31 Pd   -0.10142    0.10170    0.02289
 32 Pd    0.10008    0.14178   -0.08425
 33 Pd   -0.26544   -0.00758    0.06887
 34 Au   -0.04058   -0.17249   -0.10104
 35 Pd    0.42898    0.05302    0.22065
 36 Pd    0.02131   -0.05223   -0.11748
 37 Pd   -0.30229   -0.05253   -0.15291
 38 Au    0.02370    0.12244    0.09921

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306913    0.004273   10.129225    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086619    2.180977   10.090855    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574212    4.037841   10.860331    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795717    1.824168   10.876626    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278525    3.663291   11.606946    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476228    1.434721   11.659972    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.967882    3.299503   12.515574    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173265    1.064207   12.508810    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670606    2.911897   13.343602    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887455    0.720211   13.351370    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.410363    2.535438   14.186455    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589218    0.343896   14.156997    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075526    2.173749   14.987024    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303700   -0.017751   14.962115    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777486    1.821786   15.805954    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569573    4.058896   15.838768    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.471260    1.480034   16.637548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276150    3.667851   16.639298    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215737    1.113673   17.460066    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983677    3.271055   17.505957    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904662    0.712690   18.260968    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694255    2.928751   18.265169    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557517    0.371208   19.090070    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382808    2.586395   19.068882    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877296    4.406452   10.079421    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659204    6.590414   10.079160    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377818    6.249563   10.870449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.066443    5.881785   11.675333    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751388    5.527217   12.519986    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.478425    5.182656   13.350999    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196938    4.788378   14.180724    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654005    6.604806   14.986655    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879322    4.410602   14.975940    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.355688    6.227509   15.810477    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.070424    5.844649   16.612712    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809628    5.500832   17.464106    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486947    5.123939   18.249519    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146836    4.757540   19.065200    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.974268    6.973249   19.090413    ( 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 05:19:22  -116.732947  -1.35
iter:   2 05:20:09  -117.744311  -1.64  -1.85
iter:   3 05:20:55  -117.580714  -1.90  -1.87
iter:   4 05:21:38  -111.704213  -2.51  -1.82
iter:   5 05:22:25  -111.516623  -2.88  -2.34
iter:   6 05:23:12  -111.260346  -3.13  -2.33
iter:   7 05:23:58  -111.324777c -3.46  -2.55
iter:   8 05:24:42  -111.166716c -3.50  -2.49
iter:   9 05:25:28  -111.154268c -3.94  -2.82
iter:  10 05:26:15  -111.151484c -4.52  -2.95
iter:  11 05:27:01  -111.146589c -4.37  -3.02
iter:  12 05:27:46  -111.147436c -4.57  -3.17
iter:  13 05:28:31  -111.147166c -5.08  -3.31
iter:  14 05:29:18  -111.150218c -5.27  -3.32
iter:  15 05:30:04  -111.145612c -4.93  -3.29
iter:  16 05:30:51  -111.145531c -5.31  -3.64
iter:  17 05:31:37  -111.145629c -5.77  -3.78
iter:  18 05:32:23  -111.145445c -6.05  -3.84
iter:  19 05:33:09  -111.145565c -6.32  -3.95
iter:  20 05:33:55  -111.145414c -6.44  -4.00c
iter:  21 05:34:41  -111.145310c -6.44  -3.86
iter:  22 05:35:26  -111.145281c -6.92  -4.13c
iter:  23 05:36:14  -111.145281c -6.71  -4.20c
iter:  24 05:37:00  -111.145360c -6.68  -4.36c
iter:  25 05:37:47  -111.145338c -7.33  -4.56c
iter:  26 05:38:32  -111.145457c -7.35  -4.56c
iter:  27 05:39:17  -111.145387c -7.66c -4.47c

Converged after 27 iterations.

Dipole moment: (1.577173, 0.313128, -0.116108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -183.390553
Potential:      +23.612124
External:        +0.000000
XC:             +52.302383
Entropy (-ST):   -2.094720
Local:           -2.621981
--------------------------
Free energy:   -112.192748
Extrapolated:  -111.145387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39200    1.41698
  0   288     -0.37390    1.33949
  0   289     -0.35613    1.25868
  0   290     -0.32717    1.11928

  1   287     -0.38902    1.40460
  1   288     -0.37107    1.32693
  1   289     -0.34915    1.22582
  1   290     -0.31721    1.06995


Fermi level: -0.30320

No gap

Forces in eV/Ang:
  0 Pd    0.17551    0.00392    0.17726
  1 Pd    0.16915   -0.13789    0.02889
  2 Pd   -0.04461    0.03367   -0.02000
  3 Pd    0.02464   -0.02104   -0.10101
  4 Au   -0.19417    0.02693   -0.34098
  5 Pd   -0.07972    0.06966   -0.20800
  6 Au   -0.17671    0.04938    0.03507
  7 Pd   -0.04814    0.13750    0.00834
  8 Au    0.23378    0.04008   -0.00471
  9 Pd   -0.07543    0.09577   -0.04270
 10 Au   -0.00800    0.17777   -0.23585
 11 Pd    0.12415    0.05452   -0.02046
 12 Pd    0.06908    0.04361    0.03342
 13 Pd    0.01666   -0.04113    0.05792
 14 Pd   -0.06321    0.02676    0.00265
 15 Pd   -0.06536    0.00662   -0.07609
 16 Au    0.01568   -0.10332    0.02812
 17 Pd    0.05877   -0.03855   -0.03666
 18 Pd    0.02666   -0.03532    0.12937
 19 Au    0.12394    0.05533    0.32572
 20 Pd    0.09345   -0.10095    0.09407
 21 Pd   -0.01252   -0.03046    0.12047
 22 Pd   -0.06580    0.02626    0.05918
 23 Pd   -0.00837    0.04598    0.00145
 24 Pd    0.04358   -0.01766    0.03700
 25 Pd    0.10784   -0.05191   -0.00723
 26 Pd   -0.07629    0.05835   -0.16361
 27 Pd   -0.19254   -0.09704   -0.10744
 28 Pd   -0.01113   -0.06101   -0.00558
 29 Au    0.03427   -0.33740   -0.06772
 30 Pd   -0.05685   -0.09177   -0.15820
 31 Pd   -0.10769    0.02933    0.06630
 32 Pd    0.03675   -0.05235    0.09915
 33 Pd   -0.01162    0.03394    0.03989
 34 Au    0.15506    0.05127    0.10546
 35 Pd    0.01050    0.03691    0.19608
 36 Pd    0.02165   -0.00667    0.07671
 37 Pd   -0.15641    0.05932   -0.05289
 38 Au   -0.08381    0.05768   -0.08292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334251    0.005903   10.165927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109032    2.160664   10.100184    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565522    4.043797   10.850315    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799366    1.819664   10.862027    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256360    3.666211   11.540604    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464868    1.434004   11.623349    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946877    3.305669   12.516427    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166790    1.069971   12.504774    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691524    2.911107   13.342427    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876825    0.727504   13.348082    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.417290    2.547336   14.165843    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603697    0.343779   14.152429    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083590    2.171850   14.991526    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312267   -0.027319   14.962442    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766176    1.822000   15.806910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557257    4.067666   15.839992    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.469253    1.472457   16.644812    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281791    3.664672   16.639758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229498    1.113752   17.479641    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000902    3.269974   17.560398    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917826    0.695752   18.271471    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694035    2.924712   18.279813    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541796    0.375511   19.099396    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382026    2.597639   19.065815    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884421    4.407254   10.086480    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669965    6.583398   10.081170    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368004    6.262054   10.847086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042538    5.876398   11.654301    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745866    5.529168   12.517492    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.480503    5.159569   13.344792    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196070    4.785169   14.167256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639063    6.610936   14.994754    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886243    4.408655   14.984755    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.346995    6.231118   15.816883    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086745    5.845620   16.621769    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.822746    5.506461   17.492312    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489976    5.121734   18.254882    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120823    4.762754   19.054993    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965495    6.983147   19.083841    ( 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 05:40:27  -114.401468  -1.81
iter:   2 05:41:14  -121.214252  -1.71  -1.96
iter:   3 05:42:00  -113.537581  -2.04  -1.79
iter:   4 05:42:47  -111.572960  -2.81  -2.10
iter:   5 05:43:32  -111.337855  -3.27  -2.48
iter:   6 05:44:20  -111.278415  -3.91  -2.66
iter:   7 05:45:07  -111.267108c -4.16  -2.91
iter:   8 05:45:50  -111.264041c -4.39  -3.06
iter:   9 05:46:37  -111.261321c -4.62  -3.13
iter:  10 05:47:24  -111.259655c -5.15  -3.25
iter:  11 05:48:09  -111.262797c -5.25  -3.33
iter:  12 05:48:54  -111.258585c -4.97  -3.31
iter:  13 05:49:39  -111.258443c -5.40  -3.51
iter:  14 05:50:26  -111.258294c -5.83  -3.68
iter:  15 05:51:12  -111.258165c -5.60  -3.79
iter:  16 05:51:56  -111.258254c -6.18  -3.97
iter:  17 05:52:41  -111.258073c -6.54  -4.00
iter:  18 05:53:28  -111.258198c -6.61  -4.02c
iter:  19 05:54:14  -111.257972c -6.52  -4.11c
iter:  20 05:54:59  -111.257976c -6.85  -4.22c
iter:  21 05:55:45  -111.257961c -7.08  -4.32c
iter:  22 05:56:31  -111.257995c -7.10  -4.44c
iter:  23 05:57:18  -111.258051c -7.44c -4.68c

Converged after 23 iterations.

Dipole moment: (2.015073, 0.306590, -0.110144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -187.774634
Potential:      +27.179874
External:        +0.000000
XC:             +52.990368
Entropy (-ST):   -2.083895
Local:           -2.611711
--------------------------
Free energy:   -112.299998
Extrapolated:  -111.258051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40295    1.42922
  0   288     -0.37570    1.31193
  0   289     -0.36353    1.25598
  0   290     -0.33529    1.12004

  1   287     -0.39424    1.39301
  1   288     -0.37869    1.32535
  1   289     -0.35338    1.20798
  1   290     -0.32028    1.04555


Fermi level: -0.31117

No gap

Forces in eV/Ang:
  0 Pd    0.10375   -0.02766   -0.02686
  1 Pd    0.13480   -0.06904   -0.02425
  2 Pd   -0.04866    0.01109   -0.02910
  3 Pd    0.00165    0.05426   -0.00181
  4 Au   -0.08977   -0.02430   -0.23636
  5 Pd   -0.03545    0.08044   -0.10981
  6 Au   -0.01444    0.03556    0.04076
  7 Pd   -0.05810    0.13637    0.12341
  8 Au   -0.02513   -0.01786   -0.05804
  9 Pd    0.04983    0.02268   -0.00322
 10 Au    0.02841    0.03158   -0.09090
 11 Pd    0.00430    0.02801   -0.03040
 12 Pd   -0.01732    0.09464    0.08812
 13 Pd   -0.07852    0.05881    0.03148
 14 Pd    0.01158    0.02420    0.01264
 15 Pd    0.02614   -0.07235   -0.02017
 16 Au    0.05464   -0.02264   -0.08337
 17 Pd    0.06859   -0.04635   -0.12472
 18 Pd   -0.00005    0.02605    0.04970
 19 Au    0.02338    0.07559    0.16586
 20 Pd    0.02384   -0.00626    0.08063
 21 Pd    0.03782   -0.02127    0.07268
 22 Pd    0.03373    0.01735    0.04503
 23 Pd   -0.02604   -0.01640    0.01764
 24 Pd    0.00497   -0.05835    0.02938
 25 Pd    0.10384   -0.03414   -0.00154
 26 Pd   -0.07174    0.01936   -0.05138
 27 Pd   -0.12792   -0.08277   -0.00715
 28 Pd   -0.01316   -0.08083    0.02519
 29 Au    0.04158   -0.00935   -0.07851
 30 Pd   -0.04762   -0.03315   -0.05187
 31 Pd    0.01993   -0.03984    0.00828
 32 Pd   -0.02473   -0.08745    0.08502
 33 Pd    0.06874   -0.03205   -0.06519
 34 Au    0.06107   -0.02970    0.00558
 35 Pd   -0.04125   -0.00903    0.14654
 36 Pd   -0.01810   -0.03050    0.05771
 37 Pd   -0.06106    0.08416    0.00538
 38 Au   -0.10327    0.04856   -0.00967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367528    0.002948   10.188037    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142570    2.137693   10.104082    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551742    4.049515   10.836688    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801798    1.824978   10.853214    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.231819    3.663635   11.456834    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452688    1.441531   11.581649    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.934338    3.314471   12.521507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154020    1.088664   12.519633    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694039    2.904890   13.332330    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878629    0.732445   13.346934    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.429429    2.553154   14.145398    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611293    0.344591   14.144229    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084704    2.182085   15.007965    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307572   -0.025203   14.964043    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760438    1.824333   15.809725    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552928    4.064803   15.842946    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474835    1.467715   16.637272    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294681    3.656536   16.622833    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241932    1.120227   17.499335    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.014361    3.277279   17.621740    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929137    0.683824   18.289002    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700603    2.919145   18.298646    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.535196    0.380997   19.112318    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377634    2.603653   19.065362    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889738    4.399973   10.096019    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690553    6.574109   10.083458    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351447    6.274221   10.825428    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010058    5.863981   11.638437    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738817    5.522291   12.519275    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.487024    5.156019   13.330323    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191288    4.782513   14.155350    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633770    6.609046   15.000136    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887083    4.396165   15.000917    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.349688    6.227573   15.810585    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.103244    5.838620   16.625192    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.829030    5.508449   17.531938    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488834    5.115065   18.264612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094444    4.777637   19.048744    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945500    6.997314   19.080877    ( 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 05:58:26  -113.960367  -1.79
iter:   2 05:59:11  -114.340224  -1.88  -1.98
iter:   3 05:59:54  -113.956207  -2.33  -2.07
iter:   4 06:00:38  -111.474987  -2.94  -2.01
iter:   5 06:01:21  -111.357443  -3.85  -2.59
iter:   6 06:02:03  -111.353667c -3.93  -2.84
iter:   7 06:02:48  -111.343130c -4.29  -2.85
iter:   8 06:03:31  -111.332283c -4.11  -2.98
iter:   9 06:04:15  -111.329510c -4.53  -3.17
iter:  10 06:04:58  -111.329199c -5.04  -3.27
iter:  11 06:05:41  -111.327740c -4.89  -3.37
iter:  12 06:06:25  -111.327633c -5.38  -3.52
iter:  13 06:07:08  -111.327134c -5.71  -3.70
iter:  14 06:07:51  -111.327157c -5.62  -3.81
iter:  15 06:08:34  -111.327148c -6.12  -4.00
iter:  16 06:09:18  -111.326950c -6.34  -4.01c
iter:  17 06:10:02  -111.327088c -6.68  -4.13c
iter:  18 06:10:46  -111.327082c -6.81  -4.22c
iter:  19 06:11:31  -111.327183c -6.89  -4.28c
iter:  20 06:12:13  -111.327177c -7.18  -4.34c
iter:  21 06:12:55  -111.327182c -7.42c -4.39c

Converged after 21 iterations.

Dipole moment: (1.574023, -0.148186, -0.054083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -192.240861
Potential:      +30.773715
External:        +0.000000
XC:             +53.798837
Entropy (-ST):   -2.067261
Local:           -2.625244
--------------------------
Free energy:   -112.360813
Extrapolated:  -111.327182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42243    1.45325
  0   288     -0.38638    1.29909
  0   289     -0.37852    1.26288
  0   290     -0.35178    1.13469

  1   287     -0.40488    1.38081
  1   288     -0.39112    1.32053
  1   289     -0.36484    1.19815
  1   290     -0.32724    1.01281


Fermi level: -0.32468

No gap

Forces in eV/Ang:
  0 Pd    0.03931   -0.03296   -0.07484
  1 Pd    0.03717   -0.00923   -0.01803
  2 Pd   -0.01730   -0.01400   -0.01087
  3 Pd   -0.00084    0.05151    0.02586
  4 Au    0.04418   -0.06543   -0.09868
  5 Pd    0.03894    0.01325   -0.00048
  6 Au   -0.02288   -0.01623    0.02380
  7 Pd    0.02963    0.00135    0.04434
  8 Au   -0.02397    0.02783   -0.00127
  9 Pd   -0.01662   -0.00022    0.03154
 10 Au   -0.10297    0.04596   -0.05794
 11 Pd   -0.03687    0.05788   -0.04650
 12 Pd    0.01666    0.02244    0.07969
 13 Pd   -0.04051    0.01238    0.02722
 14 Pd    0.04149   -0.00414    0.07488
 15 Pd    0.06429   -0.06106   -0.01885
 16 Au    0.02975   -0.00404   -0.03009
 17 Pd    0.01659    0.00448   -0.01775
 18 Pd   -0.00732    0.01031   -0.01181
 19 Au   -0.02736    0.03378    0.05253
 20 Pd   -0.01641    0.04408    0.00143
 21 Pd    0.05287   -0.02886    0.00017
 22 Pd    0.06746   -0.00088   -0.04640
 23 Pd   -0.00777   -0.02485   -0.01224
 24 Pd   -0.04970   -0.02557   -0.01103
 25 Pd   -0.02070    0.02096    0.02786
 26 Pd    0.01908   -0.01914    0.01180
 27 Pd   -0.00003    0.00002    0.02311
 28 Pd   -0.02520    0.01810    0.05005
 29 Au   -0.00462    0.01612   -0.05883
 30 Pd   -0.01585    0.02184   -0.01195
 31 Pd    0.03946   -0.06079    0.01816
 32 Pd   -0.02389   -0.01865    0.05099
 33 Pd    0.07235   -0.02820   -0.01587
 34 Au   -0.01531   -0.01064   -0.02861
 35 Pd   -0.05210   -0.01806    0.03553
 36 Pd   -0.01580   -0.01792   -0.02415
 37 Pd    0.01617    0.04668    0.03012
 38 Au   -0.07535    0.02429    0.04574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380513   -0.001234   10.186960    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.154686    2.130733   10.103722    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.546489    4.049436   10.831936    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802483    1.831414   10.853304    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.230949    3.655731   11.424094    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454160    1.443904   11.570804    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.927472    3.314576   12.525113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154834    1.091996   12.526666    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693488    2.906938   13.330438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875785    0.733804   13.350232    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.420089    2.560437   14.133414    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609585    0.351360   14.136851    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087686    2.185926   15.020531    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303125   -0.024545   14.967335    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763169    1.824125   15.819202    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558465    4.058270   15.841663    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.478914    1.465874   16.633386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299227    3.655506   16.618262    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244822    1.122639   17.503207    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.015094    3.282070   17.643854    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930400    0.685264   18.293001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707957    2.914399   18.303163    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540282    0.382245   19.109881    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375943    2.603009   19.063403    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885466    4.395964   10.097036    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692379    6.574382   10.087444    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350063    6.275351   10.820865    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002422    5.861686   11.636220    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733985    5.523887   12.525192    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.487648    5.155612   13.320462    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188767    4.784638   14.150852    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.636016    6.602238   15.003989    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885175    4.391922   15.010341    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.357569    6.224012   15.808418    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.105634    5.836162   16.623135    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.825597    5.507236   17.545510    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487101    5.111600   18.263695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.089255    4.786017   19.050151    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.932510    7.003572   19.085293    ( 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 06:14:02  -111.632456  -2.71
iter:   2 06:14:45  -113.055457  -2.69  -2.47
iter:   3 06:15:27  -111.762886  -2.92  -2.13
iter:   4 06:16:10  -111.354186  -3.73  -2.43
iter:   5 06:16:53  -111.349836  -4.41  -3.16
iter:   6 06:17:38  -111.347476c -5.00  -3.28
iter:   7 06:18:21  -111.345667c -4.86  -3.39
iter:   8 06:19:03  -111.345497c -5.36  -3.61
iter:   9 06:19:47  -111.345115c -5.73  -3.71
iter:  10 06:20:31  -111.345128c -5.67  -3.81
iter:  11 06:21:14  -111.345326c -6.20  -4.02c
iter:  12 06:21:56  -111.344916c -6.40  -3.99
iter:  13 06:22:41  -111.344976c -6.40  -3.87
iter:  14 06:23:24  -111.344908c -6.66  -4.32c
iter:  15 06:24:09  -111.344930c -6.92  -4.48c
iter:  16 06:24:54  -111.344910c -7.40c -4.53c

Converged after 16 iterations.

Dipole moment: (1.284910, -0.240208, -0.040497) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.004941
Potential:      +32.233723
External:        +0.000000
XC:             +54.061767
Entropy (-ST):   -2.063067
Local:           -2.603926
--------------------------
Free energy:   -112.376444
Extrapolated:  -111.344910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42874    1.46037
  0   288     -0.39048    1.29722
  0   289     -0.38463    1.27030
  0   290     -0.35555    1.13105

  1   287     -0.40856    1.37725
  1   288     -0.39579    1.32120
  1   289     -0.36859    1.19450
  1   290     -0.33010    1.00458


Fermi level: -0.32919

No gap

Forces in eV/Ang:
  0 Pd    0.00511   -0.01746   -0.04729
  1 Pd    0.01112   -0.00878   -0.03636
  2 Pd   -0.00078   -0.00307   -0.01726
  3 Pd    0.01673    0.01216    0.03242
  4 Au    0.04098   -0.03511   -0.05665
  5 Pd    0.03732   -0.01256   -0.00835
  6 Au   -0.00067   -0.00622    0.02461
  7 Pd   -0.00338   -0.01058    0.01768
  8 Au   -0.07692    0.03303    0.00448
  9 Pd    0.00007    0.01082    0.03708
 10 Au    0.00090    0.00957   -0.02325
 11 Pd   -0.03986    0.02126   -0.02944
 12 Pd   -0.02452   -0.00357    0.03427
 13 Pd   -0.01254    0.03898    0.00061
 14 Pd    0.01973   -0.00757    0.04200
 15 Pd    0.02753   -0.01209   -0.00851
 16 Au    0.03449    0.00237   -0.03747
 17 Pd    0.00317   -0.00173    0.00109
 18 Pd   -0.00554   -0.01110    0.00061
 19 Au   -0.01665    0.01251    0.02894
 20 Pd   -0.00536    0.00714   -0.00223
 21 Pd    0.01625   -0.00597   -0.00758
 22 Pd    0.01064   -0.01069   -0.04722
 23 Pd    0.01354    0.00828   -0.01292
 24 Pd   -0.03841   -0.00743   -0.00230
 25 Pd   -0.00941    0.00456    0.02957
 26 Pd    0.01940   -0.01364   -0.00150
 27 Pd    0.02321    0.01311    0.00274
 28 Pd   -0.02743   -0.00629    0.02855
 29 Au    0.00489    0.03940   -0.04587
 30 Pd   -0.02294    0.00932   -0.02243
 31 Pd    0.03135   -0.04276    0.02757
 32 Pd    0.00261   -0.01754    0.02421
 33 Pd    0.01739   -0.01472   -0.02256
 34 Au   -0.00808   -0.00035    0.00123
 35 Pd   -0.02166   -0.00934    0.00983
 36 Pd   -0.00951    0.00435   -0.03370
 37 Pd    0.00389    0.01831    0.02737
 38 Au   -0.03100    0.00963    0.03383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.393239   -0.006585   10.182948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167711    2.121811   10.098032    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541858    4.049849   10.824625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806425    1.836819   10.857028    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.233564    3.645549   11.384815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459563    1.443702   11.557138    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.920569    3.314838   12.532011    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152992    1.094267   12.534263    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682165    2.913669   13.329457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873354    0.737835   13.358070    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416870    2.568053   14.118969    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603727    0.358972   14.126777    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085756    2.188066   15.034760    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298950   -0.017874   14.969558    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766580    1.822980   15.831872    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564724    4.053220   15.839357    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487575    1.463944   16.624739    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303739    3.653651   16.614757    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247270    1.122124   17.508755    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.015288    3.287511   17.670225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932304    0.684698   18.297124    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714999    2.910079   18.307101    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542849    0.381773   19.102000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377127    2.605649   19.059839    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877468    4.392026   10.098514    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694423    6.573903   10.095076    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350584    6.275511   10.814216    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997722    5.861099   11.632412    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725626    5.522849   12.533274    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.489654    5.158857   13.305329    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182620    4.786478   14.141860    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.640829    6.591503   15.012239    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885426    4.385276   15.021801    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364223    6.219727   15.803436    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108546    5.834700   16.623774    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.821358    5.505667   17.560024    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484747    5.109971   18.258621    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082782    4.795321   19.054374    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.917833    7.010496   19.092527    ( 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 06:26:00  -111.677691  -2.56
iter:   2 06:26:45  -113.539304  -2.56  -2.45
iter:   3 06:27:29  -111.786338  -2.87  -2.09
iter:   4 06:28:13  -111.375251  -3.60  -2.42
iter:   5 06:28:58  -111.362436  -4.34  -3.09
iter:   6 06:29:43  -111.359044c -4.74  -3.23
iter:   7 06:30:28  -111.357917c -4.79  -3.37
iter:   8 06:31:13  -111.356848c -5.20  -3.48
iter:   9 06:31:56  -111.358359c -5.55  -3.62
iter:  10 06:32:40  -111.356896c -5.66  -3.57
iter:  11 06:33:24  -111.356379c -5.43  -3.57
iter:  12 06:34:08  -111.356458c -6.14  -3.98
iter:  13 06:34:50  -111.356330c -6.52  -4.07c
iter:  14 06:35:35  -111.356303c -6.22  -4.14c
iter:  15 06:36:20  -111.356210c -6.77  -4.37c
iter:  16 06:37:04  -111.356484c -6.96  -4.47c
iter:  17 06:37:47  -111.356250c -7.25  -4.23c
iter:  18 06:38:32  -111.356243c -7.32  -4.65c
iter:  19 06:39:15  -111.356266c -7.68c -4.80c

Converged after 19 iterations.

Dipole moment: (0.733571, -0.574032, -0.001383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.595284
Potential:      +33.533703
External:        +0.000000
XC:             +54.346681
Entropy (-ST):   -2.058120
Local:           -2.612307
--------------------------
Free energy:   -112.385326
Extrapolated:  -111.356266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43457    1.46778
  0   288     -0.39293    1.29040
  0   289     -0.39007    1.27728
  0   290     -0.35793    1.12338

  1   287     -0.41222    1.37605
  1   288     -0.39921    1.31889
  1   289     -0.37150    1.18956
  1   290     -0.33260    0.99737


Fermi level: -0.33313

No gap

Forces in eV/Ang:
  0 Pd   -0.01350   -0.00066   -0.01278
  1 Pd   -0.00083   -0.00795   -0.00647
  2 Pd    0.01349   -0.00217    0.00388
  3 Pd    0.00698   -0.01460    0.03820
  4 Au    0.03222    0.00604   -0.00597
  5 Pd    0.01022   -0.01187    0.01968
  6 Au   -0.02100   -0.01595   -0.01068
  7 Pd    0.01370   -0.03087   -0.03643
  8 Au   -0.00229    0.01772    0.01449
  9 Pd   -0.02045   -0.00548    0.03524
 10 Au   -0.00133    0.00182   -0.00682
 11 Pd   -0.00790    0.01578   -0.01791
 12 Pd   -0.00206   -0.02364    0.00895
 13 Pd    0.00930   -0.01011   -0.00143
 14 Pd   -0.00927   -0.00725    0.01897
 15 Pd    0.00825    0.00417   -0.00691
 16 Au    0.00636    0.01304   -0.01748
 17 Pd    0.00355    0.01681    0.01480
 18 Pd    0.00851   -0.02079    0.01300
 19 Au   -0.01485   -0.01748   -0.00247
 20 Pd   -0.01411   -0.00518   -0.01213
 21 Pd   -0.00364    0.00785   -0.02552
 22 Pd   -0.00768   -0.00592   -0.04464
 23 Pd    0.02141    0.00898   -0.01042
 24 Pd   -0.01783    0.00355    0.01770
 25 Pd   -0.01692    0.00630    0.04918
 26 Pd    0.02280   -0.00769    0.00123
 27 Pd    0.03105    0.01777    0.00517
 28 Pd   -0.01071    0.01490    0.00813
 29 Au   -0.01309    0.01555   -0.02495
 30 Pd    0.01552    0.02964    0.01065
 31 Pd   -0.00231   -0.00003    0.01671
 32 Pd   -0.03046    0.01686    0.02285
 33 Pd   -0.00226   -0.00031   -0.02966
 34 Au   -0.00730   -0.01267   -0.00320
 35 Pd   -0.00316   -0.00366   -0.01306
 36 Pd    0.00053    0.00986   -0.03344
 37 Pd    0.00777   -0.00095    0.01598
 38 Au    0.01119   -0.00001    0.02744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.394031   -0.008164   10.178738    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.170366    2.119238   10.095294    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542612    4.049446   10.823847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808135    1.836745   10.862893    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.238473    3.643523   11.376816    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462542    1.442778   11.557385    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.916705    3.312863   12.532720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154374    1.091675   12.532311    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679020    2.917861   13.330994    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870572    0.738323   13.364190    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.415101    2.570604   14.114379    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601002    0.363229   14.122267    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084929    2.186280   15.039396    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298412   -0.016923   14.970368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766860    1.821989   15.837384    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567866    4.051734   15.837311    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490805    1.464836   16.620140    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305262    3.655152   16.615356    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247998    1.119310   17.511030    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.013086    3.287339   17.674731    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930742    0.684626   18.296558    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716365    2.909955   18.304797    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543452    0.380801   19.094365    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379934    2.606796   19.057928    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873014    4.391247   10.100629    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692789    6.574752   10.102602    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353681    6.274053   10.813371    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000724    5.862814   11.632954    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722558    5.523830   12.536506    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.488683    5.160931   13.298514    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182533    4.790065   14.140745    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642235    6.588416   15.016162    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881641    4.385358   15.027436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366322    6.218533   15.798514    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108201    5.833141   16.623556    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.818907    5.504641   17.561363    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484113    5.110820   18.253470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.083014    4.797620   19.057779    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.915422    7.011910   19.097582    ( 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 06:40:22  -111.373601  -3.33
iter:   2 06:41:08  -111.740707  -3.65  -3.08
iter:   3 06:41:51  -111.360016  -3.98  -2.41
iter:   4 06:42:35  -111.359289  -4.90  -3.56
iter:   5 06:43:19  -111.359260c -5.35  -3.60
iter:   6 06:44:03  -111.359139c -5.57  -3.70
iter:   7 06:44:48  -111.358934c -5.67  -3.83
iter:   8 06:45:31  -111.359040c -6.06  -3.99
iter:   9 06:46:14  -111.358918c -6.30  -4.11c
iter:  10 06:47:00  -111.359070c -6.41  -4.21c
iter:  11 06:47:45  -111.358998c -6.63  -4.35c
iter:  12 06:48:28  -111.359008c -7.08  -4.43c
iter:  13 06:49:11  -111.359016c -7.22  -4.51c
iter:  14 06:49:56  -111.358953c -7.21  -4.59c
iter:  15 06:50:40  -111.358975c -7.65c -4.71c

Converged after 15 iterations.

Dipole moment: (0.494681, -0.672248, 0.010004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.690454
Potential:      +33.619347
External:        +0.000000
XC:             +54.352996
Entropy (-ST):   -2.058468
Local:           -2.611630
--------------------------
Free energy:   -112.388209
Extrapolated:  -111.358975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43397    1.46652
  0   288     -0.39199    1.28738
  0   289     -0.39039    1.28003
  0   290     -0.35649    1.11768

  1   287     -0.41247    1.37836
  1   288     -0.39825    1.31586
  1   289     -0.37092    1.18810
  1   290     -0.33241    0.99784


Fermi level: -0.33284

No gap

Forces in eV/Ang:
  0 Pd   -0.01761    0.00345   -0.00322
  1 Pd    0.00071   -0.00866   -0.00565
  2 Pd    0.01076   -0.00563    0.00160
  3 Pd   -0.00127   -0.01758    0.02548
  4 Au    0.01031    0.01728    0.00254
  5 Pd   -0.00038    0.00045    0.01248
  6 Au   -0.00845   -0.00671    0.00336
  7 Pd   -0.00663   -0.00853   -0.02153
  8 Au   -0.00435    0.00914    0.02018
  9 Pd   -0.00366    0.00353    0.02089
 10 Au    0.03025    0.00002   -0.00254
 11 Pd    0.00715   -0.00083    0.00139
 12 Pd   -0.00943   -0.01309   -0.01298
 13 Pd    0.01130   -0.00241   -0.00613
 14 Pd   -0.01131    0.00514   -0.01188
 15 Pd   -0.01431    0.01396   -0.01005
 16 Au    0.00035    0.00868   -0.00506
 17 Pd   -0.00105    0.00181    0.00535
 18 Pd   -0.00372   -0.01142    0.01205
 19 Au   -0.00931   -0.02149   -0.00129
 20 Pd   -0.00284   -0.01216   -0.00415
 21 Pd   -0.00561    0.00841   -0.02061
 22 Pd   -0.00578    0.00060   -0.02871
 23 Pd    0.01100    0.00325   -0.01034
 24 Pd    0.00447    0.00216    0.01478
 25 Pd   -0.00163   -0.00495    0.02689
 26 Pd    0.01117   -0.00103   -0.00768
 27 Pd    0.01261    0.01072    0.00216
 28 Pd   -0.00214   -0.00733    0.00864
 29 Au   -0.00084    0.00231   -0.00009
 30 Pd    0.00675    0.00954    0.00424
 31 Pd   -0.01393    0.00457    0.00121
 32 Pd   -0.00472   -0.00110   -0.00768
 33 Pd   -0.01284    0.01255   -0.02550
 34 Au   -0.00779    0.01043    0.01982
 35 Pd    0.00704   -0.00530   -0.01053
 36 Pd    0.00975    0.00609   -0.01757
 37 Pd    0.00057   -0.00321    0.00477
 38 Au    0.01368   -0.00341    0.00876

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.777    22.777   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.867   102.867   1.5% ||
Hamiltonian:                                15.088     0.089   0.0% |
 Atomic:                                     2.618     1.587   0.0% |
  XC Correction:                             1.032     1.032   0.0% |
 Calculate atomic Hamiltonians:              7.663     7.663   0.1% |
 Communicate:                                0.051     0.051   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.611     4.611   0.1% |
LCAO initialization:                        56.538     0.390   0.0% |
 LCAO eigensolver:                           4.292     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.310     0.310   0.0% |
  Orbital Layouts:                           0.247     0.247   0.0% |
  Potential matrix:                          3.652     3.652   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              50.772    50.772   0.7% |
 Set positions (LCAO WFS):                   1.083     0.259   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.542     0.542   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.462     0.462   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6784.715   650.092   9.3% |---|
 Davidson:                                5248.109  1033.751  14.7% |-----|
  Apply H:                                 573.589   561.020   8.0% |--|
   HMM T:                                   12.569    12.569   0.2% |
  Subspace diag:                           901.907     0.049   0.0% |
   calc_h_matrix:                          667.240   129.329   1.8% ||
    Apply H:                               537.911   525.068   7.5% |--|
     HMM T:                                 12.843    12.843   0.2% |
   diagonalize:                             18.419    18.419   0.3% |
   rotate_psi:                             216.199   216.199   3.1% ||
  calc. matrices:                         1891.087   798.856  11.4% |----|
   Apply H:                               1092.231  1067.315  15.2% |-----|
    HMM T:                                  24.916    24.916   0.4% |
  diagonalize:                             433.622   433.622   6.2% |-|
  rotate_psi:                              414.154   414.154   5.9% |-|
 Density:                                  539.515     0.009   0.0% |
  Atomic density matrices:                   1.722     1.722   0.0% |
  Mix:                                     215.397   215.397   3.1% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          322.258   322.249   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              326.935     1.855   0.0% |
  Atomic:                                   59.268    38.027   0.5% |
   XC Correction:                           21.241    21.241   0.3% |
  Calculate atomic Hamiltonians:           166.433   166.433   2.4% ||
  Communicate:                               3.658     3.658   0.1% |
  Poisson:                                   1.083     1.083   0.0% |
  XC 3D grid:                               94.637    94.637   1.3% ||
 Orthonormalize:                            20.064     0.004   0.0% |
  calc_s_matrix:                             2.996     2.996   0.0% |
  inverse-cholesky:                          0.502     0.502   0.0% |
  projections:                              11.639    11.639   0.2% |
  rotate_psi_s:                              4.923     4.923   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.412    34.412   0.5% |
-------------------------------------------------------------------
Total:                                              7016.903 100.0%

Memory usage: 929.09 MiB
Date: Mon Mar 27 06:50:55 2023
