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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 20:44:21 2023
Arch:   x86_64
Pid:    54613
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: -10001714.413917

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: 222.86 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Au                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     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 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 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 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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     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 Au    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     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 20:47:43  -176.900721
iter:   2 20:48:55  -166.057302  -1.35  -1.21
iter:   3 20:50:07  -189.586682  -1.29  -1.27
iter:   4 20:51:18  -157.976586  -1.27  -1.21
iter:   5 20:52:31  -146.357977  -0.73  -1.36
iter:   6 20:53:44  -141.183163  -1.78  -1.74
iter:   7 20:54:54  -139.505899  -2.33  -1.82
iter:   8 20:55:58  -139.299029  -2.06  -1.86
iter:   9 20:57:03  -138.135484  -2.62  -1.92
iter:  10 20:58:10  -137.477473  -2.43  -1.98
iter:  11 20:59:29  -137.406808  -2.61  -2.09
iter:  12 21:00:47  -137.203459c -3.14  -2.17
iter:  13 21:01:55  -137.041110  -2.87  -2.27
iter:  14 21:03:55  -137.033649c -3.38  -2.49
iter:  15 21:05:25  -137.373090c -3.51  -2.63
iter:  16 21:06:31  -136.985326  -3.55  -2.39
iter:  17 21:07:42  -136.975810  -3.88  -2.91
iter:  18 21:09:08  -136.976246c -4.44  -3.09
iter:  19 21:10:27  -136.974365c -4.87  -3.14
iter:  20 21:12:01  -136.975646c -4.89  -3.18
iter:  21 21:13:31  -136.974833c -5.06  -3.30
iter:  22 21:15:03  -136.977910c -5.26  -3.39
iter:  23 21:16:38  -136.974329c -5.72  -3.32
iter:  24 21:17:53  -136.974385c -5.70  -3.55
iter:  25 21:19:14  -136.974299c -5.90  -3.74
iter:  26 21:20:48  -136.974722c -5.95  -3.90
iter:  27 21:22:19  -136.974297c -6.67  -3.98
iter:  28 21:23:35  -136.974569c -6.68  -4.10c
iter:  29 21:25:02  -136.974231c -6.76  -4.01c
iter:  30 21:26:18  -136.974247c -6.86  -4.25c
iter:  31 21:27:34  -136.974175c -7.33  -4.39c
iter:  32 21:28:50  -136.974174c -7.52c -4.45c

Converged after 32 iterations.

Dipole moment: (-157.582939, -0.746314, 0.015681) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -216.546323
Potential:      +13.389271
External:        +0.000000
XC:             +71.239584
Entropy (-ST):   -2.684919
Local:           -3.714246
--------------------------
Free energy:   -138.316633
Extrapolated:  -136.974174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.37021    1.51907
  0   360     -0.35537    1.46278
  0   361     -0.34416    1.41762
  0   362     -0.32894    1.35284

  1   359     -0.31072    1.27069
  1   360     -0.29768    1.20928
  1   361     -0.28209    1.13365
  1   362     -0.26674    1.05762


Fermi level: -0.25520

No gap

Forces in eV/Ang:
  0 Pd    0.07124   -0.01710    0.44415
  1 Pd   -0.14150   -0.11553    0.24927
  2 Pd    0.06876    0.13768    0.07478
  3 Au    0.30938   -0.10699   -0.72743
  4 Pd   -0.16870    0.08651   -0.43576
  5 Pd    0.12210    0.01249   -0.50973
  6 Au   -0.28696    0.41718   -0.04115
  7 Pd   -0.27736    0.00366   -0.29269
  8 Pd    0.10592    0.24108   -0.03022
  9 Au   -0.05692   -0.14572    0.23870
 10 Au    0.28644    0.05188   -0.08591
 11 Au    0.00518   -0.04331    0.03342
 12 Pd   -0.00294    0.01087    0.24710
 13 Pd    0.27842    0.12449   -0.03635
 14 Pd   -0.22524    0.04375    0.29486
 15 Au   -0.11234   -0.06603    0.23195
 16 Pd    0.04725   -0.02184    0.41441
 17 Pd    0.26947    0.01077    0.28789
 18 Pd    0.16398    0.08088    0.26053
 19 Pd    0.00326   -0.02505    0.23485
 20 Pd    0.03867    0.00206   -0.14970
 21 Pd   -0.01457   -0.07642    0.00034
 22 Pd   -0.16832    0.11875   -0.36209
 23 Pd   -0.03648    0.08452   -0.44023
 24 Pd    0.09505    0.12566    0.28594
 25 Pd    0.07501   -0.07793    0.49953
 26 Pd   -0.11038   -0.10702   -0.17969
 27 Pd   -0.06672   -0.04122    0.03019
 28 Pd    0.09052   -0.25344   -0.49510
 29 Pd    0.02331    0.08076   -0.41452
 30 Pd   -0.06372    0.00437   -0.40238
 31 Pd   -0.00055    0.15008   -0.25215
 32 Au   -0.10405   -0.20935   -0.01033
 33 Pd    0.04330   -0.02554   -0.30550
 34 Pd   -0.04877   -0.27741    0.15533
 35 Pd    0.07851    0.06429    0.21406
 36 Au   -0.11974   -0.11088   -0.27039
 37 Pd   -0.22370   -0.02390    0.04543
 38 Pd    0.31348    0.02883    0.09580
 39 Pd   -0.04940    0.04753    0.31731
 40 Pd    0.04228   -0.05899    0.09571
 41 Pd   -0.25888   -0.00502    0.31702
 42 Pd   -0.25018   -0.12538    0.49023
 43 Au    0.11559    0.08416    0.86366
 44 Pd    0.13648   -0.10933    0.10014
 45 Pd    0.15650   -0.06599   -0.07711
 46 Pd   -0.05113    0.06179   -0.48831
 47 Pd   -0.10113    0.03601   -0.46221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288010   -0.001710   10.044415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061922    2.187092   10.024927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594982    4.044617   10.826865    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823859    1.821505   10.746644    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264016    3.673059   11.595198    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497910    1.467012   11.587800    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944969    3.339686   12.454045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150743    1.099688   12.428891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701106    2.955635   13.274524    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889635    0.718310   13.301417    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411937    2.570273   14.088342    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588625    0.362110   14.100275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075778    2.199732   14.941029    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308728    0.012449   14.912685    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770396    1.836579   15.765192    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576873    4.024246   15.758901    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490425    1.463580   16.596534    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307833    3.665486   16.583882    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194877    1.107411   17.400533    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973991    3.295463   17.397965    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899194    0.733088   18.178896    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689057    2.923885   18.193901    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571275    0.378316   18.977044    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379645    2.573538   18.969229    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880763    4.409856   10.028594    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673945    6.588142   10.049953    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167441    8.417438   10.801418    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376621    6.225372   10.822406    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880310    8.036354   11.589263    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078403    5.871130   11.597321    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557665    7.695695   12.417922    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768797    5.511621   12.432945    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270481    7.307882   13.276514    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490030    5.127617   13.246996    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968788    6.934634   14.112466    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186330    4.770160   14.118339    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.654470    6.584847   14.889281    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848888    4.394900   14.920863    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.414641    6.232377   15.745286    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173539    8.432892   15.767437    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080300    5.857154   16.564664    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.845370    8.061196   16.586795    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.743834    5.484075   17.423502    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575596    7.703673   17.460845    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499347    5.119238   18.203880    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296535    7.322217   18.186155    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173366    4.769910   18.964421    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963552    6.965976   18.967032    ( 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 21:31:21  -152.535380  -1.21
iter:   2 21:33:19  -212.850510  -0.93  -1.67
iter:   3 21:35:12  -143.663615  -1.48  -1.32
iter:   4 21:36:31  -139.137920  -2.06  -1.95
iter:   5 21:37:51  -138.211099  -2.65  -2.15
iter:   6 21:39:10  -137.835353  -3.34  -2.25
iter:   7 21:40:30  -137.513025  -2.74  -2.39
iter:   8 21:41:51  -137.450331  -3.88  -2.60
iter:   9 21:43:09  -137.418961c -3.54  -2.70
iter:  10 21:44:29  -137.408641c -3.89  -2.84
iter:  11 21:45:43  -137.407105c -4.46  -2.97
iter:  12 21:47:00  -137.434069c -4.61  -3.02
iter:  13 21:48:18  -137.405485c -4.53  -2.89
iter:  14 21:49:31  -137.401568c -4.53  -3.11
iter:  15 21:50:45  -137.401013c -5.19  -3.37
iter:  16 21:51:59  -137.399903c -5.13  -3.47
iter:  17 21:53:18  -137.399667c -5.20  -3.63
iter:  18 21:54:30  -137.401027c -5.61  -3.71
iter:  19 21:55:41  -137.400055c -5.89  -3.50
iter:  20 21:57:01  -137.399303c -6.03  -3.70
iter:  21 21:58:06  -137.399370c -6.23  -3.92
iter:  22 21:59:12  -137.399179c -6.29  -4.02c
iter:  23 22:00:15  -137.399189c -6.58  -4.09c
iter:  24 22:01:32  -137.399239c -6.74  -4.20c
iter:  25 22:02:54  -137.399536c -6.57  -4.30c
iter:  26 22:04:15  -137.399229c -7.02  -4.07c
iter:  27 22:05:33  -137.399320c -7.21  -4.54c
iter:  28 22:06:46  -137.399274c -7.65c -4.78c

Converged after 28 iterations.

Dipole moment: (-160.128992, -1.949867, 0.021915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -226.314792
Potential:      +21.931327
External:        +0.000000
XC:             +72.014973
Entropy (-ST):   -2.683716
Local:           -3.688923
--------------------------
Free energy:   -138.741132
Extrapolated:  -137.399274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38235    1.53385
  0   360     -0.36077    1.45232
  0   361     -0.34980    1.40764
  0   362     -0.33529    1.34540

  1   359     -0.30980    1.22863
  1   360     -0.29905    1.17711
  1   361     -0.28943    1.13018
  1   362     -0.27447    1.05604


Fermi level: -0.26325

No gap

Forces in eV/Ang:
  0 Pd    0.04722   -0.04926    0.08661
  1 Pd   -0.00563   -0.05986    0.16013
  2 Pd    0.01915   -0.01374   -0.04590
  3 Au    0.05636   -0.09600   -0.21457
  4 Pd   -0.08896    0.08762   -0.29187
  5 Pd   -0.07718    0.05998   -0.25189
  6 Au   -0.01756   -0.08835    0.01749
  7 Pd    0.03774    0.03909    0.00849
  8 Pd   -0.05572   -0.03424   -0.07101
  9 Au   -0.00580    0.07194   -0.13932
 10 Au    0.00680    0.04981    0.02227
 11 Au    0.03084    0.06518   -0.00310
 12 Pd    0.03073   -0.00447    0.03927
 13 Pd    0.00091   -0.05241    0.09396
 14 Pd   -0.03049    0.03656    0.02830
 15 Au    0.03846    0.05071    0.02901
 16 Pd    0.09440   -0.07461   -0.08168
 17 Pd    0.05959   -0.04388   -0.05562
 18 Pd    0.09545    0.00183    0.21490
 19 Pd    0.05511   -0.01776    0.24048
 20 Pd   -0.04792    0.06423    0.06410
 21 Pd   -0.07264    0.01862    0.10237
 22 Pd   -0.17682    0.09806   -0.06583
 23 Pd   -0.01197    0.05432   -0.15458
 24 Pd    0.07651    0.01974    0.12188
 25 Pd    0.07637   -0.06184    0.10670
 26 Pd    0.03472   -0.00873   -0.02333
 27 Pd    0.05116   -0.03233   -0.08903
 28 Pd   -0.11442    0.03494   -0.23245
 29 Pd   -0.08855    0.14282   -0.27321
 30 Pd   -0.05732    0.07374    0.03921
 31 Pd   -0.06692    0.03095    0.02160
 32 Au    0.01380   -0.01712   -0.02298
 33 Pd    0.02935   -0.04189    0.02622
 34 Pd   -0.07062   -0.04809    0.01112
 35 Pd   -0.05125    0.01057    0.05760
 36 Au    0.12724    0.01817    0.17575
 37 Pd   -0.01202   -0.05309    0.07021
 38 Pd   -0.08583    0.00369    0.06140
 39 Pd   -0.03666   -0.01798    0.07268
 40 Pd    0.08337   -0.05738   -0.05366
 41 Pd    0.09227   -0.07826   -0.07098
 42 Pd   -0.00022   -0.03493    0.23102
 43 Au    0.05206   -0.11689    0.29881
 44 Pd   -0.00832   -0.00408    0.04149
 45 Pd    0.05035   -0.00152    0.02566
 46 Pd    0.01258    0.05447   -0.18459
 47 Pd   -0.08881    0.02228   -0.15083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295411   -0.008278   10.064304    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.058361    2.177201   10.050180    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598786    4.045653   10.822572    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837211    1.807221   10.704883    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249378    3.685871   11.549544    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490617    1.474842   11.545708    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936971    3.336925   12.455425    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149925    1.104701   12.424068    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696198    2.956164   13.264944    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887756    0.724464   13.288621    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.418565    2.577612   14.089426    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592626    0.369473   14.100557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079602    2.199387   14.950968    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314450    0.008334   14.923825    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762007    1.842080   15.774706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579469    4.029323   15.767238    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503304    1.453714   16.594561    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320790    3.660159   16.582652    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210240    1.109272   17.432932    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981019    3.292715   17.433079    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893919    0.741244   18.183979    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679585    2.924698   18.206842    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545544    0.393098   18.961434    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377398    2.582103   18.940832    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892344    4.414881   10.049753    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685105    6.578760   10.073495    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169605    8.414179   10.794851    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381741    6.220457   10.811766    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867676    8.035665   11.549922    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067685    5.890801   11.554453    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549139    7.705100   12.414773    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760330    5.518553   12.430595    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270129    7.301502   13.273402    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494610    5.121810   13.244156    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958883    6.922972   14.116999    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181437    4.772790   14.129927    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.668135    6.584910   14.906041    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842863    4.387710   14.930649    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.410110    6.233424   15.754974    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167912    8.431578   15.783011    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091686    5.848716   16.559812    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.851814    8.051207   16.584211    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.738767    5.477136   17.462565    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584502    7.690600   17.515993    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501044    5.116521   18.211140    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306049    7.320697   18.187844    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173925    4.778037   18.931264    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950295    6.969516   18.938666    ( 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 22:08:31  -141.912972  -1.74
iter:   2 22:09:45  -164.273083  -1.48  -1.93
iter:   3 22:10:59  -139.620914  -1.96  -1.59
iter:   4 22:12:12  -137.967448  -2.60  -2.17
iter:   5 22:13:26  -137.671037  -3.17  -2.43
iter:   6 22:14:40  -137.589241  -3.86  -2.59
iter:   7 22:15:52  -137.542936c -3.87  -2.77
iter:   8 22:16:59  -137.536274c -4.32  -2.95
iter:   9 22:18:01  -137.529983c -4.23  -3.02
iter:  10 22:18:58  -137.530451c -4.82  -3.19
iter:  11 22:20:00  -137.529462c -5.09  -3.25
iter:  12 22:21:03  -137.527087c -5.23  -3.29
iter:  13 22:22:05  -137.528042c -4.89  -3.45
iter:  14 22:23:08  -137.527094c -5.55  -3.40
iter:  15 22:24:05  -137.525860c -5.74  -3.60
iter:  16 22:25:07  -137.526380c -5.98  -3.68
iter:  17 22:26:09  -137.525547c -6.10  -3.68
iter:  18 22:27:11  -137.525621c -5.98  -3.85
iter:  19 22:28:14  -137.525596c -6.46  -4.04c
iter:  20 22:29:12  -137.526187c -6.32  -4.09c
iter:  21 22:30:13  -137.525656c -6.80  -3.96
iter:  22 22:31:16  -137.525862c -6.76  -4.28c
iter:  23 22:32:19  -137.525810c -7.13  -4.45c
iter:  24 22:33:22  -137.525867c -7.43c -4.38c

Converged after 24 iterations.

Dipole moment: (-159.743978, -1.455450, 0.023685) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -229.771996
Potential:      +24.694705
External:        +0.000000
XC:             +72.574457
Entropy (-ST):   -2.669136
Local:           -3.688465
--------------------------
Free energy:   -138.860435
Extrapolated:  -137.525867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39284    1.53446
  0   360     -0.37085    1.45138
  0   361     -0.35627    1.39146
  0   362     -0.34578    1.34615

  1   359     -0.31803    1.21875
  1   360     -0.30706    1.16592
  1   361     -0.29879    1.12547
  1   362     -0.28361    1.05016


Fermi level: -0.27357

No gap

Forces in eV/Ang:
  0 Pd    0.03246   -0.05749   -0.03017
  1 Pd    0.04129   -0.02534    0.03138
  2 Pd   -0.02793   -0.03192   -0.05096
  3 Au   -0.02445   -0.01193   -0.12699
  4 Pd    0.00983    0.02180   -0.11167
  5 Pd   -0.02763    0.03576   -0.08071
  6 Au   -0.03963    0.03033    0.03332
  7 Pd   -0.02803    0.02609    0.14475
  8 Pd   -0.03250   -0.04368   -0.05210
  9 Au    0.04486   -0.00827   -0.06328
 10 Au   -0.02992   -0.01653   -0.09272
 11 Au   -0.02998    0.00348   -0.08441
 12 Pd    0.01489   -0.04034    0.03845
 13 Pd   -0.01388   -0.01557    0.09436
 14 Pd    0.04807   -0.01415   -0.01390
 15 Au    0.00014   -0.03446    0.02478
 16 Pd    0.04868   -0.06401   -0.10616
 17 Pd    0.00836   -0.04303   -0.11878
 18 Pd    0.02282   -0.02660    0.12933
 19 Pd    0.03441   -0.00804    0.15409
 20 Pd   -0.02462    0.02627    0.07213
 21 Pd   -0.01439    0.03751    0.04881
 22 Pd   -0.12025    0.06206   -0.01210
 23 Pd   -0.01797    0.02848   -0.03664
 24 Pd    0.04176   -0.03864    0.04726
 25 Pd    0.06918   -0.03209   -0.02280
 26 Pd    0.01535    0.02517   -0.02681
 27 Pd    0.01532    0.01846   -0.06120
 28 Pd   -0.05699    0.05453   -0.07449
 29 Pd   -0.03801   -0.00524   -0.12103
 30 Pd   -0.04062    0.04265    0.15848
 31 Pd   -0.06163    0.03040    0.17887
 32 Au   -0.00507    0.04598   -0.00971
 33 Pd   -0.02400    0.00937    0.02309
 34 Pd    0.03165    0.06179   -0.06639
 35 Pd   -0.02301   -0.02065   -0.08509
 36 Au    0.00353    0.02826    0.11244
 37 Pd    0.07231   -0.01025    0.05763
 38 Pd   -0.03679   -0.00445    0.06117
 39 Pd    0.02857   -0.00668   -0.04152
 40 Pd    0.03567   -0.03191   -0.10337
 41 Pd    0.10405   -0.01503   -0.12886
 42 Pd    0.06380   -0.03361    0.11537
 43 Au   -0.00569   -0.02071    0.16795
 44 Pd   -0.02199   -0.01267    0.03874
 45 Pd    0.00323    0.01069    0.04531
 46 Pd    0.01497    0.03432   -0.02352
 47 Pd   -0.05621    0.03902   -0.00722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304436   -0.020181   10.073490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061530    2.167708   10.068543    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596829    4.042908   10.813855    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.842868    1.798215   10.658382    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242822    3.695571   11.507887    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485032    1.483756   11.509339    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.923641    3.346296   12.460666    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141403    1.110854   12.440987    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690570    2.952772   13.252516    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893308    0.723618   13.276821    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.420380    2.578625   14.074069    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589558    0.372353   14.087818    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083426    2.193038   14.964339    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.318325    0.005944   14.942626    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763189    1.842629   15.780307    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578992    4.025005   15.777612    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516732    1.439410   16.582687    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330920    3.651409   16.567362    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222169    1.106919   17.469727    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989277    3.290016   17.474503    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888471    0.748650   18.195328    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673361    2.929894   18.219678    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.514083    0.410364   18.948399    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373177    2.591143   18.917790    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904818    4.412496   10.069494    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701462    6.568915   10.086047    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171380    8.415396   10.785570    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385279    6.220855   10.798307    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854912    8.040534   11.515823    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057757    5.898881   11.512716    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538484    7.715615   12.433026    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747248    5.528141   12.454427    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.267773    7.303367   13.270496    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493233    5.120635   13.242507    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959277    6.924305   14.110449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176936    4.771454   14.124027    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.672481    6.587879   14.926733    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848825    4.382916   14.944237    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.406783    6.233530   15.769766    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169511    8.430652   15.786968    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102403    5.839534   16.542895    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867248    8.044806   16.567190    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.743406    5.467376   17.502931    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.588713    7.683294   17.576118    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500110    5.111956   18.221491    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312465    7.320879   18.194607    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175812    4.787513   18.907747    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.934796    6.977563   18.919975    ( 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 22:34:50  -139.475230  -1.86
iter:   2 22:35:53  -146.466582  -1.92  -2.11
iter:   3 22:36:53  -139.318844  -2.27  -1.84
iter:   4 22:37:51  -137.694923  -3.02  -2.19
iter:   5 22:38:54  -137.648532  -3.46  -2.75
iter:   6 22:39:57  -137.615296c -3.98  -2.78
iter:   7 22:41:00  -137.603018c -4.29  -2.99
iter:   8 22:42:03  -137.599721c -4.29  -3.11
iter:   9 22:43:00  -137.599262c -4.77  -3.27
iter:  10 22:43:58  -137.601187c -4.99  -3.32
iter:  11 22:44:55  -137.597540c -5.09  -3.32
iter:  12 22:45:50  -137.596344c -5.14  -3.52
iter:  13 22:46:46  -137.595908c -5.72  -3.79
iter:  14 22:48:19  -137.596076c -6.08  -3.76
iter:  15 22:49:47  -137.595462c -6.03  -3.89
iter:  16 22:51:23  -137.595755c -5.93  -3.95
iter:  17 22:52:58  -137.595674c -6.32  -3.96
iter:  18 22:54:21  -137.595659c -6.81  -4.20c
iter:  19 22:55:48  -137.595625c -7.02  -4.31c
iter:  20 22:57:13  -137.595824c -6.94  -4.35c
iter:  21 22:58:36  -137.595716c -7.16  -4.43c
iter:  22 22:59:59  -137.595791c -7.46c -4.56c

Converged after 22 iterations.

Dipole moment: (-159.063399, -0.643922, 0.026405) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -233.821610
Potential:      +27.961791
External:        +0.000000
XC:             +73.275285
Entropy (-ST):   -2.650647
Local:           -3.685934
--------------------------
Free energy:   -138.921115
Extrapolated:  -137.595791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40622    1.53084
  0   360     -0.38418    1.44714
  0   361     -0.36734    1.37731
  0   362     -0.36048    1.34749

  1   359     -0.33434    1.22782
  1   360     -0.32155    1.16640
  1   361     -0.31149    1.11711
  1   362     -0.29607    1.04053


Fermi level: -0.28796

No gap

Forces in eV/Ang:
  0 Pd    0.00796   -0.02668   -0.01922
  1 Pd    0.04090   -0.00801   -0.02729
  2 Pd   -0.04001   -0.01002   -0.01297
  3 Au   -0.05528    0.02988   -0.02791
  4 Pd    0.03324   -0.02075    0.00342
  5 Pd    0.01292   -0.01322    0.00575
  6 Au    0.00763   -0.00405    0.04745
  7 Pd    0.00258   -0.01459    0.08170
  8 Pd   -0.03111   -0.01525   -0.03970
  9 Au   -0.01198    0.03483   -0.05333
 10 Au   -0.08424   -0.01069   -0.07998
 11 Au   -0.00300    0.01043   -0.08772
 12 Pd    0.03396   -0.02533    0.02175
 13 Pd   -0.03135   -0.01138    0.09273
 14 Pd    0.06169   -0.04677   -0.01926
 15 Au    0.03081   -0.05332   -0.02912
 16 Pd    0.01095   -0.03034   -0.06988
 17 Pd   -0.02406   -0.02916   -0.09498
 18 Pd   -0.03313   -0.03233    0.03444
 19 Pd    0.00047    0.00093    0.02446
 20 Pd   -0.00322   -0.01538    0.02135
 21 Pd    0.03375    0.01852    0.01437
 22 Pd   -0.03270    0.01632    0.01245
 23 Pd   -0.02284   -0.00354    0.02745
 24 Pd    0.01716   -0.03587    0.00420
 25 Pd    0.01379   -0.00375   -0.00121
 26 Pd   -0.01253    0.03666   -0.00590
 27 Pd   -0.01839    0.03665    0.00269
 28 Pd    0.03005    0.00832   -0.00299
 29 Pd    0.00608   -0.04181   -0.00294
 30 Pd   -0.00773   -0.00425    0.08515
 31 Pd   -0.01193    0.02170    0.09331
 32 Au   -0.00736    0.02827   -0.00389
 33 Pd   -0.05128    0.03432    0.01359
 34 Pd    0.01314    0.04681   -0.09315
 35 Pd   -0.00473    0.01823   -0.11464
 36 Au    0.01213   -0.00001    0.10656
 37 Pd    0.05106   -0.00974    0.03412
 38 Pd   -0.00759   -0.01207    0.01593
 39 Pd    0.06372   -0.01515   -0.05002
 40 Pd    0.01764    0.01136   -0.07711
 41 Pd    0.03801    0.01200   -0.04453
 42 Pd    0.04729    0.02575    0.02203
 43 Au   -0.04671    0.03769    0.05359
 44 Pd   -0.00303   -0.00259    0.02452
 45 Pd   -0.03796    0.01494    0.02387
 46 Pd   -0.01043    0.01011    0.05273
 47 Pd    0.01090    0.04213    0.02804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308338   -0.026809   10.076666    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066621    2.163242   10.072376    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591872    4.041662   10.810229    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839295    1.798332   10.638380    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243579    3.696534   11.493361    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485175    1.484679   11.496308    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.920266    3.348427   12.467986    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139206    1.110695   12.453333    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685100    2.950981   13.243615    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892274    0.728458   13.266657    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411285    2.578527   14.060508    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589156    0.375102   14.073975    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089142    2.188508   14.971769    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.316506    0.003852   14.959738    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769781    1.837365   15.780968    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582996    4.017580   15.777456    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522475    1.431408   16.572315    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332132    3.645272   16.552717    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222473    1.102694   17.486093    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991771    3.289208   17.490650    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886484    0.749024   18.200407    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675434    2.933159   18.225626    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.500094    0.417998   18.944463    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368955    2.593711   18.912100    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911199    4.408360   10.077348    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707971    6.565143   10.092896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169959    8.419723   10.781657    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383929    6.225025   10.794926    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855235    8.041605   11.502450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055430    5.897639   11.497768    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534196    7.718206   12.445939    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742175    5.534168   12.470025    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.265983    7.305943   13.269008    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486897    5.124145   13.242654    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959623    6.928335   14.097956    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175099    4.774204   14.109916    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.676312    6.588060   14.946018    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855177    4.379720   14.952681    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.405587    6.232172   15.776150    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177386    8.428444   15.784112    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108335    5.838082   16.529235    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875111    8.043909   16.558875    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.749060    5.467725   17.519917    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584801    7.685539   17.604218    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500206    5.110073   18.227914    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310331    7.322487   18.198980    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.174668    4.791847   18.904552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931370    6.985216   18.915078    ( 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 23:01:58  -137.829427  -2.51
iter:   2 23:03:24  -137.966231  -2.98  -2.60
iter:   3 23:04:48  -138.248137  -3.26  -2.51
iter:   4 23:06:10  -137.627421  -3.75  -2.32
iter:   5 23:07:32  -137.622334  -4.53  -3.17
iter:   6 23:08:55  -137.620051c -4.73  -3.28
iter:   7 23:10:16  -137.618324c -4.84  -3.39
iter:   8 23:11:39  -137.618340c -5.18  -3.55
iter:   9 23:13:02  -137.617929c -5.46  -3.64
iter:  10 23:14:24  -137.618074c -5.50  -3.58
iter:  11 23:15:46  -137.617242c -5.77  -3.71
iter:  12 23:17:08  -137.616972c -6.23  -4.03c
iter:  13 23:18:34  -137.617053c -6.38  -4.08c
iter:  14 23:19:56  -137.617077c -6.42  -4.22c
iter:  15 23:21:18  -137.617100c -6.61  -4.36c
iter:  16 23:22:41  -137.617043c -7.01  -4.45c
iter:  17 23:24:02  -137.617094c -7.33  -4.39c
iter:  18 23:25:22  -137.617020c -7.38  -4.57c
iter:  19 23:26:37  -137.617074c -7.65c -4.68c

Converged after 19 iterations.

Dipole moment: (-158.405349, -0.113811, 0.026595) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.837597
Potential:      +29.604538
External:        +0.000000
XC:             +73.616322
Entropy (-ST):   -2.642504
Local:           -3.679085
--------------------------
Free energy:   -138.938326
Extrapolated:  -137.617074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41266    1.52677
  0   360     -0.39095    1.44393
  0   361     -0.37494    1.37741
  0   362     -0.36816    1.34801

  1   359     -0.34369    1.23627
  1   360     -0.33048    1.17299
  1   361     -0.31830    1.11338
  1   362     -0.30225    1.03357


Fermi level: -0.29553

No gap

Forces in eV/Ang:
  0 Pd   -0.01155    0.00351    0.00020
  1 Pd    0.00742    0.00966   -0.01972
  2 Pd   -0.00467   -0.00077    0.01559
  3 Au   -0.01319    0.00976    0.01907
  4 Pd    0.01634   -0.02240    0.03818
  5 Pd    0.01033   -0.02263    0.01246
  6 Au    0.01942   -0.00862    0.00901
  7 Pd   -0.00063   -0.01823    0.02238
  8 Pd   -0.02724    0.00879   -0.02407
  9 Au   -0.00475    0.01808   -0.02791
 10 Au   -0.01314    0.00547   -0.04763
 11 Au   -0.01773   -0.02233   -0.04284
 12 Pd   -0.00706   -0.00441    0.01090
 13 Pd   -0.00105   -0.00300    0.04577
 14 Pd    0.04170   -0.03465   -0.01700
 15 Au    0.01907   -0.03031   -0.01953
 16 Pd   -0.01303   -0.00003   -0.01225
 17 Pd   -0.00277    0.00093   -0.02802
 18 Pd   -0.03246   -0.00807   -0.01642
 19 Pd   -0.01629    0.00989   -0.03798
 20 Pd   -0.00896   -0.01396   -0.01552
 21 Pd    0.02900    0.00904   -0.01786
 22 Pd    0.01247    0.00568    0.02377
 23 Pd   -0.00902   -0.01282    0.01931
 24 Pd   -0.00960   -0.00688    0.00142
 25 Pd   -0.01692    0.00803    0.00676
 26 Pd   -0.00029    0.00241    0.00580
 27 Pd   -0.01308    0.00711    0.03279
 28 Pd    0.02777    0.00387    0.01323
 29 Pd    0.01829   -0.02623    0.02698
 30 Pd    0.01962   -0.02208    0.03500
 31 Pd    0.01377   -0.00142    0.02526
 32 Au   -0.01379    0.02178    0.01275
 33 Pd   -0.03571    0.02759    0.00455
 34 Pd    0.02092    0.03376   -0.05366
 35 Pd   -0.01348    0.00384   -0.05615
 36 Au   -0.00787   -0.00048    0.05782
 37 Pd    0.02234   -0.00219    0.01415
 38 Pd    0.02006   -0.00989   -0.00179
 39 Pd    0.03194   -0.01597   -0.03226
 40 Pd   -0.00976    0.00991   -0.00742
 41 Pd   -0.00200    0.01702   -0.01089
 42 Pd    0.01484    0.02706   -0.01851
 43 Au   -0.03398    0.02763    0.01327
 44 Pd    0.01199    0.00738   -0.00558
 45 Pd   -0.02155   -0.00386   -0.00602
 46 Pd   -0.01577    0.00282    0.01355
 47 Pd    0.01601    0.01392    0.01456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307419   -0.027265   10.076975    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068271    2.163852   10.070490    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590637    4.041317   10.811604    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837069    1.799496   10.638389    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245668    3.693944   11.496110    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486293    1.482044   11.496159    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922452    3.347145   12.470111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139143    1.108442   12.457808    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680862    2.951647   13.239406    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891511    0.731597   13.261501    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.408254    2.579257   14.053006    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587001    0.372853   14.066882    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089083    2.187388   14.973952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315938    0.003037   14.967777    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775886    1.832411   15.778800    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586050    4.013003   15.774855    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521697    1.430299   16.569092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331837    3.644532   16.547117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218501    1.101100   17.486266    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990137    3.290321   17.488152    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885034    0.747415   18.199296    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679215    2.934756   18.224328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.499737    0.419724   18.947047    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367297    2.592461   18.913843    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910878    4.406939   10.078510    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706736    6.565624   10.094498    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169846    8.420642   10.781977    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382240    6.226426   10.798438    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858540    8.042399   11.502360    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057266    5.894409   11.499103    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536048    7.715886   12.452165    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743166    5.534710   12.475241    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.264144    7.309050   13.270364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481668    5.127971   13.243478    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962129    6.933097   14.089614    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173073    4.775054   14.101104    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.676159    6.588098   14.956129    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858850    4.378959   14.955580    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.407577    6.230755   15.776740    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182345    8.426112   15.779674    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107992    5.839107   16.526442    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876132    8.045787   16.556227    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751762    5.471205   17.519790    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580073    7.689036   17.609287    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501616    5.110824   18.228037    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.307334    7.322262   18.198868    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172600    4.792780   18.905892    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.932895    6.987934   18.916321    ( 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 23:28:24  -137.718791  -3.20
iter:   2 23:29:36  -139.413254  -3.07  -2.74
iter:   3 23:30:51  -137.641662  -3.36  -2.14
iter:   4 23:32:07  -137.626188  -4.56  -3.06
iter:   5 23:33:22  -137.624326c -5.15  -3.35
iter:   6 23:34:37  -137.623280c -5.35  -3.49
iter:   7 23:35:53  -137.622797c -5.32  -3.63
iter:   8 23:37:08  -137.622996c -5.78  -3.83
iter:   9 23:38:23  -137.622829c -6.10  -3.93
iter:  10 23:39:38  -137.622989c -6.30  -3.82
iter:  11 23:40:54  -137.622712c -6.22  -4.00c
iter:  12 23:42:08  -137.622536c -6.66  -4.27c
iter:  13 23:43:15  -137.622561c -7.07  -4.27c
iter:  14 23:44:21  -137.622463c -7.05  -4.43c
iter:  15 23:45:28  -137.622474c -7.03  -4.59c
iter:  16 23:46:47  -137.622494c -7.63c -4.73c

Converged after 16 iterations.

Dipole moment: (-158.281969, 0.038863, 0.025350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.941896
Potential:      +29.688403
External:        +0.000000
XC:             +73.616210
Entropy (-ST):   -2.642374
Local:           -3.664025
--------------------------
Free energy:   -138.943681
Extrapolated:  -137.622494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41249    1.52391
  0   360     -0.39126    1.44268
  0   361     -0.37625    1.38037
  0   362     -0.36936    1.35052

  1   359     -0.34477    1.23842
  1   360     -0.33211    1.17788
  1   361     -0.31862    1.11188
  1   362     -0.30265    1.03250


Fermi level: -0.29615

No gap

Forces in eV/Ang:
  0 Pd   -0.00767    0.00445    0.01427
  1 Pd   -0.00585    0.00237    0.00162
  2 Pd    0.00830   -0.00163    0.01116
  3 Au    0.01014   -0.00300    0.00919
  4 Pd   -0.00117   -0.00638    0.01745
  5 Pd   -0.00291   -0.01162   -0.00192
  6 Au    0.00177   -0.00325   -0.00214
  7 Pd   -0.00186   -0.00766   -0.00963
  8 Pd    0.00413    0.00267   -0.00478
  9 Au   -0.00621    0.00447   -0.00543
 10 Au   -0.00470   -0.00878   -0.01507
 11 Au    0.00997   -0.00630   -0.01181
 12 Pd   -0.00040   -0.00050    0.00111
 13 Pd   -0.00561    0.00302    0.01754
 14 Pd    0.00294   -0.00904   -0.01207
 15 Au    0.01023   -0.00523   -0.01139
 16 Pd   -0.00715    0.00402   -0.00076
 17 Pd    0.00111    0.00339    0.00378
 18 Pd   -0.00867   -0.00208   -0.01022
 19 Pd    0.00284    0.00050   -0.02872
 20 Pd   -0.00646    0.00324   -0.02179
 21 Pd   -0.00145    0.00437   -0.01891
 22 Pd    0.00031    0.01046    0.01342
 23 Pd    0.00056   -0.00500   -0.00104
 24 Pd   -0.00436    0.00426    0.00493
 25 Pd   -0.01147    0.00438    0.01581
 26 Pd    0.00327   -0.01261   -0.00013
 27 Pd   -0.00046   -0.00660    0.02532
 28 Pd    0.00990   -0.00031   -0.00500
 29 Pd    0.00543    0.00108    0.01683
 30 Pd    0.00623   -0.01015    0.01059
 31 Pd    0.01024    0.00104    0.00052
 32 Au    0.00396    0.00557    0.01387
 33 Pd   -0.01469    0.00697    0.00880
 34 Pd    0.00403   -0.00616   -0.01168
 35 Pd    0.00664    0.00910   -0.01135
 36 Au   -0.00216    0.00056    0.02341
 37 Pd   -0.00904    0.00319    0.00245
 38 Pd    0.00753   -0.00339   -0.00297
 39 Pd    0.00778   -0.00220   -0.00850
 40 Pd    0.00222    0.00551   -0.00350
 41 Pd   -0.01470    0.00908    0.01214
 42 Pd    0.00011    0.00562   -0.00640
 43 Au   -0.00528    0.00567    0.01586
 44 Pd    0.00314    0.00803   -0.01188
 45 Pd   -0.00707    0.00160   -0.01019
 46 Pd   -0.00714   -0.00110   -0.00907
 47 Pd    0.00523    0.00393   -0.00446

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.344    34.344   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.295   129.295   1.2% |
Hamiltonian:                                21.726     0.095   0.0% |
 Atomic:                                     6.598     5.570   0.1% |
  XC Correction:                             1.028     1.028   0.0% |
 Calculate atomic Hamiltonians:             10.170    10.170   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.809     4.809   0.0% |
LCAO initialization:                       120.829     0.320   0.0% |
 LCAO eigensolver:                           6.698     0.002   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.299     0.299   0.0% |
  Orbital Layouts:                           0.402     0.402   0.0% |
  Potential matrix:                          5.828     5.828   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                             112.504   112.504   1.0% |
 Set positions (LCAO WFS):                   1.308     0.294   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.707     0.707   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.557     0.557   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10621.486   366.923   3.3% ||
 Davidson:                                8953.020  1619.618  14.8% |-----|
  Apply H:                                 897.929   881.250   8.0% |--|
   HMM T:                                   16.679    16.679   0.2% |
  Subspace diag:                          1568.235     0.040   0.0% |
   calc_h_matrix:                         1173.753   262.659   2.4% ||
    Apply H:                               911.094   892.166   8.1% |--|
     HMM T:                                 18.928    18.928   0.2% |
   diagonalize:                             45.788    45.788   0.4% |
   rotate_psi:                             348.655   348.655   3.2% ||
  calc. matrices:                         3344.663  1574.913  14.4% |-----|
   Apply H:                               1769.751  1736.167  15.8% |-----|
    HMM T:                                  33.584    33.584   0.3% |
  diagonalize:                             859.322   859.322   7.8% |--|
  rotate_psi:                              663.252   663.252   6.0% |-|
 Density:                                  798.714     0.008   0.0% |
  Atomic density matrices:                   2.401     2.401   0.0% |
  Mix:                                     302.833   302.833   2.8% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          493.340   493.334   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              468.354     2.455   0.0% |
  Atomic:                                   88.364    62.349   0.6% |
   XC Correction:                           26.015    26.015   0.2% |
  Calculate atomic Hamiltonians:           249.613   249.613   2.3% ||
  Communicate:                               0.198     0.198   0.0% |
  Poisson:                                   1.276     1.276   0.0% |
  XC 3D grid:                              126.447   126.447   1.2% |
 Orthonormalize:                            34.474     0.003   0.0% |
  calc_s_matrix:                             6.048     6.048   0.1% |
  inverse-cholesky:                          4.136     4.136   0.0% |
  projections:                              16.237    16.237   0.1% |
  rotate_psi_s:                              8.051     8.051   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.703    41.703   0.4% |
-------------------------------------------------------------------
Total:                                             10969.984 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 23:47:11 2023
