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

User:   lacmarco@node029.cluster
Date:   Thu Mar 23 11:28:46 2023
Arch:   x86_64
Pid:    59789
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: -10760468.648328

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.96 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:32:05  -181.116718
iter:   2 11:32:56  -168.186786  -1.24  -1.19
iter:   3 11:33:48  -169.695335  -1.55  -1.27
iter:   4 11:34:40  -175.328048  -1.15  -1.27
iter:   5 11:35:31  -155.301662  -0.75  -1.28
iter:   6 11:36:24  -148.602880  -1.55  -1.61
iter:   7 11:37:15  -141.785112  -1.82  -1.74
iter:   8 11:38:16  -139.659453  -1.99  -1.82
iter:   9 11:39:22  -139.099293  -2.23  -1.94
iter:  10 11:40:28  -139.074062  -2.75  -2.08
iter:  11 11:41:34  -139.402982c -3.03  -2.15
iter:  12 11:42:39  -138.873378  -3.11  -2.14
iter:  13 11:43:45  -138.578154  -2.63  -2.26
iter:  14 11:44:50  -138.565467c -3.43  -2.56
iter:  15 11:45:56  -138.515266c -3.95  -2.64
iter:  16 11:47:02  -138.491145c -4.01  -2.72
iter:  17 11:48:08  -138.487692c -3.97  -2.86
iter:  18 11:49:13  -138.482994c -4.36  -2.96
iter:  19 11:50:19  -138.485308c -4.71  -3.03
iter:  20 11:51:24  -138.480681c -4.98  -3.10
iter:  21 11:52:30  -138.480690c -4.96  -3.22
iter:  22 11:53:35  -138.479763c -5.10  -3.32
iter:  23 11:54:41  -138.479574c -5.68  -3.44
iter:  24 11:55:43  -138.479492c -5.97  -3.55
iter:  25 11:56:42  -138.479935c -5.74  -3.64
iter:  26 11:57:43  -138.478808c -6.01  -3.63
iter:  27 11:58:45  -138.478906c -6.41  -3.89
iter:  28 11:59:46  -138.478596c -6.53  -3.94
iter:  29 12:00:47  -138.478693c -6.70  -4.05c
iter:  30 12:01:48  -138.478544c -6.66  -4.11c
iter:  31 12:02:49  -138.478528c -6.90  -4.18c
iter:  32 12:03:50  -138.478483c -7.17  -4.30c
iter:  33 12:04:52  -138.478528c -7.60c -4.28c

Converged after 33 iterations.

Dipole moment: (-157.219674, 0.207390, 0.028309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.628558
Potential:      +35.362749
External:        +0.000000
XC:             +69.261219
Entropy (-ST):   -2.573712
Local:           -3.187081
--------------------------
Free energy:   -139.765384
Extrapolated:  -138.478528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47689    1.59015
  0   355     -0.44036    1.45838
  0   356     -0.41709    1.36175
  0   357     -0.35670    1.07681

  1   354     -0.39852    1.27850
  1   355     -0.38346    1.20770
  1   356     -0.36173    1.10174
  1   357     -0.33390    0.96297


Fermi level: -0.34131

No gap

Forces in eV/Ang:
  0 Au   -0.28945   -0.09902   -0.11949
  1 Au   -0.05744    0.18004   -0.14996
  2 Pd    0.13407    0.00322    0.20914
  3 Pd    0.27588   -0.06335    0.17449
  4 Pd   -0.19690    0.17581   -0.10461
  5 Pd   -0.17248    0.08535   -0.10197
  6 Pd   -0.05259    0.09447   -0.04447
  7 Pd   -0.25149    0.07213    0.18119
  8 Pd    0.18145   -0.13014   -0.06989
  9 Pd    0.25590   -0.08940    0.08003
 10 Pd   -0.17683    0.03851    0.01604
 11 Pd    0.00275    0.00210    0.07260
 12 Au   -0.14357   -0.17931   -0.02620
 13 Pd   -0.12335   -0.13440   -0.08066
 14 Pd    0.10417   -0.21174   -0.12075
 15 Pd    0.10891    0.04140   -0.34107
 16 Pd    0.25070   -0.09543   -0.24342
 17 Pd    0.02906   -0.19893   -0.13352
 18 Pd   -0.01898   -0.00415    0.25032
 19 Pd   -0.00151   -0.08324    0.40985
 20 Pd   -0.13064   -0.00886   -0.09236
 21 Au   -0.27043    0.15434    0.34165
 22 Au    0.03744   -0.17111    0.06504
 23 Pd    0.10748   -0.08301   -0.24976
 24 Au    0.08171    0.09908   -0.06052
 25 Pd    0.03973   -0.00251    0.36438
 26 Au    0.40475   -0.31706   -0.25006
 27 Pd   -0.06096   -0.23864    0.17050
 28 Pd    0.07502    0.00715   -0.11370
 29 Pd   -0.10305    0.03540   -0.09715
 30 Pd   -0.16223   -0.06187    0.13084
 31 Pd    0.08634    0.19054   -0.06303
 32 Pd    0.00909   -0.14635    0.20315
 33 Pd    0.06408   -0.04066    0.00924
 34 Pd   -0.04694    0.15604    0.03194
 35 Pd   -0.24524    0.18547   -0.04082
 36 Pd    0.08707    0.14599   -0.08217
 37 Au    0.12328    0.18989   -0.04538
 38 Pd   -0.08169    0.05860   -0.40752
 39 Pd    0.06707   -0.04430   -0.17869
 40 Pd    0.20230    0.04302   -0.13220
 41 Pd    0.02748   -0.14114   -0.12362
 42 Pd   -0.05008    0.15069    0.23480
 43 Pd   -0.05815    0.04769    0.07629
 44 Au   -0.33562    0.10438    0.33724
 45 Au   -0.05177    0.44728    0.31583
 46 Au    0.24194   -0.18855    0.13434
 47 Pd    0.08281    0.02461   -0.30986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.251941   -0.009902    9.988051    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.070329    2.216649    9.985004    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601513    4.031171   10.840300    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820508    1.825869   10.836836    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261196    3.681989   11.628312    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468452    1.474299   11.628577    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968406    3.307414   12.453713    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153330    1.106536   12.476279    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708659    2.918512   13.270558    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920917    0.723941   13.285550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365610    2.568936   14.098537    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588382    0.366651   14.104193    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.061715    2.180714   14.913700    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268551   -0.013440   14.908253    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803338    1.811030   15.723632    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598997    4.034989   15.701600    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510769    1.456220   16.530751    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283792    3.644516   16.541741    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176581    1.098907   17.399512    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973514    3.289643   17.415464    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882264    0.731995   18.184631    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663470    2.946961   18.228031    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591851    0.349330   19.019757    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394041    2.556785   18.988277    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879429    4.407198    9.993948    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670418    6.595685   10.036438    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218954    8.396434   10.794381    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377197    6.205630   10.836437    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878760    8.062413   11.627403    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065767    5.866593   11.629058    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547814    7.689070   12.471243    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777485    5.515667   12.451856    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281795    7.314182   13.297862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492107    5.126105   13.278470    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968971    6.977980   14.100127    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153955    4.782278   14.092851    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675152    6.610534   14.908103    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883586    4.416279   14.911782    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375124    6.235354   15.694954    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185186    8.423709   15.717837    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096302    5.867356   16.541873    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874007    8.047585   16.542731    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763843    5.511681   17.397960    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558222    7.700026   17.382109    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.452137    5.140610   18.227590    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.275709    7.373545   18.225449    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.202673    4.744876   19.026687    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.981946    6.964837   18.982267    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:06:44  -144.052011  -1.57
iter:   2 12:07:47  -159.509581  -1.52  -1.87
iter:   3 12:08:51  -139.438400  -2.03  -1.63
iter:   4 12:09:56  -138.948604  -2.74  -2.32
iter:   5 12:11:00  -138.838532  -3.41  -2.47
iter:   6 12:12:04  -138.791725c -3.56  -2.57
iter:   7 12:13:08  -138.718977c -3.86  -2.62
iter:   8 12:14:14  -138.710214c -3.79  -2.81
iter:   9 12:15:18  -138.697429c -4.12  -2.93
iter:  10 12:16:22  -138.694800c -4.81  -3.10
iter:  11 12:17:23  -138.692926c -4.83  -3.16
iter:  12 12:18:15  -138.693261c -4.93  -3.27
iter:  13 12:19:08  -138.694121c -5.23  -3.41
iter:  14 12:20:00  -138.696890c -5.27  -3.51
iter:  15 12:20:53  -138.694607c -5.40  -3.43
iter:  16 12:21:45  -138.693235c -5.73  -3.52
iter:  17 12:22:38  -138.692833c -5.86  -3.82
iter:  18 12:23:31  -138.692510c -5.96  -3.92
iter:  19 12:24:24  -138.692454c -6.37  -4.04c
iter:  20 12:25:16  -138.692429c -6.59  -4.12c
iter:  21 12:26:21  -138.692296c -6.88  -4.13c
iter:  22 12:27:31  -138.692294c -6.86  -4.13c
iter:  23 12:28:41  -138.692257c -7.14  -4.33c
iter:  24 12:29:51  -138.692257c -7.26  -4.43c
iter:  25 12:31:00  -138.692298c -7.31  -4.50c
iter:  26 12:32:11  -138.692321c -7.57c -4.60c

Converged after 26 iterations.

Dipole moment: (-157.705810, 1.434447, 0.021369) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -252.384516
Potential:      +47.557782
External:        +0.000000
XC:             +70.601926
Entropy (-ST):   -2.573497
Local:           -3.180765
--------------------------
Free energy:   -139.979070
Extrapolated:  -138.692321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47946    1.57666
  0   355     -0.44421    1.44718
  0   356     -0.42135    1.35129
  0   357     -0.36483    1.08407

  1   354     -0.40348    1.27062
  1   355     -0.38903    1.20247
  1   356     -0.36632    1.09150
  1   357     -0.34310    0.97565


Fermi level: -0.34797

No gap

Forces in eV/Ang:
  0 Au   -0.01392   -0.03672    0.08406
  1 Au   -0.01540   -0.04416    0.06790
  2 Pd    0.01318    0.00080    0.09077
  3 Pd    0.03347    0.00198    0.07430
  4 Pd   -0.03574    0.01008   -0.07323
  5 Pd   -0.01170   -0.00990   -0.09165
  6 Pd   -0.03721    0.04230   -0.00168
  7 Pd   -0.05368   -0.04115   -0.13788
  8 Pd   -0.01545   -0.00248   -0.01115
  9 Pd    0.01480   -0.01519   -0.09121
 10 Pd   -0.03565   -0.00058   -0.07436
 11 Pd    0.03526   -0.02185   -0.01786
 12 Au    0.04634    0.03690    0.03062
 13 Pd   -0.02061   -0.04596   -0.00405
 14 Pd    0.04517    0.03583    0.04057
 15 Pd    0.00560    0.01880    0.03575
 16 Pd   -0.00508   -0.01776    0.00194
 17 Pd    0.00583    0.07450    0.02392
 18 Pd    0.01567   -0.01086    0.10867
 19 Pd    0.01368   -0.05703    0.10875
 20 Pd    0.02581    0.02372   -0.08991
 21 Au   -0.04983   -0.01492    0.08815
 22 Au   -0.00716   -0.00178   -0.07504
 23 Pd   -0.00976   -0.02802   -0.23634
 24 Au    0.09314    0.01628    0.00681
 25 Pd    0.04105   -0.02934    0.19591
 26 Au   -0.01344   -0.00370   -0.11196
 27 Pd   -0.03301   -0.00485    0.10916
 28 Pd    0.06918    0.00104   -0.06876
 29 Pd   -0.00350   -0.03852   -0.04291
 30 Pd   -0.01030    0.05347    0.03785
 31 Pd   -0.03439    0.03304    0.01981
 32 Pd    0.00489    0.08660   -0.09066
 33 Pd   -0.04902   -0.00932   -0.02992
 34 Pd    0.02812    0.02211   -0.08315
 35 Pd    0.00842   -0.02773   -0.00643
 36 Pd    0.00014    0.03512    0.00958
 37 Au   -0.00270   -0.05856    0.00223
 38 Pd   -0.02083    0.01124    0.14034
 39 Pd   -0.03946   -0.04551    0.00024
 40 Pd   -0.08012   -0.03148    0.01117
 41 Pd    0.06825   -0.00251   -0.04711
 42 Pd    0.02219    0.01627    0.08696
 43 Pd    0.03311   -0.01315    0.04292
 44 Au    0.03469    0.09136    0.08445
 45 Au   -0.06996   -0.03422    0.10335
 46 Au    0.01900    0.01115   -0.07245
 47 Pd   -0.00612    0.02054   -0.21087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.246470   -0.015268    9.995612    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067861    2.214277    9.990383    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604784    4.031303   10.853078    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.827932    1.825221   10.847340    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254601    3.685491   11.618878    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464820    1.474380   11.617164    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963620    3.313328   12.452923    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144029    1.103021   12.463676    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709445    2.916465   13.268385    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926027    0.721061   13.276669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359299    2.569399   14.090626    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592275    0.364291   14.103231    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064823    2.182302   14.916691    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264615   -0.020299   14.906709    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809698    1.812059   15.726420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601095    4.037610   15.700855    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513634    1.452976   16.527641    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284826    3.649947   16.542535    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178035    1.097663   17.414809    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974989    3.282272   17.432948    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883304    0.734468   18.173539    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654332    2.947436   18.242330    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591579    0.346801   19.012439    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394440    2.552589   18.959027    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890729    4.410330    9.993866    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675448    6.592442   10.062830    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.223006    8.391702   10.778727    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372756    6.201843   10.850698    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.887348    8.062625   11.618333    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063978    5.862865   11.623041    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544474    7.694072   12.477167    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774903    5.521879   12.453163    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282454    7.321654   13.290721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487621    5.124532   13.275324    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971406    6.982527   14.091471    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151529    4.781777   14.091591    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676355    6.616366   14.908029    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884972    4.412467   14.911407    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371731    6.237382   15.704738    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181786    8.418128   15.715425    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090302    5.864500   16.541291    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881844    8.045385   16.535894    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765586    5.515516   17.410671    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561050    7.699239   17.387842    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.451351    5.152023   18.241426    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.267353    7.375906   18.241059    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.208051    4.743523   19.020598    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.982407    6.967418   18.954982    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:33:53  -139.145590  -2.44
iter:   2 12:35:03  -140.168033  -2.64  -2.47
iter:   3 12:36:14  -139.118837  -2.93  -2.20
iter:   4 12:37:24  -138.749907  -3.84  -2.46
iter:   5 12:38:34  -138.745146  -4.14  -3.08
iter:   6 12:39:44  -138.738987c -4.69  -3.09
iter:   7 12:40:54  -138.736297c -4.49  -3.22
iter:   8 12:42:05  -138.735246c -4.97  -3.41
iter:   9 12:43:04  -138.735189c -5.26  -3.52
iter:  10 12:44:06  -138.736990c -5.51  -3.60
iter:  11 12:45:11  -138.734680c -5.30  -3.48
iter:  12 12:46:16  -138.734673c -5.85  -3.85
iter:  13 12:47:18  -138.734569c -6.18  -3.93
iter:  14 12:48:22  -138.734377c -6.05  -4.06c
iter:  15 12:49:27  -138.734396c -6.46  -4.30c
iter:  16 12:50:30  -138.734406c -6.67  -4.31c
iter:  17 12:51:35  -138.734332c -6.77  -4.08c
iter:  18 12:52:38  -138.734329c -7.22  -4.49c
iter:  19 12:53:43  -138.734323c -7.39  -4.59c
iter:  20 12:54:47  -138.734324c -7.57c -4.72c

Converged after 20 iterations.

Dipole moment: (-156.644369, 2.087459, 0.016086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -251.999359
Potential:      +47.172525
External:        +0.000000
XC:             +70.559427
Entropy (-ST):   -2.566594
Local:           -3.183620
--------------------------
Free energy:   -140.017621
Extrapolated:  -138.734324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.48153    1.57077
  0   355     -0.44685    1.44247
  0   356     -0.42330    1.34305
  0   357     -0.36920    1.08682

  1   354     -0.40602    1.26466
  1   355     -0.39090    1.19309
  1   356     -0.37024    1.09199
  1   357     -0.34591    0.97059


Fermi level: -0.35179

No gap

Forces in eV/Ang:
  0 Au    0.01538   -0.03435    0.02712
  1 Au    0.02739   -0.02402    0.05103
  2 Pd   -0.01668   -0.01881    0.01726
  3 Pd   -0.03897    0.01227    0.00077
  4 Pd    0.01636   -0.02519   -0.03847
  5 Pd    0.00949   -0.00923   -0.06155
  6 Pd   -0.02979   -0.00041    0.00653
  7 Pd    0.01757    0.00930   -0.02572
  8 Pd   -0.04898    0.00934    0.04184
  9 Pd   -0.04505    0.01572   -0.04070
 10 Pd    0.03997   -0.01558   -0.03227
 11 Pd    0.00150    0.01597   -0.03210
 12 Au    0.00117   -0.02226    0.00623
 13 Pd    0.05060    0.04497    0.01831
 14 Pd    0.01419    0.03082    0.00991
 15 Pd   -0.00747    0.01501    0.09479
 16 Pd   -0.01465    0.01589   -0.02620
 17 Pd    0.00104    0.04260   -0.03434
 18 Pd    0.02983   -0.01543    0.01183
 19 Pd    0.00639   -0.01200    0.02290
 20 Pd    0.01597   -0.02376   -0.05123
 21 Au    0.02803    0.02665    0.04856
 22 Au   -0.00859    0.01375   -0.05076
 23 Pd   -0.03768    0.01463   -0.11967
 24 Au    0.05006   -0.03368    0.00962
 25 Pd    0.03792   -0.02589    0.06365
 26 Au   -0.00911    0.00842   -0.08175
 27 Pd    0.00989    0.03622    0.04667
 28 Pd   -0.00508    0.01025   -0.05753
 29 Pd    0.00497   -0.01346   -0.03455
 30 Pd    0.01684    0.04026    0.05655
 31 Pd   -0.05640   -0.02030    0.08028
 32 Pd    0.00616    0.04557   -0.04030
 33 Pd   -0.02147    0.03295    0.06269
 34 Pd    0.00218   -0.02791   -0.03884
 35 Pd    0.00189   -0.00481   -0.00602
 36 Pd   -0.01952   -0.04832    0.03607
 37 Au   -0.01050   -0.00896    0.05699
 38 Pd    0.00178   -0.00149    0.07895
 39 Pd   -0.02412   -0.01724    0.00870
 40 Pd   -0.03536   -0.02354   -0.04649
 41 Pd    0.02052    0.00373   -0.07302
 42 Pd    0.02531   -0.04394    0.01146
 43 Pd    0.02123    0.00358    0.03652
 44 Au    0.01414   -0.00183    0.06830
 45 Au   -0.01515   -0.02595    0.07963
 46 Au   -0.01102    0.02243   -0.02606
 47 Pd   -0.03193    0.02703   -0.10346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.244158   -0.023578   10.001940    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.070546    2.211089    9.999205    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604702    4.028509   10.862778    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.827344    1.826306   10.853284    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252728    3.684547   11.608193    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463335    1.473704   11.602143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956632    3.316514   12.453226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140760    1.103563   12.455957    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703773    2.915969   13.273299    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923377    0.721526   13.267389    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361318    2.567526   14.082515    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594155    0.365761   14.098517    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065123    2.178092   14.918680    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269692   -0.017396   14.908200    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.815383    1.815463   15.728110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601724    4.041342   15.712238    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514650    1.453265   16.520337    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285656    3.657101   16.536521    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183049    1.094750   17.425071    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976570    3.276671   17.447125    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885109    0.731798   18.160310    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652576    2.952975   18.258540    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590459    0.346442   19.002151    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389728    2.552389   18.926445    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.903780    4.407303    9.994807    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683676    6.587107   10.086592    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.226630    8.388410   10.757627    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371911    6.203839   10.865198    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.890779    8.064339   11.604810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063144    5.859538   11.614444    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544320    7.701812   12.489365    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765908    5.522937   12.465466    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283746    7.330545   13.283240    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482988    5.128577   13.283668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972372    6.981441   14.082173    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148791    4.782354   14.089809    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674589    6.612615   14.912839    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884958    4.411061   14.919591    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369914    6.238483   15.717559    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177226    8.412795   15.714279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084045    5.860059   16.532855    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888485    8.043877   16.520854    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769774    5.511639   17.419668    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565000    7.699849   17.396450    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.450431    5.157375   18.260423    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.261117    7.376597   18.262355    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.210602    4.744839   19.015169    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978397    6.972833   18.925208    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:56:21  -138.838203  -2.48
iter:   2 12:57:26  -138.853642  -3.22  -2.80
iter:   3 12:58:30  -138.881819c -3.59  -2.77
iter:   4 12:59:34  -138.767285c -4.06  -2.70
iter:   5 13:00:39  -138.764757c -4.45  -3.21
iter:   6 13:01:40  -138.763201c -4.61  -3.29
iter:   7 13:02:33  -138.763253c -4.88  -3.43
iter:   8 13:03:25  -138.763108c -5.18  -3.56
iter:   9 13:04:18  -138.762889c -5.29  -3.70
iter:  10 13:05:10  -138.765096c -5.47  -3.80
iter:  11 13:06:03  -138.762557c -5.72  -3.56
iter:  12 13:06:55  -138.762389c -6.10  -4.01c
iter:  13 13:07:48  -138.762239c -6.22  -4.11c
iter:  14 13:08:40  -138.762190c -6.46  -4.26c
iter:  15 13:09:34  -138.762220c -6.69  -4.32c
iter:  16 13:10:35  -138.762247c -6.87  -4.39c
iter:  17 13:12:05  -138.762288c -7.08  -4.29c
iter:  18 13:13:35  -138.762298c -7.31  -4.45c
iter:  19 13:15:09  -138.762333c -7.45c -4.56c

Converged after 19 iterations.

Dipole moment: (-155.514394, 2.398329, 0.013161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -251.686442
Potential:      +46.881421
External:        +0.000000
XC:             +70.483911
Entropy (-ST):   -2.558325
Local:           -3.162060
--------------------------
Free energy:   -140.041495
Extrapolated:  -138.762333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.48425    1.56293
  0   355     -0.45184    1.44230
  0   356     -0.42625    1.33382
  0   357     -0.37461    1.08868

  1   354     -0.41006    1.26003
  1   355     -0.39569    1.19189
  1   356     -0.37490    1.09015
  1   357     -0.34999    0.96586


Fermi level: -0.35683

No gap

Forces in eV/Ang:
  0 Au    0.03089   -0.01564   -0.01186
  1 Au    0.03033   -0.01384   -0.00397
  2 Pd   -0.01041   -0.00956    0.01405
  3 Pd   -0.03723    0.00533   -0.03401
  4 Pd    0.00413   -0.00785    0.00648
  5 Pd    0.00300    0.00157   -0.01090
  6 Pd   -0.00579    0.00003    0.03331
  7 Pd    0.03683    0.01282    0.01795
  8 Pd   -0.00980    0.01788    0.04086
  9 Pd   -0.03631    0.00048    0.00363
 10 Pd    0.00803    0.01384   -0.02039
 11 Pd   -0.01798    0.01376   -0.04429
 12 Au    0.01851    0.00316    0.00950
 13 Pd    0.01439    0.01263    0.03240
 14 Pd   -0.01679    0.00465   -0.00224
 15 Pd    0.00829   -0.01520    0.05947
 16 Pd   -0.00970    0.00747   -0.04465
 17 Pd    0.01409   -0.00449   -0.04584
 18 Pd    0.01539   -0.00670   -0.04053
 19 Pd   -0.00643    0.01110   -0.02764
 20 Pd    0.02199   -0.01733   -0.01545
 21 Au    0.01507   -0.00517    0.01527
 22 Au   -0.01340    0.01654   -0.04243
 23 Pd   -0.01581    0.02268    0.00432
 24 Au    0.01440   -0.03046    0.01980
 25 Pd    0.01785   -0.02834   -0.00204
 26 Au    0.00189    0.00034   -0.03923
 27 Pd    0.02214    0.01787    0.00942
 28 Pd   -0.03423    0.00529   -0.01674
 29 Pd    0.01022    0.00893   -0.02782
 30 Pd   -0.00309    0.00329    0.03900
 31 Pd   -0.01702   -0.02942    0.03675
 32 Pd    0.01039   -0.00145    0.01326
 33 Pd    0.00012    0.01096    0.05383
 34 Pd   -0.02407   -0.00510   -0.01899
 35 Pd   -0.00476    0.01130   -0.03354
 36 Pd    0.00918   -0.01074    0.04274
 37 Au   -0.03642   -0.02343    0.05429
 38 Pd    0.00464    0.02015    0.01953
 39 Pd    0.02076   -0.01413    0.00874
 40 Pd    0.00431    0.00904   -0.02933
 41 Pd   -0.00390   -0.00106   -0.05187
 42 Pd   -0.00128   -0.01851   -0.01361
 43 Pd   -0.00349    0.01076    0.00846
 44 Au    0.01219   -0.00751    0.04829
 45 Au    0.00383   -0.01493    0.03203
 46 Au   -0.02101    0.01651   -0.00632
 47 Pd   -0.01600    0.01432   -0.01885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.246599   -0.028578   10.003064    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074707    2.208188   10.001459    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604014    4.026655   10.869419    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823824    1.827083   10.852099    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251440    3.684108   11.604902    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462586    1.473855   11.595187    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953400    3.318433   12.457651    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143070    1.104768   12.454406    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701551    2.917806   13.279408    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919077    0.721045   13.264238    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361436    2.569151   14.076473    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592872    0.367471   14.091350    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068241    2.177852   14.920973    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271825   -0.016548   14.912568    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.815614    1.816860   15.728631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603486    4.040590   15.722322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514286    1.453624   16.511934    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287981    3.658917   16.529085    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186465    1.092980   17.424904    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976313    3.275490   17.450079    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888604    0.729373   18.153173    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652243    2.953612   18.267088    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588367    0.347999   18.992804    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386753    2.554544   18.914252    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.910771    4.403218    9.997648    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688852    6.581479   10.096783    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.228734    8.386603   10.744589    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373824    6.205762   10.872466    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.888591    8.065462   11.597828    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063937    5.859347   11.607591    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543079    7.704821   12.498492    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761270    5.520521   12.473243    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285572    7.333583   13.282214    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481191    5.130562   13.292115    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969740    6.981546   14.075940    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.146916    4.784046   14.084576    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675783    6.611653   14.919598    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.880343    4.406934   14.928589    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369433    6.241913   15.724558    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178485    8.408609   15.714627    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082276    5.859834   16.526900    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890920    8.042879   16.509203    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770778    5.509190   17.422388    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565866    7.701319   17.400590    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.451514    5.159825   18.273960    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.258635    7.375486   18.274487    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.209509    4.746962   19.012053    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975535    6.976444   18.910781    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:17:08  -138.826226  -2.94
iter:   2 13:18:20  -139.433679  -3.26  -2.87
iter:   3 13:19:33  -138.776535  -3.62  -2.35
iter:   4 13:20:45  -138.773904  -4.56  -3.30
iter:   5 13:21:56  -138.773109c -4.94  -3.42
iter:   6 13:23:09  -138.772959c -5.02  -3.53
iter:   7 13:24:20  -138.773051c -5.39  -3.70
iter:   8 13:25:32  -138.773120c -5.68  -3.79
iter:   9 13:26:45  -138.773153c -5.71  -3.86
iter:  10 13:27:51  -138.772789c -5.99  -3.79
iter:  11 13:28:53  -138.772498c -6.15  -4.03c
iter:  12 13:30:00  -138.772415c -6.55  -4.21c
iter:  13 13:31:07  -138.772392c -6.73  -4.31c
iter:  14 13:32:14  -138.772345c -6.92  -4.38c
iter:  15 13:33:22  -138.772326c -6.91  -4.53c
iter:  16 13:34:29  -138.772377c -7.31  -4.49c
iter:  17 13:35:35  -138.772365c -7.54c -4.61c

Converged after 17 iterations.

Dipole moment: (-155.204176, 2.571070, 0.012528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -251.043178
Potential:      +46.302833
External:        +0.000000
XC:             +70.404811
Entropy (-ST):   -2.555284
Local:           -3.159189
--------------------------
Free energy:   -140.050008
Extrapolated:  -138.772365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.48557    1.56030
  0   355     -0.45481    1.44581
  0   356     -0.42688    1.32731
  0   357     -0.37708    1.09056

  1   354     -0.41184    1.25858
  1   355     -0.39791    1.19253
  1   356     -0.37636    1.08699
  1   357     -0.35205    0.96570


Fermi level: -0.35892

No gap

Forces in eV/Ang:
  0 Au    0.02263   -0.00904   -0.00111
  1 Au    0.01669   -0.00192   -0.00778
  2 Pd    0.00438   -0.00336    0.02570
  3 Pd   -0.01515   -0.00315   -0.00700
  4 Pd    0.00709   -0.00399    0.01020
  5 Pd    0.00245   -0.00355    0.00241
  6 Pd    0.00349   -0.00249    0.01499
  7 Pd    0.02158    0.00146    0.02161
  8 Pd   -0.01158    0.00763    0.02234
  9 Pd   -0.01844    0.00367   -0.00652
 10 Pd    0.01107    0.00450   -0.01102
 11 Pd   -0.01955    0.01138   -0.03302
 12 Au   -0.01117   -0.01673   -0.00450
 13 Pd    0.01031    0.01859    0.01054
 14 Pd   -0.00115   -0.01016    0.00181
 15 Pd    0.00296   -0.00491    0.05047
 16 Pd   -0.00440    0.01054   -0.03444
 17 Pd    0.00064   -0.00230   -0.02491
 18 Pd    0.00442   -0.00687   -0.03818
 19 Pd   -0.00389    0.00897   -0.01341
 20 Pd    0.00088   -0.00853   -0.01188
 21 Au    0.00356    0.00369   -0.01160
 22 Au   -0.00534    0.01005   -0.03331
 23 Pd   -0.00122    0.01231    0.01093
 24 Au   -0.00592   -0.01832    0.02147
 25 Pd    0.01240   -0.01660   -0.00007
 26 Au    0.00096   -0.00419   -0.00590
 27 Pd    0.01315    0.00263    0.01418
 28 Pd   -0.01911   -0.00360   -0.00606
 29 Pd    0.00982    0.00681   -0.02264
 30 Pd   -0.00115   -0.00741    0.01062
 31 Pd   -0.00305   -0.01355    0.03998
 32 Pd   -0.00191   -0.00237    0.00785
 33 Pd   -0.00145    0.01236    0.03661
 34 Pd   -0.00300   -0.01475   -0.01290
 35 Pd   -0.00798    0.01579   -0.02337
 36 Pd   -0.00661   -0.01936    0.02389
 37 Au    0.00177    0.01713    0.01925
 38 Pd    0.00771    0.00459    0.02276
 39 Pd    0.01417   -0.00466    0.01209
 40 Pd   -0.00336    0.01511   -0.01468
 41 Pd   -0.00418   -0.00005   -0.03811
 42 Pd    0.00689   -0.00817   -0.00646
 43 Pd   -0.00345    0.00256    0.00892
 44 Au   -0.01111   -0.01015    0.01005
 45 Au    0.00542    0.01153   -0.00405
 46 Au   -0.01194    0.00538   -0.01465
 47 Pd    0.00008    0.00564    0.00097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.251091   -0.034408   10.005244    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079824    2.205593   10.002852    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604949    4.024851   10.880494    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820240    1.826913   10.852322    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250904    3.683579   11.602679    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461986    1.473207   11.588912    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951009    3.320183   12.462674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146580    1.105115   12.454834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697846    2.919857   13.286833    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913933    0.721063   13.259134    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362731    2.570757   14.069284    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589365    0.370210   14.080888    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068406    2.174614   14.922013    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274659   -0.013510   14.916720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816989    1.816231   15.729876    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605324    4.039998   15.737898    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513746    1.455287   16.500103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289555    3.660985   16.520237    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189737    1.090336   17.421002    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975826    3.274893   17.453030    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890975    0.726708   18.144350    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.651173    2.955100   18.272991    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586126    0.350295   18.979647    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384606    2.557284   18.902497    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.916246    4.397908   10.003209    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695356    6.574471   10.108276    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.230842    8.383938   10.732426    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376493    6.206883   10.882383    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.885559    8.065559   11.590481    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065848    5.859614   11.598132    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541704    7.706502   12.507189    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757080    5.517776   12.485975    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286393    7.336742   13.281281    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478842    5.133978   13.303504    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968285    6.979480   14.068077    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.143913    4.787764   14.077148    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675219    6.608171   14.927995    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878415    4.407118   14.937516    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369931    6.244979   15.735244    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180828    8.404203   15.716621    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079163    5.861672   16.520309    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893245    8.041907   16.493703    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773223    5.506652   17.425362    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566487    7.702475   17.406034    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.449943    5.161513   18.286657    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256470    7.377326   18.284314    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.207727    4.749028   19.006211    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973765    6.980246   18.896569    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:37:11  -138.860687  -2.75
iter:   2 13:38:17  -139.459517  -3.16  -2.77
iter:   3 13:39:24  -138.800037  -3.50  -2.34
iter:   4 13:40:29  -138.781052  -4.41  -3.01
iter:   5 13:41:35  -138.778685c -4.75  -3.28
iter:   6 13:42:41  -138.777949c -4.99  -3.40
iter:   7 13:43:48  -138.777952c -5.12  -3.51
iter:   8 13:44:54  -138.778255c -5.38  -3.66
iter:   9 13:46:01  -138.778989c -5.61  -3.75
iter:  10 13:47:09  -138.777989c -5.76  -3.60
iter:  11 13:48:13  -138.777448c -5.96  -3.88
iter:  12 13:49:19  -138.777304c -6.09  -4.05c
iter:  13 13:50:26  -138.777227c -6.54  -4.19c
iter:  14 13:51:32  -138.777203c -6.79  -4.30c
iter:  15 13:52:37  -138.777191c -6.60  -4.36c
iter:  16 13:53:43  -138.777246c -7.03  -4.31c
iter:  17 13:54:47  -138.777211c -7.17  -4.43c
iter:  18 13:55:50  -138.777232c -7.47c -4.70c

Converged after 18 iterations.

Dipole moment: (-154.863725, 2.629387, 0.012314) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -250.011223
Potential:      +45.432251
External:        +0.000000
XC:             +70.232948
Entropy (-ST):   -2.551518
Local:           -3.155450
--------------------------
Free energy:   -140.052991
Extrapolated:  -138.777232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.48705    1.55761
  0   355     -0.45832    1.45081
  0   356     -0.42711    1.31822
  0   357     -0.38002    1.09392

  1   354     -0.41384    1.25739
  1   355     -0.40050    1.19414
  1   356     -0.37742    1.08104
  1   357     -0.35443    0.96629


Fermi level: -0.36118

No gap

Forces in eV/Ang:
  0 Au    0.01085    0.00150    0.00652
  1 Au   -0.00392    0.00412   -0.01073
  2 Pd    0.00192    0.00131    0.02269
  3 Pd    0.01210   -0.00595    0.00525
  4 Pd    0.01583   -0.00359    0.01248
  5 Pd    0.00496   -0.00977    0.01516
  6 Pd    0.00553   -0.00334    0.00469
  7 Pd   -0.00122   -0.00712    0.00469
  8 Pd    0.00208    0.00083    0.01060
  9 Pd    0.00189   -0.00311    0.01182
 10 Pd   -0.00713    0.00527    0.00057
 11 Pd   -0.00762   -0.00594   -0.01178
 12 Au    0.00610    0.00915   -0.01005
 13 Pd   -0.01748   -0.01654   -0.01437
 14 Pd   -0.01257   -0.00587   -0.01582
 15 Pd   -0.00058   -0.00152   -0.00905
 16 Pd    0.00576   -0.00089   -0.00746
 17 Pd    0.00155   -0.00910   -0.00219
 18 Pd   -0.01867    0.00962   -0.02293
 19 Pd   -0.00667    0.00910   -0.01941
 20 Pd   -0.00885    0.00901    0.01106
 21 Au   -0.00976   -0.00511   -0.01421
 22 Au    0.00061    0.00699   -0.01962
 23 Pd    0.01389   -0.00378    0.01653
 24 Au   -0.00888    0.00240    0.01822
 25 Pd   -0.00379   -0.00800   -0.00155
 26 Au    0.00040   -0.00443    0.01244
 27 Pd    0.00500   -0.01266    0.00122
 28 Pd    0.00296   -0.01621    0.00389
 29 Pd    0.00872    0.00217   -0.00920
 30 Pd   -0.00394   -0.01296   -0.01133
 31 Pd    0.01912    0.00459   -0.00894
 32 Pd   -0.00671   -0.00670    0.02333
 33 Pd   -0.00101    0.00216    0.02346
 34 Pd   -0.00447    0.00202   -0.00348
 35 Pd    0.00735    0.00917   -0.00209
 36 Pd    0.01297    0.01061   -0.00006
 37 Au   -0.00071   -0.00148    0.00329
 38 Pd   -0.00194    0.00077   -0.00946
 39 Pd    0.01044    0.00876   -0.01978
 40 Pd    0.01028    0.00762    0.00339
 41 Pd   -0.00246   -0.00231    0.00185
 42 Pd   -0.01371    0.01761    0.00416
 43 Pd   -0.01012    0.00250   -0.00212
 44 Au   -0.00796    0.00273   -0.00137
 45 Au    0.00068    0.01171   -0.01521
 46 Au   -0.00603    0.00308   -0.01081
 47 Pd    0.01380   -0.00584    0.02150

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.743    37.742   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.894   125.894   1.4% ||
Hamiltonian:                                25.278     0.097   0.0% |
 Atomic:                                    11.107     9.885   0.1% |
  XC Correction:                             1.222     1.222   0.0% |
 Calculate atomic Hamiltonians:              9.251     9.251   0.1% |
 Communicate:                                0.140     0.140   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.631     4.631   0.1% |
LCAO initialization:                       138.731     0.303   0.0% |
 LCAO eigensolver:                           8.576     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 2.560     2.560   0.0% |
  Orbital Layouts:                           0.419     0.419   0.0% |
  Potential matrix:                          5.473     5.473   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                             127.779   127.779   1.4% ||
 Set positions (LCAO WFS):                   2.073     1.172   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.612     0.612   0.0% |
  ST tci:                                    0.228     0.228   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.606     0.606   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                8474.022   524.872   5.9% |-|
 Davidson:                                6867.367  1248.212  14.1% |-----|
  Apply H:                                 685.534   671.413   7.6% |--|
   HMM T:                                   14.122    14.122   0.2% |
  Subspace diag:                          1170.690     0.035   0.0% |
   calc_h_matrix:                          874.861   197.785   2.2% ||
    Apply H:                               677.076   662.781   7.5% |--|
     HMM T:                                 14.295    14.295   0.2% |
   diagonalize:                             21.133    21.133   0.2% |
   rotate_psi:                             274.661   274.661   3.1% ||
  calc. matrices:                         2532.399  1173.489  13.3% |----|
   Apply H:                               1358.910  1330.786  15.0% |-----|
    HMM T:                                  28.124    28.124   0.3% |
  diagonalize:                             669.264   669.264   7.6% |--|
  rotate_psi:                              561.267   561.267   6.3% |--|
 Density:                                  680.985     0.006   0.0% |
  Atomic density matrices:                   2.240     2.240   0.0% |
  Mix:                                     267.081   267.081   3.0% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          411.562   411.556   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              375.490     1.916   0.0% |
  Atomic:                                   64.229    37.922   0.4% |
   XC Correction:                           26.307    26.307   0.3% |
  Calculate atomic Hamiltonians:           210.372   210.372   2.4% ||
  Communicate:                               1.823     1.823   0.0% |
  Poisson:                                   0.988     0.988   0.0% |
  XC 3D grid:                               96.161    96.161   1.1% |
 Orthonormalize:                            25.308     0.003   0.0% |
  calc_s_matrix:                             4.283     4.283   0.0% |
  inverse-cholesky:                          0.529     0.529   0.0% |
  projections:                              14.111    14.111   0.2% |
  rotate_psi_s:                              6.382     6.382   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      40.990    40.990   0.5% |
-------------------------------------------------------------------
Total:                                              8843.303 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 13:56:09 2023
