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

User:   lacmarco@node046.cluster
Date:   Wed Mar 22 21:03:30 2023
Arch:   x86_64
Pid:    73061
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: -10243855.690308

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: 224.71 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Au             Au          
                APd            PAu                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Pd     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 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     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 Pd     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 Pd     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 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au    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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 21:07:11  -172.061135
iter:   2 21:08:25  -163.981355  -1.31  -1.21
iter:   3 21:09:40  -174.460965  -1.50  -1.26
iter:   4 21:10:54  -155.221377  -1.44  -1.22
iter:   5 21:12:08  -145.867127  -0.63  -1.32
iter:   6 21:13:22  -140.017098  -1.60  -1.68
iter:   7 21:14:33  -136.289888  -2.09  -1.81
iter:   8 21:15:29  -135.009409  -2.00  -1.85
iter:   9 21:16:25  -135.529390  -2.49  -1.94
iter:  10 21:17:21  -133.947545  -2.36  -1.94
iter:  11 21:18:24  -133.718905  -2.61  -2.10
iter:  12 21:19:44  -133.560674  -3.13  -2.27
iter:  13 21:21:07  -133.695785c -3.45  -2.33
iter:  14 21:22:31  -133.703773c -3.19  -2.33
iter:  15 21:23:55  -133.446499c -3.14  -2.34
iter:  16 21:25:12  -133.290917  -3.63  -2.44
iter:  17 21:26:29  -133.266548c -4.00  -2.64
iter:  18 21:27:46  -133.251967c -4.03  -2.78
iter:  19 21:29:04  -133.282758c -3.73  -2.86
iter:  20 21:30:22  -133.236562c -4.37  -2.82
iter:  21 21:31:40  -133.242431c -4.71  -3.04
iter:  22 21:32:56  -133.230525c -4.74  -3.10
iter:  23 21:34:13  -133.230415c -4.78  -3.23
iter:  24 21:35:33  -133.230167c -5.44  -3.46
iter:  25 21:36:52  -133.230927c -5.92  -3.57
iter:  26 21:38:10  -133.229582c -5.76  -3.56
iter:  27 21:39:30  -133.229127c -5.24  -3.54
iter:  28 21:40:48  -133.229000c -6.25  -3.88
iter:  29 21:42:07  -133.229292c -6.50  -3.93
iter:  30 21:43:26  -133.229038c -6.00  -3.94
iter:  31 21:44:45  -133.228883c -6.88  -4.24c
iter:  32 21:46:02  -133.229216c -7.09  -4.28c
iter:  33 21:47:20  -133.228865c -6.89  -4.17c
iter:  34 21:48:37  -133.228872c -7.25  -4.40c
iter:  35 21:49:54  -133.228809c -7.67c -4.45c

Converged after 35 iterations.

Dipole moment: (-155.979401, 1.157890, 0.074090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -216.515462
Potential:      +22.098229
External:        +0.000000
XC:             +65.843651
Entropy (-ST):   -2.551749
Local:           -3.379352
--------------------------
Free energy:   -134.504684
Extrapolated:  -133.228809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.39845    1.45813
  0   350     -0.37427    1.35751
  0   351     -0.36954    1.33671
  0   352     -0.35125    1.25330

  1   349     -0.35992    1.29342
  1   350     -0.33728    1.18684
  1   351     -0.30894    1.04734
  1   352     -0.29131    0.95925


Fermi level: -0.29946

No gap

Forces in eV/Ang:
  0 Pd    0.05506   -0.03430    0.44694
  1 Pd    0.07375   -0.07011    0.48597
  2 Au    0.00379   -0.16020   -0.56418
  3 Pd   -0.13363   -0.08037    0.10877
  4 Pd    0.24151   -0.13264   -0.31854
  5 Pd    0.04280   -0.14117   -0.20516
  6 Pd   -0.12396   -0.02511   -0.23401
  7 Pd   -0.08398    0.20071   -0.12356
  8 Pd   -0.09067   -0.43447   -0.09150
  9 Pd    0.13009    0.08728    0.00839
 10 Pd    0.15970   -0.29569   -0.04788
 11 Pd    0.01405    0.19449   -0.11756
 12 Pd   -0.13114   -0.09631   -0.41746
 13 Pd   -0.05364    0.17700   -0.16335
 14 Pd    0.02858   -0.28302   -0.17662
 15 Au    0.42023   -0.43673    0.22880
 16 Pd    0.07390   -0.00459    0.11339
 17 Pd    0.09539    0.21742    0.20851
 18 Au   -0.08510   -0.10076    0.61132
 19 Au   -0.16863   -0.04277    0.71126
 20 Pd    0.12228   -0.09505    0.06626
 21 Pd    0.19233   -0.19892    0.17214
 22 Pd   -0.05668    0.18363   -0.34541
 23 Pd   -0.36459   -0.03129   -0.46979
 24 Pd   -0.06075   -0.07466    0.44120
 25 Pd    0.02800    0.09597    0.41596
 26 Pd    0.02443    0.09492    0.01254
 27 Pd    0.05367    0.13972   -0.16053
 28 Pd   -0.02674    0.05740   -0.26621
 29 Pd    0.08039   -0.06276   -0.37887
 30 Pd   -0.23296    0.30341   -0.35912
 31 Pd   -0.38255    0.16384   -0.34010
 32 Au    0.20176    0.17686   -0.01529
 33 Au    0.22969   -0.11374   -0.12866
 34 Pd   -0.12118    0.12726   -0.22858
 35 Pd    0.09723   -0.15241    0.13726
 36 Au    0.14839    0.54211   -0.35105
 37 Au   -0.44729   -0.17794   -0.58785
 38 Pd    0.31435    0.09865    0.41965
 39 Pd   -0.05096   -0.01995   -0.03199
 40 Pd   -0.48600   -0.04626    0.28967
 41 Au   -0.17534    0.28419    0.22259
 42 Au   -0.00767    0.01125    1.26006
 43 Pd    0.30326    0.00247    0.44882
 44 Pd    0.23551    0.02650   -0.08035
 45 Pd    0.03272   -0.15999   -0.26028
 46 Pd   -0.10906    0.27809   -0.33127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286392   -0.003430   10.044694    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083447    2.191634   10.048597    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588486    4.014829   10.762968    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779558    1.824167   10.830264    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.305037    3.651145   11.606919    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489980    1.451647   11.618258    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961269    3.295456   12.434759    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170081    1.119394   12.445804    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681446    2.888080   13.268397    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908336    0.741610   13.278386    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399262    2.535516   14.092146    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589512    0.385890   14.085177    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062958    2.189014   14.874573    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275522    0.017700   14.899985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795778    1.803902   15.718045    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.630129    3.987176   15.758586    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493090    1.465304   16.566432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290425    3.686150   16.575944    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.169969    1.089246   17.435612    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.956802    3.293691   17.445606    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907556    0.723377   18.200492    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709746    2.911635   18.211081    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582439    0.384803   18.978712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346834    2.561957   18.966274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865184    4.389824   10.044120    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669244    6.605532   10.041596    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180922    8.437631   10.820641    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388660    6.243467   10.803334    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868584    8.067439   11.612152    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084111    5.856778   11.600887    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540741    7.725598   12.422248    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730597    5.512997   12.424150    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.301062    7.346503   13.276017    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508669    5.118798   13.264681    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961547    6.975102   14.074075    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188202    4.748490   14.110659    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681283    6.650146   14.881215    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.826529    4.379496   14.857535    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.414728    6.239359   15.777672    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173383    8.426144   15.732508    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.027472    5.858427   16.584060    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.853724    8.090117   16.577352    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768085    5.497738   17.500486    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594364    7.695505   17.419361    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509251    5.132821   18.185831    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284158    7.312818   18.167838    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.962759    6.990185   18.980126    ( 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 21:51:45  -149.479224  -1.09
iter:   2 21:52:58  -205.079510  -0.90  -1.66
iter:   3 21:54:18  -141.477077  -1.52  -1.32
iter:   4 21:55:37  -135.585357  -1.99  -1.88
iter:   5 21:56:51  -134.494353  -2.66  -2.16
iter:   6 21:58:08  -133.955578  -2.38  -2.30
iter:   7 21:59:24  -133.922803  -3.28  -2.46
iter:   8 22:00:23  -133.870243c -3.61  -2.50
iter:   9 22:01:23  -133.762592c -3.52  -2.55
iter:  10 22:02:23  -133.755357c -3.96  -2.79
iter:  11 22:03:22  -133.749509c -4.50  -2.88
iter:  12 22:04:21  -133.743326c -4.30  -2.96
iter:  13 22:05:45  -133.741739c -4.44  -3.09
iter:  14 22:07:09  -133.770362c -4.65  -3.20
iter:  15 22:08:32  -133.741776c -4.88  -2.97
iter:  16 22:09:57  -133.740810c -5.16  -3.30
iter:  17 22:11:21  -133.740511c -5.10  -3.50
iter:  18 22:12:45  -133.740389c -5.45  -3.59
iter:  19 22:14:09  -133.739814c -5.79  -3.71
iter:  20 22:15:24  -133.741479c -5.88  -3.79
iter:  21 22:16:42  -133.739361c -6.18  -3.65
iter:  22 22:18:00  -133.739736c -6.11  -3.86
iter:  23 22:19:18  -133.739666c -6.41  -3.99
iter:  24 22:20:35  -133.739656c -6.60  -4.06c
iter:  25 22:21:53  -133.739508c -6.98  -4.10c
iter:  26 22:23:12  -133.739853c -7.06  -4.21c
iter:  27 22:24:30  -133.739238c -6.82  -4.11c
iter:  28 22:25:47  -133.739524c -7.18  -4.19c
iter:  29 22:27:05  -133.739507c -7.32  -4.45c
iter:  30 22:28:23  -133.739504c -7.60c -4.58c

Converged after 30 iterations.

Dipole moment: (-161.622789, 1.186361, 0.061264) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -224.903386
Potential:      +28.900678
External:        +0.000000
XC:             +66.880537
Entropy (-ST):   -2.547331
Local:           -3.343668
--------------------------
Free energy:   -135.013170
Extrapolated:  -133.739504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.40857    1.44964
  0   350     -0.38913    1.36883
  0   351     -0.37935    1.32583
  0   352     -0.35894    1.23183

  1   349     -0.37150    1.29030
  1   350     -0.34661    1.17272
  1   351     -0.32033    1.04302
  1   352     -0.30078    0.94538


Fermi level: -0.31172

No gap

Forces in eV/Ang:
  0 Pd    0.07881    0.01317    0.17273
  1 Pd    0.05203   -0.07181    0.16492
  2 Au    0.09707   -0.10057   -0.21153
  3 Pd   -0.00033   -0.06636   -0.00171
  4 Pd   -0.02815    0.04660   -0.22323
  5 Pd   -0.05418    0.07503   -0.21840
  6 Pd   -0.06840   -0.02475   -0.09493
  7 Pd   -0.02193    0.00815    0.00009
  8 Pd    0.07427    0.05415   -0.10093
  9 Pd   -0.00480    0.00350   -0.03197
 10 Pd    0.03458   -0.03407   -0.08870
 11 Pd   -0.01746    0.06427   -0.04646
 12 Pd   -0.04556   -0.11993    0.07860
 13 Pd    0.07066    0.06089    0.02034
 14 Pd   -0.14843    0.10848    0.00007
 15 Au   -0.24805    0.18262   -0.09022
 16 Pd    0.15982   -0.16783   -0.08852
 17 Pd    0.24982   -0.05926    0.10009
 18 Au    0.08299   -0.00570    0.25696
 19 Au    0.04247    0.00029    0.23167
 20 Pd   -0.08321    0.06827    0.07018
 21 Pd   -0.06321   -0.03657    0.05484
 22 Pd    0.00540    0.07992   -0.08667
 23 Pd   -0.21118    0.03522   -0.19403
 24 Pd   -0.03935   -0.08423    0.14477
 25 Pd    0.02485    0.02940    0.16515
 26 Pd    0.05059    0.00884    0.00755
 27 Pd    0.05769    0.00053   -0.03660
 28 Pd   -0.11053    0.10098   -0.20783
 29 Pd   -0.12239    0.02893   -0.24460
 30 Pd   -0.00398    0.04630   -0.04867
 31 Pd    0.02327    0.01849   -0.01762
 32 Au   -0.06840   -0.00240   -0.05457
 33 Au   -0.02817   -0.07328   -0.06369
 34 Pd    0.02786    0.05111    0.00670
 35 Pd   -0.14005    0.00842   -0.04543
 36 Au   -0.03107   -0.18299    0.16271
 37 Au    0.23743    0.10094    0.25938
 38 Pd   -0.09073    0.05652   -0.09096
 39 Pd   -0.08322    0.10760   -0.00925
 40 Pd    0.13983   -0.13142    0.11756
 41 Au    0.13274   -0.25468   -0.18756
 42 Au    0.04893   -0.08125    0.27444
 43 Pd    0.02022   -0.06731    0.18957
 44 Pd    0.11862    0.02852    0.04044
 45 Pd    0.05513   -0.03461    0.02688
 46 Pd   -0.16536    0.20726   -0.05863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296291   -0.002687   10.073228    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090767    2.182197   10.077083    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599337    4.000311   10.727671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776721    1.815118   10.832353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.306974    3.653536   11.575473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484865    1.457014   11.589723    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951081    3.292183   12.419320    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165887    1.124505   12.443224    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687787    2.884984   13.255279    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910530    0.743827   13.275014    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406446    2.525539   14.081299    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587869    0.397097   14.077558    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055154    2.173687   14.874547    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282239    0.028167   14.898819    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779906    1.810008   15.714351    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.611410    3.998289   15.753369    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512374    1.446583   16.558985    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320147    3.684130   16.591420    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177395    1.086502   17.476937    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.957981    3.292827   17.486220    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900885    0.728961   18.209668    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706762    2.903408   18.220773    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581851    0.397521   18.961856    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.315759    2.565210   18.934897    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859544    4.378912   10.069431    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672588    6.610806   10.068640    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187048    8.440601   10.821741    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396187    6.246454   10.795909    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855758    8.079848   11.583510    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072214    5.858673   11.565803    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535418    7.737095   12.409321    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725162    5.518482   12.415068    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.297700    7.349943   13.269641    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.510356    5.108282   13.254917    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962099    6.983441   14.070028    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174699    4.746230   14.108494    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.680946    6.641201   14.891914    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.843503    4.386968   14.873998    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.411247    6.247698   15.776373    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163081    8.437666   15.730811    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.032803    5.842875   16.603176    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.864779    8.067812   16.561203    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.773354    5.488957   17.557347    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602963    7.688087   17.449804    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.527349    5.136542   18.188635    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290961    7.305624   18.165366    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.942124    7.019013   18.966677    ( 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 22:30:17  -138.434259  -1.76
iter:   2 22:31:35  -162.242801  -1.42  -1.92
iter:   3 22:32:53  -136.509057  -1.93  -1.56
iter:   4 22:34:01  -134.223544  -2.52  -2.14
iter:   5 22:34:59  -133.992288  -3.26  -2.56
iter:   6 22:35:58  -133.960958c -3.66  -2.70
iter:   7 22:36:57  -133.917027c -3.75  -2.74
iter:   8 22:37:56  -133.896185c -4.56  -2.84
iter:   9 22:39:19  -133.889303c -4.13  -2.99
iter:  10 22:40:44  -133.885172c -4.63  -3.14
iter:  11 22:42:08  -133.886234c -5.13  -3.26
iter:  12 22:43:31  -133.883714c -5.07  -3.29
iter:  13 22:44:55  -133.887841c -5.17  -3.32
iter:  14 22:46:20  -133.882383c -5.07  -3.35
iter:  15 22:47:45  -133.882054c -5.72  -3.51
iter:  16 22:49:11  -133.882007c -5.94  -3.65
iter:  17 22:50:36  -133.882093c -6.02  -3.63
iter:  18 22:52:01  -133.881756c -5.92  -3.85
iter:  19 22:53:26  -133.882590c -5.89  -3.98
iter:  20 22:54:51  -133.881818c -6.66  -3.98
iter:  21 22:56:15  -133.882040c -6.78  -4.15c
iter:  22 22:57:32  -133.881986c -6.88  -4.27c
iter:  23 22:58:49  -133.881997c -7.05  -4.37c
iter:  24 23:00:07  -133.881895c -7.46c -4.42c

Converged after 24 iterations.

Dipole moment: (-161.939547, 0.532887, 0.053674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -227.574769
Potential:      +30.923040
External:        +0.000000
XC:             +67.438709
Entropy (-ST):   -2.534491
Local:           -3.401630
--------------------------
Free energy:   -135.149141
Extrapolated:  -133.881895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41880    1.44346
  0   350     -0.40455    1.38445
  0   351     -0.38842    1.31366
  0   352     -0.36902    1.22377

  1   349     -0.38160    1.28259
  1   350     -0.35596    1.16089
  1   351     -0.33073    1.03613
  1   352     -0.31159    0.94055


Fermi level: -0.32350

No gap

Forces in eV/Ang:
  0 Pd    0.07633    0.02232   -0.01674
  1 Pd    0.02166   -0.07464   -0.06153
  2 Au    0.05030   -0.00945   -0.12282
  3 Pd    0.04468   -0.00675   -0.05509
  4 Pd   -0.07954    0.06505   -0.13324
  5 Pd   -0.04110    0.06069   -0.14161
  6 Pd   -0.00472    0.07859    0.23629
  7 Pd   -0.01506   -0.02214    0.08282
  8 Pd    0.02429    0.13752   -0.07874
  9 Pd   -0.03755    0.00087   -0.00950
 10 Pd   -0.04932    0.09766   -0.03234
 11 Pd    0.01369   -0.04104   -0.04021
 12 Pd    0.04822    0.08833    0.11542
 13 Pd   -0.01474   -0.08644    0.05778
 14 Pd   -0.03132    0.04269    0.07744
 15 Au    0.00624    0.01405    0.03199
 16 Pd    0.01448   -0.00908   -0.17986
 17 Pd    0.00660   -0.06090   -0.03761
 18 Au    0.04843   -0.02543    0.15944
 19 Au    0.06710    0.01034    0.13736
 20 Pd    0.00650    0.02885   -0.01838
 21 Pd   -0.07665    0.01516   -0.05334
 22 Pd   -0.03903   -0.01335   -0.05388
 23 Pd   -0.08778    0.05950   -0.04125
 24 Pd    0.02031   -0.06017   -0.01354
 25 Pd    0.02484   -0.02218    0.01115
 26 Pd    0.02082   -0.02998   -0.01726
 27 Pd    0.00685   -0.03843   -0.01560
 28 Pd   -0.05263    0.02650   -0.09018
 29 Pd   -0.07411    0.04908   -0.08422
 30 Pd   -0.02615   -0.03503    0.19929
 31 Pd    0.03319   -0.00700    0.11773
 32 Au   -0.05942   -0.04605   -0.03420
 33 Au   -0.08164   -0.01294   -0.09833
 34 Pd   -0.00949   -0.04663   -0.04099
 35 Pd    0.04696    0.00626   -0.04418
 36 Au    0.04510   -0.06297    0.05801
 37 Au   -0.01841    0.02978    0.12267
 38 Pd   -0.05275   -0.02110   -0.11316
 39 Pd    0.01989    0.00278    0.04032
 40 Pd    0.13725   -0.05598   -0.01212
 41 Au    0.02625   -0.07909   -0.11068
 42 Au    0.04628   -0.02981    0.19677
 43 Pd   -0.01329   -0.05237    0.08882
 44 Pd    0.07022   -0.01917   -0.00450
 45 Pd    0.03285   -0.01124    0.04501
 46 Pd   -0.09065    0.13855    0.02555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311538    0.000407   10.087011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097525    2.167245   10.084999    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610927    3.991415   10.690668    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780502    1.809630   10.826594    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298958    3.662358   11.540863    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477395    1.466417   11.556205    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945000    3.301441   12.443364    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161274    1.125407   12.452479    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693021    2.898798   13.238009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907431    0.745670   13.272345    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404099    2.532169   14.071801    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589192    0.397914   14.067714    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057342    2.178547   14.886758    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282565    0.022233   14.904853    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769104    1.815963   15.721915    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.608109    4.001026   15.757634    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523211    1.437353   16.531969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334509    3.676799   16.594646    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186478    1.080919   17.521981    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966250    3.293508   17.528804    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900054    0.734465   18.211609    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696620    2.900237   18.219046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575695    0.402710   18.944164    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.287181    2.574538   18.911686    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859419    4.365297   10.082239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677692    6.610833   10.085371    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192742    8.438563   10.819932    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400805    6.243657   10.789166    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842805    8.089286   11.556513    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057642    5.865702   11.535892    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527457    7.739841   12.428189    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724020    5.521307   12.424455    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289865    7.346616   13.262072    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.501838    5.101017   13.236026    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959934    6.981666   14.060595    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176344    4.744773   14.102697    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688370    6.633561   14.901324    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.844140    4.392658   14.892672    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.405295    6.249197   15.763932    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161010    8.442754   15.735382    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.049690    5.828127   16.612197    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871523    8.049969   16.541047    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.781919    5.481214   17.619954    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.607488    7.677723   17.479012    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.546842    5.135704   18.188480    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298680    7.299587   18.168212    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.919864    7.052886   18.961542    ( 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 23:02:02  -135.131079  -1.97
iter:   2 23:03:19  -138.216504  -2.16  -2.20
iter:   3 23:04:37  -135.323750  -2.47  -1.99
iter:   4 23:05:56  -134.015933  -3.23  -2.23
iter:   5 23:07:13  -133.995506  -3.62  -2.86
iter:   6 23:08:31  -133.979066c -4.11  -2.88
iter:   7 23:09:49  -133.971772c -4.39  -3.06
iter:   8 23:11:07  -133.970479c -4.45  -3.16
iter:   9 23:12:24  -133.970136c -4.94  -3.29
iter:  10 23:13:42  -133.970484c -5.14  -3.29
iter:  11 23:15:00  -133.967862c -5.18  -3.41
iter:  12 23:16:18  -133.967372c -5.23  -3.65
iter:  13 23:17:36  -133.967457c -5.86  -3.72
iter:  14 23:18:54  -133.967253c -6.00  -3.85
iter:  15 23:20:12  -133.966946c -5.93  -3.94
iter:  16 23:21:29  -133.967614c -6.19  -4.04c
iter:  17 23:22:46  -133.967178c -6.60  -4.03c
iter:  18 23:24:04  -133.967150c -6.94  -4.27c
iter:  19 23:25:22  -133.967298c -6.94  -4.32c
iter:  20 23:26:40  -133.967217c -6.97  -4.34c
iter:  21 23:27:57  -133.967183c -7.27  -4.53c
iter:  22 23:29:10  -133.967290c -7.59c -4.65c

Converged after 22 iterations.

Dipole moment: (-161.933691, 0.534607, 0.049800) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.857004
Potential:      +34.384502
External:        +0.000000
XC:             +68.140155
Entropy (-ST):   -2.516830
Local:           -3.376527
--------------------------
Free energy:   -135.225705
Extrapolated:  -133.967290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42912    1.43265
  0   350     -0.41851    1.38856
  0   351     -0.39828    1.29948
  0   352     -0.37966    1.21255

  1   349     -0.39389    1.27935
  1   350     -0.36810    1.15671
  1   351     -0.34212    1.02810
  1   352     -0.32444    0.93978


Fermi level: -0.33649

No gap

Forces in eV/Ang:
  0 Pd    0.02487   -0.02355   -0.02665
  1 Pd    0.02932   -0.01123   -0.02762
  2 Au   -0.02667    0.05610   -0.09281
  3 Pd    0.00543    0.05444   -0.04298
  4 Pd    0.00726   -0.00303   -0.05738
  5 Pd    0.01820   -0.01988   -0.04582
  6 Pd   -0.01903    0.04220    0.09302
  7 Pd   -0.01840    0.02931    0.08139
  8 Pd   -0.03615    0.05352   -0.00352
  9 Pd   -0.01874    0.01804    0.02719
 10 Pd   -0.01486    0.06158   -0.04625
 11 Pd   -0.03356   -0.00439   -0.06797
 12 Pd   -0.00580    0.04635    0.13413
 13 Pd    0.02472   -0.01606    0.08437
 14 Pd    0.05216    0.00254    0.00482
 15 Au    0.04981   -0.02231    0.02634
 16 Pd   -0.02106    0.00533   -0.08103
 17 Pd   -0.01225   -0.04258   -0.08107
 18 Au   -0.04503   -0.00186    0.03975
 19 Au   -0.02437    0.02792    0.06734
 20 Pd    0.03605    0.01696   -0.04337
 21 Pd   -0.02956    0.00942   -0.05602
 22 Pd   -0.03386   -0.03170   -0.07268
 23 Pd   -0.00383    0.01657    0.00404
 24 Pd    0.02945   -0.04287    0.00469
 25 Pd    0.03153   -0.02687   -0.00672
 26 Pd   -0.01516   -0.02840   -0.02662
 27 Pd   -0.05115   -0.00609   -0.03754
 28 Pd    0.03609   -0.04248   -0.00439
 29 Pd    0.02821   -0.00085   -0.00849
 30 Pd   -0.02994    0.00092    0.07542
 31 Pd   -0.02209    0.00043    0.04481
 32 Au   -0.01226   -0.03641    0.01159
 33 Au   -0.02742    0.01627   -0.05595
 34 Pd   -0.02729   -0.03752   -0.06362
 35 Pd   -0.00082    0.03703   -0.03999
 36 Au    0.00260   -0.05515    0.06529
 37 Au    0.00154    0.01429    0.11599
 38 Pd    0.06221   -0.06414   -0.03881
 39 Pd    0.01826   -0.05212    0.01166
 40 Pd    0.04112   -0.00294   -0.03602
 41 Au   -0.00314    0.00481   -0.01331
 42 Au    0.01381    0.06984    0.11444
 43 Pd   -0.01481   -0.01005    0.01617
 44 Pd    0.03821   -0.01204   -0.02068
 45 Pd   -0.00713   -0.02566   -0.00664
 46 Pd    0.00525    0.03382    0.04169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322336   -0.001974   10.094184    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105712    2.158640   10.090171    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613021    3.993560   10.656651    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781742    1.813900   10.818950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298193    3.665082   11.514044    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476657    1.467444   11.532234    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937882    3.309979   12.461374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156045    1.131414   12.466828    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690560    2.909933   13.228990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904297    0.749538   13.274814    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402878    2.540921   14.059511    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584321    0.400167   14.052666    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055360    2.183635   14.909993    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287669    0.020384   14.918837    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770038    1.819141   15.724050    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.611102    4.000303   15.762162    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527767    1.431206   16.509785    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.343741    3.667999   16.587230    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.184187    1.078107   17.552078    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965322    3.297625   17.562190    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903906    0.739801   18.207833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688599    2.898584   18.212468    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568468    0.402635   18.923596    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.270271    2.580661   18.897467    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862471    4.352118   10.093056    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684767    6.608106   10.096099    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193667    8.434454   10.815647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396380    6.242679   10.779616    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841215    8.088743   11.540689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054711    5.868164   11.516996    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518974    7.743728   12.442256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.718672    5.523680   12.431740    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285092    7.341118   13.259971    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495697    5.098694   13.219357    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955124    6.977465   14.046915    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174062    4.749092   14.094631    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.691313    6.621816   14.915796    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.847488    4.397935   14.918533    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.412314    6.242070   15.754480    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160806    8.439070   15.738191    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061679    5.819568   16.614226    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.875314    8.040617   16.529461    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787844    5.487227   17.671040    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609012    7.671314   17.497946    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.562984    5.134467   18.185835    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301607    7.292076   18.167250    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.908920    7.075362   18.962746    ( 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 23:30:36  -134.720677  -2.21
iter:   2 23:31:35  -139.758913  -2.23  -2.31
iter:   3 23:32:33  -134.459964  -2.57  -1.93
iter:   4 23:33:32  -134.058674  -3.32  -2.46
iter:   5 23:34:31  -134.017750  -3.83  -2.88
iter:   6 23:35:30  -134.012317c -4.44  -3.02
iter:   7 23:36:29  -134.005521c -4.64  -3.16
iter:   8 23:37:52  -134.003481c -4.67  -3.30
iter:   9 23:39:16  -134.003845c -5.14  -3.42
iter:  10 23:40:39  -134.002472c -5.38  -3.52
iter:  11 23:42:00  -134.002883c -5.53  -3.55
iter:  12 23:43:25  -134.002368c -5.37  -3.74
iter:  13 23:44:49  -134.002005c -6.09  -3.88
iter:  14 23:46:14  -134.002244c -6.36  -4.00
iter:  15 23:47:38  -134.002033c -6.17  -4.00c
iter:  16 23:49:03  -134.001918c -6.47  -4.26c
iter:  17 23:50:28  -134.002116c -6.91  -4.35c
iter:  18 23:51:51  -134.002038c -7.11  -4.37c
iter:  19 23:53:16  -134.002060c -7.29  -4.50c
iter:  20 23:54:36  -134.002092c -7.22  -4.58c
iter:  21 23:55:50  -134.002032c -7.65c -4.66c

Converged after 21 iterations.

Dipole moment: (-161.914230, 0.739087, 0.048849) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.445996
Potential:      +36.462555
External:        +0.000000
XC:             +68.612946
Entropy (-ST):   -2.504535
Local:           -3.379269
--------------------------
Free energy:   -135.254300
Extrapolated:  -134.002032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43920    1.42960
  0   350     -0.42914    1.38775
  0   351     -0.40718    1.29072
  0   352     -0.38892    1.20509

  1   349     -0.40566    1.28371
  1   350     -0.37699    1.14728
  1   351     -0.35199    1.02338
  1   352     -0.33568    0.94189


Fermi level: -0.34731

No gap

Forces in eV/Ang:
  0 Pd   -0.00466   -0.02263   -0.01558
  1 Pd    0.00978    0.00721   -0.00021
  2 Au   -0.01334    0.02060   -0.01776
  3 Pd    0.00296    0.01884    0.01313
  4 Pd    0.01300   -0.01735   -0.00655
  5 Pd    0.01662   -0.00669    0.00982
  6 Pd   -0.00936    0.00357    0.04996
  7 Pd    0.01730    0.00796    0.03799
  8 Pd   -0.04455    0.01399    0.00792
  9 Pd   -0.03700    0.01743    0.00934
 10 Pd   -0.01377    0.01598   -0.03115
 11 Pd   -0.01070   -0.01581   -0.03045
 12 Pd    0.01170    0.02128    0.07839
 13 Pd    0.00040   -0.01799    0.04311
 14 Pd    0.04485   -0.01958   -0.02156
 15 Au    0.06381   -0.02083    0.00162
 16 Pd   -0.03435    0.02192   -0.00353
 17 Pd   -0.03505   -0.01254   -0.05656
 18 Au   -0.04128   -0.00763   -0.01427
 19 Au   -0.05548    0.03727    0.02438
 20 Pd   -0.00749    0.00759   -0.05691
 21 Pd    0.00749    0.02659   -0.03468
 22 Pd    0.00220   -0.01513   -0.02913
 23 Pd    0.03397   -0.01663    0.02479
 24 Pd    0.01110    0.00037   -0.00921
 25 Pd    0.00641   -0.01046   -0.03078
 26 Pd   -0.01647   -0.00541    0.01471
 27 Pd   -0.02371    0.00294   -0.01938
 28 Pd    0.03500   -0.02519    0.02762
 29 Pd    0.03530   -0.02053    0.02138
 30 Pd    0.00554    0.00452    0.03238
 31 Pd   -0.01869   -0.01365    0.02682
 32 Au   -0.01133    0.02560   -0.01629
 33 Au   -0.02201    0.02310   -0.03115
 34 Pd   -0.00148   -0.01261   -0.01733
 35 Pd    0.02565    0.00206   -0.02374
 36 Au    0.01347    0.01436    0.02420
 37 Au   -0.02373   -0.02146    0.04959
 38 Pd    0.04993   -0.05438    0.01065
 39 Pd    0.02797   -0.03858    0.00568
 40 Pd   -0.00915    0.03289   -0.01378
 41 Au   -0.03173    0.02792   -0.01254
 42 Au   -0.00238    0.06546    0.05261
 43 Pd    0.00345    0.00869   -0.04035
 44 Pd    0.00497   -0.01032   -0.02253
 45 Pd   -0.01277   -0.00723   -0.02442
 46 Pd    0.03830   -0.03917    0.04988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324408   -0.004974   10.094477    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108721    2.157311   10.091795    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612659    3.995727   10.647030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782555    1.816433   10.819061    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299033    3.664051   11.506739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478000    1.467677   11.527382    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935063    3.311946   12.470856    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157162    1.133260   12.474292    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685326    2.914673   13.227448    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898920    0.752329   13.276086    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400956    2.544605   14.052827    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582108    0.398804   14.045955    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056401    2.186579   14.924826    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289066    0.017881   14.926956    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774481    1.818371   15.722104    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.617432    3.999282   15.762412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525496    1.431594   16.504269    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342804    3.664192   16.579502    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.179551    1.076599   17.557550    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.958934    3.303008   17.572682    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902912    0.742311   18.200562    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687334    2.901504   18.207205    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567482    0.401220   18.915892    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.269929    2.580111   18.896790    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864153    4.349157   10.094531    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686997    6.606453   10.095139    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192231    8.433016   10.816772    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393159    6.242668   10.775375    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844257    8.086383   11.539700    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057342    5.866457   11.514521    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518263    7.744999   12.449177    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.715971    5.522399   12.436771    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282030    7.343133   13.257037    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.491293    5.100628   13.211929    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954397    6.975360   14.042529    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175939    4.750213   14.089760    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693340    6.619757   14.922840    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.847068    4.397110   14.931726    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.418608    6.234439   15.752904    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163716    8.434522   15.739462    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064367    5.821049   16.613571    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873200    8.040132   16.523991    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.789083    5.495607   17.688243    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609651    7.670617   17.497614    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.567326    5.133112   18.182931    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301038    7.289715   18.164563    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.910312    7.076175   18.968968    ( 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 23:57:45  -134.032435  -3.02
iter:   2 23:59:05  -134.211189  -3.69  -3.05
iter:   3 00:00:24  -134.025147c -4.01  -2.60
iter:   4 00:01:44  -134.012906c -4.82  -3.08
iter:   5 00:03:03  -134.012594c -5.17  -3.49
iter:   6 00:04:22  -134.011915c -5.39  -3.53
iter:   7 00:05:40  -134.011646c -5.37  -3.62
iter:   8 00:06:58  -134.011832c -5.65  -3.85
iter:   9 00:08:16  -134.011445c -6.02  -3.98
iter:  10 00:09:33  -134.011971c -6.17  -3.82
iter:  11 00:10:51  -134.011657c -6.34  -4.02c
iter:  12 00:12:08  -134.011639c -6.50  -4.26c
iter:  13 00:13:26  -134.011623c -6.91  -4.36c
iter:  14 00:14:45  -134.011577c -7.16  -4.48c
iter:  15 00:16:04  -134.011498c -6.97  -4.57c
iter:  16 00:17:21  -134.011745c -7.47c -4.67c

Converged after 16 iterations.

Dipole moment: (-161.517620, 1.089385, 0.052932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.244269
Potential:      +37.126726
External:        +0.000000
XC:             +68.731758
Entropy (-ST):   -2.502162
Local:           -3.374879
--------------------------
Free energy:   -135.262825
Extrapolated:  -134.011745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44152    1.42873
  0   350     -0.43109    1.38524
  0   351     -0.41060    1.29471
  0   352     -0.39012    1.19866

  1   349     -0.40894    1.28715
  1   350     -0.37926    1.14598
  1   351     -0.35520    1.02673
  1   352     -0.33890    0.94531


Fermi level: -0.34985

No gap

Forces in eV/Ang:
  0 Pd   -0.00983   -0.00670   -0.00058
  1 Pd    0.00259    0.00621    0.00835
  2 Au   -0.00163   -0.00523    0.00478
  3 Pd    0.00046   -0.00644    0.02325
  4 Pd    0.00660   -0.01056    0.00227
  5 Pd    0.01307    0.00020    0.01465
  6 Pd    0.00067   -0.00678    0.00613
  7 Pd    0.00554    0.00979    0.00440
  8 Pd   -0.02031   -0.00641    0.00631
  9 Pd   -0.01110    0.00247    0.00393
 10 Pd   -0.00225   -0.01182   -0.02278
 11 Pd   -0.00283   -0.00010   -0.01306
 12 Pd    0.00259   -0.01297    0.02572
 13 Pd    0.00162    0.00347    0.00834
 14 Pd    0.01917   -0.00586   -0.02308
 15 Au    0.01590    0.00022   -0.02151
 16 Pd   -0.02045    0.01090    0.00465
 17 Pd   -0.02171    0.00070   -0.01954
 18 Au   -0.01507   -0.00415   -0.02362
 19 Au   -0.03213    0.03063    0.01784
 20 Pd   -0.00214   -0.00988   -0.03811
 21 Pd    0.00957    0.02085   -0.02135
 22 Pd   -0.00084   -0.00039   -0.01624
 23 Pd    0.01669   -0.01128    0.01899
 24 Pd   -0.00247    0.00881   -0.00491
 25 Pd   -0.00921    0.00203   -0.01257
 26 Pd    0.00404    0.00256    0.00786
 27 Pd    0.00867   -0.00146   -0.01483
 28 Pd    0.01337   -0.00779    0.01584
 29 Pd    0.01108   -0.01168    0.01187
 30 Pd    0.00456    0.00305   -0.01204
 31 Pd   -0.00771   -0.00894    0.00361
 32 Au    0.00292    0.00423    0.00133
 33 Au    0.00276    0.01172   -0.01145
 34 Pd   -0.00362   -0.00063   -0.00870
 35 Pd    0.00414    0.00267   -0.02010
 36 Au    0.00834    0.00667    0.00187
 37 Au   -0.00073   -0.00997    0.02378
 38 Pd    0.02646   -0.01803   -0.01344
 39 Pd   -0.00053   -0.01532   -0.01986
 40 Pd   -0.01668    0.02388    0.00454
 41 Au   -0.02167    0.01658    0.01207
 42 Au    0.00217    0.02094    0.01514
 43 Pd    0.00408    0.00679   -0.03942
 44 Pd   -0.00082   -0.01120   -0.00832
 45 Pd    0.00544   -0.00224   -0.01067
 46 Pd    0.01041   -0.00405    0.01881

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.553    32.553   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.366   132.366   1.1% |
Hamiltonian:                                21.964     0.089   0.0% |
 Atomic:                                     4.015     3.058   0.0% |
  XC Correction:                             0.958     0.958   0.0% |
 Calculate atomic Hamiltonians:             12.715    12.715   0.1% |
 Communicate:                                0.119     0.119   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.974     4.974   0.0% |
LCAO initialization:                       122.370     0.579   0.0% |
 LCAO eigensolver:                           6.864     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.446     0.446   0.0% |
  Potential matrix:                          6.277     6.277   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                             113.366   113.366   1.0% |
 Set positions (LCAO WFS):                   1.561     0.310   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.864     0.864   0.0% |
  ST tci:                                    0.319     0.319   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.899     0.899   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               11292.718  1232.216  10.6% |---|
 Davidson:                                8633.719  1602.773  13.8% |-----|
  Apply H:                                 857.247   841.191   7.2% |--|
   HMM T:                                   16.056    16.056   0.1% |
  Subspace diag:                          1488.731     0.042   0.0% |
   calc_h_matrix:                         1103.618   232.066   2.0% ||
    Apply H:                               871.552   853.492   7.3% |--|
     HMM T:                                 18.059    18.059   0.2% |
   diagonalize:                             35.619    35.619   0.3% |
   rotate_psi:                             349.452   349.452   3.0% ||
  calc. matrices:                         3158.039  1375.520  11.8% |----|
   Apply H:                               1782.519  1747.997  15.0% |-----|
    HMM T:                                  34.523    34.523   0.3% |
  diagonalize:                             910.961   910.961   7.8% |--|
  rotate_psi:                              615.967   615.967   5.3% |-|
 Density:                                  898.678     0.009   0.0% |
  Atomic density matrices:                   2.234     2.234   0.0% |
  Mix:                                     360.233   360.233   3.1% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          536.092   536.083   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              499.623     2.453   0.0% |
  Atomic:                                   94.397    74.621   0.6% |
   XC Correction:                           19.776    19.776   0.2% |
  Calculate atomic Hamiltonians:           287.487   287.487   2.5% ||
  Communicate:                               0.135     0.135   0.0% |
  Poisson:                                   1.364     1.364   0.0% |
  XC 3D grid:                              113.786   113.786   1.0% |
 Orthonormalize:                            28.483     0.003   0.0% |
  calc_s_matrix:                             4.760     4.760   0.0% |
  inverse-cholesky:                          0.497     0.497   0.0% |
  projections:                              16.166    16.166   0.1% |
  rotate_psi_s:                              7.058     7.058   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      53.149    53.149   0.5% |
-------------------------------------------------------------------
Total:                                             11656.063 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 00:17:46 2023
