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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 16:51:17 2023
Arch:   x86_64
Pid:    48197
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: -9864478.573103

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: 224.10 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Au             Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd            APd                
          Au             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Au       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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 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 Au    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 Au     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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 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 16:56:07  -172.742932
iter:   2 16:57:34  -161.774723  -1.34  -1.21
iter:   3 16:59:00  -170.039764  -1.42  -1.27
iter:   4 17:00:24  -166.439188  -1.11  -1.25
iter:   5 17:01:48  -150.832699  -0.68  -1.32
iter:   6 17:03:13  -139.965501  -1.70  -1.71
iter:   7 17:04:39  -136.146608  -1.90  -1.81
iter:   8 17:06:05  -135.721293  -2.44  -1.83
iter:   9 17:07:29  -136.025110  -2.35  -1.91
iter:  10 17:08:54  -134.139453  -2.31  -1.95
iter:  11 17:10:18  -133.912364  -2.74  -2.12
iter:  12 17:11:44  -133.879549c -2.94  -2.19
iter:  13 17:13:09  -133.754170c -3.30  -2.25
iter:  14 17:14:35  -133.691254c -3.08  -2.33
iter:  15 17:16:01  -133.924155c -3.39  -2.42
iter:  16 17:17:28  -133.626663c -3.43  -2.36
iter:  17 17:18:54  -133.605348c -3.85  -2.61
iter:  18 17:20:19  -133.593643c -3.96  -2.72
iter:  19 17:21:45  -133.587660c -3.77  -2.83
iter:  20 17:23:11  -133.587488c -4.44  -2.94
iter:  21 17:24:32  -133.588598c -5.06  -3.01
iter:  22 17:26:07  -133.610473c -4.46  -3.05
iter:  23 17:27:34  -133.584319c -4.66  -2.93
iter:  24 17:28:59  -133.583209c -5.20  -3.25
iter:  25 17:30:24  -133.582847c -5.36  -3.36
iter:  26 17:31:51  -133.582589c -5.35  -3.50
iter:  27 17:33:19  -133.582519c -5.61  -3.76
iter:  28 17:34:46  -133.582358c -6.19  -3.86
iter:  29 17:36:14  -133.582538c -6.09  -3.89
iter:  30 17:37:42  -133.582500c -6.52  -3.72
iter:  31 17:39:09  -133.582364c -6.31  -3.92
iter:  32 17:40:36  -133.582389c -6.60  -4.09c
iter:  33 17:42:04  -133.582438c -7.15  -4.24c
iter:  34 17:43:29  -133.582442c -7.08  -4.41c
iter:  35 17:44:58  -133.582427c -7.49c -4.68c

Converged after 35 iterations.

Dipole moment: (-156.783641, 0.465740, 0.042816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -216.224491
Potential:      +17.692839
External:        +0.000000
XC:             +69.878320
Entropy (-ST):   -2.608295
Local:           -3.624947
--------------------------
Free energy:   -134.886574
Extrapolated:  -133.582427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.43359    1.47786
  0   352     -0.43035    1.46526
  0   353     -0.40066    1.34129
  0   354     -0.37948    1.24458

  1   351     -0.39123    1.29896
  1   352     -0.35989    1.15054
  1   353     -0.34790    1.09147
  1   354     -0.33163    1.01039


Fermi level: -0.32955

No gap

Forces in eV/Ang:
  0 Pd    0.05432   -0.05203    0.16300
  1 Pd    0.13541    0.03126    0.33894
  2 Pd   -0.03080   -0.00090    0.13336
  3 Pd    0.00500    0.01807    0.14004
  4 Pd   -0.07907    0.16244   -0.28713
  5 Pd   -0.28645    0.22817   -0.33902
  6 Pd    0.03617    0.14735   -0.09239
  7 Au    0.03159    0.45420   -0.18557
  8 Pd    0.09476   -0.00828   -0.16287
  9 Pd    0.23465    0.18001   -0.14245
 10 Pd   -0.09467    0.05928    0.10618
 11 Pd    0.03261    0.31539    0.07108
 12 Pd   -0.12502    0.13906    0.06014
 13 Pd   -0.05585    0.40710    0.31830
 14 Au   -0.12454   -0.05909   -0.24354
 15 Pd    0.02582   -0.13715   -0.32102
 16 Pd    0.38127   -0.14761    0.00981
 17 Pd    0.31884   -0.22618    0.15934
 18 Pd    0.00449    0.05593    0.20420
 19 Pd   -0.17768    0.07260    0.06605
 20 Pd   -0.11405   -0.20021    0.01374
 21 Au   -0.12678    0.05284    0.58985
 22 Pd   -0.02953   -0.06342   -0.42294
 23 Pd   -0.09576   -0.19287   -0.52190
 24 Pd    0.07429   -0.07016    0.48900
 25 Pd    0.00816   -0.12861    0.33605
 26 Pd    0.12917    0.02062   -0.12670
 27 Pd    0.00728   -0.15967   -0.11307
 28 Pd   -0.13790    0.12989   -0.47371
 29 Pd    0.02910   -0.14506   -0.48228
 30 Au   -0.34702   -0.01778   -0.42658
 31 Pd   -0.09035   -0.24735   -0.33439
 32 Au    0.21944   -0.16325   -0.15712
 33 Pd    0.05180   -0.50229   -0.22238
 34 Au    0.01769   -0.01639   -0.00642
 35 Pd    0.05561   -0.36832    0.05737
 36 Au   -0.12917   -0.07272    0.15876
 37 Pd   -0.16372   -0.14617   -0.08667
 38 Au    0.24518   -0.03305    0.18913
 39 Pd   -0.08903    0.16489    0.28974
 40 Pd    0.10963   -0.19512    0.45916
 41 Pd    0.01865   -0.11974    0.41271
 42 Pd   -0.29634    0.08141    0.31303
 43 Pd   -0.05398    0.24350    0.44768
 44 Au    0.12467    0.09153    0.45297
 45 Pd    0.15723    0.11337   -0.12308
 46 Pd    0.04828    0.30181   -0.63015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286318   -0.005203   10.016300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089613    2.201771   10.033894    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585027    4.030759   10.832723    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793420    1.834011   10.833390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272979    3.680652   11.610061    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457055    1.488580   11.604872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977282    3.312702   12.448921    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.181638    1.144742   12.439603    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699989    2.930699   13.261259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918793    0.750883   13.263301    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373826    2.571014   14.107551    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591368    0.397980   14.104041    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063570    2.212551   14.922334    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275301    0.040710   14.948150    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780467    1.826295   15.711352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590689    4.017134   15.703605    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523826    1.451002   16.556074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312770    3.641791   16.571027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178928    1.104916   17.394899    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955897    3.305227   17.381085    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883923    0.712861   18.195240    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.677836    2.936811   18.252851    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585154    0.360099   18.970959    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373716    2.545799   18.961063    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878688    4.390274   10.048900    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667260    6.583074   10.033605    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191396    8.430201   10.806717    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384021    6.213527   10.808080    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857468    8.074687   11.591402    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078982    5.848547   11.590545    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529336    7.693479   12.415502    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759816    5.471877   12.424720    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.302830    7.312492   13.261835    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490880    5.079943   13.255308    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975434    6.960736   14.096292    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184040    4.726899   14.102670    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.653527    6.588663   14.932196    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854886    4.382673   14.907653    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.407811    6.226189   15.754619    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169576    8.444628   15.764680    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087035    5.843542   16.601009    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873123    8.049724   16.596364    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.739217    5.504754   17.405782    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558639    7.719607   17.419248    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.498166    5.139325   18.239163    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296609    7.340154   18.181558    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978493    6.992557   18.950238    ( 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 17:47:07  -144.207636  -1.23
iter:   2 17:48:35  -172.531269  -1.20  -1.76
iter:   3 17:50:02  -138.824697  -1.59  -1.48
iter:   4 17:51:30  -135.352474  -2.29  -1.96
iter:   5 17:52:58  -134.584161  -2.70  -2.23
iter:   6 17:54:25  -134.266998  -3.28  -2.30
iter:   7 17:55:51  -134.110133  -2.99  -2.46
iter:   8 17:57:19  -134.033551c -3.74  -2.56
iter:   9 17:58:46  -133.999826c -3.43  -2.70
iter:  10 18:00:13  -133.994311c -4.01  -2.86
iter:  11 18:01:41  -133.994519c -4.59  -2.95
iter:  12 18:03:09  -133.988058c -4.67  -2.96
iter:  13 18:04:38  -134.019799c -4.54  -3.06
iter:  14 18:06:07  -133.984239c -4.42  -2.90
iter:  15 18:07:36  -133.984157c -5.02  -3.30
iter:  16 18:09:04  -133.983818c -5.38  -3.41
iter:  17 18:10:33  -133.984278c -4.96  -3.49
iter:  18 18:12:08  -133.983097c -5.56  -3.58
iter:  19 18:13:31  -133.984006c -5.58  -3.77
iter:  20 18:14:53  -133.982925c -6.13  -3.67
iter:  21 18:16:19  -133.982944c -6.26  -3.88
iter:  22 18:17:46  -133.982920c -6.31  -4.01c
iter:  23 18:19:14  -133.982922c -6.47  -4.09c
iter:  24 18:20:38  -133.982864c -6.71  -4.24c
iter:  25 18:22:05  -133.982954c -7.09  -4.24c
iter:  26 18:23:34  -133.982855c -6.93  -4.29c
iter:  27 18:25:03  -133.982926c -7.16  -4.19c
iter:  28 18:26:32  -133.982939c -7.22  -4.53c
iter:  29 18:28:01  -133.982948c -7.49c -4.66c

Converged after 29 iterations.

Dipole moment: (-160.443287, -0.853432, 0.030919) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -223.284818
Potential:      +23.634203
External:        +0.000000
XC:             +70.567703
Entropy (-ST):   -2.600008
Local:           -3.600032
--------------------------
Free energy:   -135.282952
Extrapolated:  -133.982948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44691    1.49055
  0   352     -0.43529    1.44519
  0   353     -0.41103    1.34289
  0   354     -0.39281    1.26016

  1   351     -0.39419    1.26659
  1   352     -0.37289    1.16514
  1   353     -0.35600    1.08205
  1   354     -0.34273    1.01589


Fermi level: -0.33956

No gap

Forces in eV/Ang:
  0 Pd    0.08016   -0.02189    0.07249
  1 Pd    0.11789    0.04776    0.09236
  2 Pd    0.01953   -0.02404   -0.07521
  3 Pd   -0.00457    0.01142   -0.01366
  4 Pd   -0.03476    0.09480   -0.24385
  5 Pd   -0.06898    0.09113   -0.21158
  6 Pd   -0.01464    0.07072    0.08035
  7 Au   -0.10852   -0.02475    0.12131
  8 Pd   -0.01626    0.01334   -0.05334
  9 Pd   -0.01084   -0.00503   -0.06774
 10 Pd   -0.00363   -0.01506   -0.03715
 11 Pd    0.07203   -0.00617   -0.00131
 12 Pd   -0.00711   -0.03808   -0.02457
 13 Pd    0.05449   -0.05922   -0.10042
 14 Au    0.04993    0.03907    0.16526
 15 Pd   -0.00531   -0.05165    0.13399
 16 Pd   -0.07091    0.06471   -0.01439
 17 Pd    0.04421    0.01533    0.11989
 18 Pd    0.11613   -0.00226    0.23129
 19 Pd    0.05803   -0.06863    0.11203
 20 Pd   -0.05792    0.10883    0.01596
 21 Au   -0.15130    0.07022    0.11736
 22 Pd   -0.02801    0.03266   -0.15389
 23 Pd   -0.06810   -0.12789   -0.27492
 24 Pd    0.05017   -0.08709    0.12287
 25 Pd   -0.01757   -0.13279    0.01463
 26 Pd    0.02467   -0.02186   -0.06255
 27 Pd    0.03471   -0.04595   -0.07531
 28 Pd   -0.12923    0.03016   -0.25597
 29 Pd   -0.02694   -0.00925   -0.27673
 30 Au    0.00063    0.08082    0.22221
 31 Pd   -0.06334    0.01791    0.09638
 32 Au   -0.11988    0.03128   -0.03534
 33 Pd    0.03788    0.02619   -0.01459
 34 Au    0.01753    0.01602   -0.01570
 35 Pd    0.00282   -0.06223   -0.00166
 36 Au    0.12101    0.01385    0.00540
 37 Pd   -0.02176   -0.02889   -0.01384
 38 Au   -0.02853   -0.04606   -0.01105
 39 Pd   -0.01352    0.03118   -0.04541
 40 Pd    0.00039   -0.14196    0.10501
 41 Pd    0.01526    0.03364   -0.11707
 42 Pd    0.07587   -0.13245    0.17818
 43 Pd    0.09020   -0.04633    0.24466
 44 Au   -0.00735    0.03602    0.11595
 45 Pd   -0.00350    0.05553    0.02022
 46 Pd   -0.00232    0.16347   -0.16678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296790   -0.008807   10.028050    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106127    2.207989   10.051495    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586696    4.027926   10.826590    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792985    1.835710   10.834596    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267327    3.695004   11.575763    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443242    1.503819   11.573312    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976292    3.323933   12.456477    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169566    1.150942   12.450087    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699984    2.932095   13.251753    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922223    0.753900   13.252518    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371504    2.570439   14.105328    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600454    0.403574   14.105311    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060233    2.210879   14.920662    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280561    0.041931   14.942770    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783817    1.829685   15.725821    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590584    4.008340   15.712861    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523162    1.455621   16.554585    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324332    3.639055   16.588253    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192613    1.105772   17.426066    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959131    3.298647   17.395522    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874858    0.721591   18.197384    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657585    2.946090   18.278404    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581283    0.362652   18.944472    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363826    2.526965   18.918425    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886049    4.378674   10.073078    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665367    6.564952   10.042049    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196872    8.428054   10.796856    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388230    6.204949   10.796998    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839577    8.080820   11.551948    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076412    5.844559   11.548489    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.522459    7.702584   12.432971    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750591    5.469020   12.429306    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.293191    7.312884   13.254551    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496352    5.072948   13.249146    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977842    6.962284   14.094325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185484    4.712237   14.103624    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.665106    6.588828   14.936008    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849060    4.376362   14.904296    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.409381    6.220136   15.757114    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166210    8.451581   15.765167    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089277    5.823015   16.622499    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875283    8.051265   16.590925    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.742163    5.490879   17.432911    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568117    7.719061   17.456856    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.499803    5.145374   18.261810    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299348    7.348925   18.181460    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979189    7.017739   18.918092    ( 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 18:30:10  -136.059990  -1.85
iter:   2 18:31:39  -135.829493  -2.11  -2.09
iter:   3 18:33:08  -136.761396  -2.51  -2.20
iter:   4 18:34:37  -134.267635  -2.98  -2.04
iter:   5 18:36:06  -134.131911  -3.83  -2.60
iter:   6 18:37:35  -134.123159c -3.79  -2.89
iter:   7 18:39:03  -134.107488c -4.39  -2.89
iter:   8 18:40:31  -134.099832c -4.12  -3.04
iter:   9 18:41:58  -134.098663c -4.67  -3.20
iter:  10 18:43:26  -134.097598c -4.98  -3.29
iter:  11 18:44:55  -134.098239c -4.92  -3.42
iter:  12 18:46:23  -134.096708c -5.42  -3.48
iter:  13 18:47:52  -134.096726c -5.65  -3.66
iter:  14 18:49:21  -134.096318c -5.86  -3.76
iter:  15 18:50:49  -134.096705c -5.76  -3.88
iter:  16 18:52:18  -134.096317c -6.17  -3.95
iter:  17 18:53:48  -134.096423c -6.57  -4.08c
iter:  18 18:55:18  -134.096378c -6.62  -4.05c
iter:  19 18:56:47  -134.096307c -6.75  -4.13c
iter:  20 18:58:15  -134.096211c -6.82  -4.26c
iter:  21 18:59:45  -134.096281c -7.14  -4.37c
iter:  22 19:01:13  -134.096210c -7.29  -4.46c
iter:  23 19:02:42  -134.096258c -7.39  -4.53c
iter:  24 19:04:12  -134.096265c -7.59c -4.59c

Converged after 24 iterations.

Dipole moment: (-159.078873, -0.211231, 0.024621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -226.379067
Potential:      +26.122785
External:        +0.000000
XC:             +71.061198
Entropy (-ST):   -2.578836
Local:           -3.611763
--------------------------
Free energy:   -135.385683
Extrapolated:  -134.096265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45777    1.49064
  0   352     -0.44366    1.43524
  0   353     -0.41891    1.32979
  0   354     -0.40408    1.26219

  1   351     -0.40109    1.24820
  1   352     -0.38624    1.17735
  1   353     -0.36243    1.06013
  1   354     -0.35322    1.01415


Fermi level: -0.35039

No gap

Forces in eV/Ang:
  0 Pd    0.04998   -0.03526    0.08288
  1 Pd    0.06206    0.01066    0.06170
  2 Pd    0.00952    0.01670   -0.08080
  3 Pd   -0.01308    0.00631   -0.05405
  4 Pd    0.01568   -0.00952   -0.13638
  5 Pd    0.01982   -0.01605   -0.11364
  6 Pd   -0.07329   -0.01957    0.09183
  7 Au   -0.05501    0.01117    0.01549
  8 Pd   -0.01685    0.00275    0.04264
  9 Pd   -0.02232   -0.02761    0.01670
 10 Pd   -0.00870    0.02314   -0.04677
 11 Pd   -0.02902   -0.01265   -0.04670
 12 Pd    0.03692   -0.05264    0.05214
 13 Pd    0.03601   -0.07013    0.07002
 14 Au    0.02547    0.01426    0.04326
 15 Pd    0.00871    0.01240    0.12537
 16 Pd   -0.02995   -0.01058   -0.10342
 17 Pd    0.00281    0.04386    0.01879
 18 Pd    0.04689   -0.03641    0.07333
 19 Pd    0.03242   -0.05802    0.07926
 20 Pd   -0.01458    0.10954    0.02853
 21 Au   -0.06539    0.04552    0.09700
 22 Pd   -0.04488    0.06215   -0.03727
 23 Pd   -0.06940   -0.05281   -0.05826
 24 Pd    0.05100   -0.06679   -0.01686
 25 Pd    0.01945   -0.06081    0.04867
 26 Pd   -0.05298   -0.00870   -0.02523
 27 Pd   -0.02831    0.04443   -0.04440
 28 Pd    0.00638   -0.03036   -0.10775
 29 Pd   -0.04443    0.05610   -0.10227
 30 Au   -0.05759    0.02375    0.03018
 31 Pd    0.00598    0.11450    0.13343
 32 Au    0.01771   -0.02808   -0.03124
 33 Pd    0.00306    0.06274    0.01105
 34 Au   -0.04439   -0.00211   -0.05776
 35 Pd   -0.02946    0.07179   -0.04003
 36 Au    0.03683   -0.03734    0.10156
 37 Pd    0.04250    0.03125    0.07199
 38 Au   -0.00516   -0.04213    0.01560
 39 Pd    0.02083   -0.03669   -0.07308
 40 Pd   -0.01506   -0.05521   -0.03670
 41 Pd    0.03950   -0.02226   -0.22778
 42 Pd    0.08575   -0.02696    0.04249
 43 Pd    0.07206   -0.04195    0.07483
 44 Au    0.00456   -0.00197    0.04925
 45 Pd   -0.01520    0.00692    0.02067
 46 Pd   -0.01259    0.09221   -0.00194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308581   -0.015867   10.046291    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122790    2.212191   10.070668    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588384    4.029314   10.813882    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790958    1.837457   10.828603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266691    3.700655   11.539996    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437984    1.509539   11.541345    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965562    3.326793   12.471765    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.157357    1.159699   12.454279    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698517    2.932928   13.252750    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922712    0.752880   13.249455    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368363    2.574248   14.098773    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599915    0.407140   14.099689    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063082    2.204015   14.928325    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287200    0.036420   14.954418    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787473    1.832407   15.734948    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592097    4.005441   15.731272    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522569    1.454216   16.538973    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332416    3.642072   16.599089    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204614    1.101344   17.450547    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963199    3.288469   17.413201    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868147    0.738768   18.202509    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.639139    2.956768   18.308366    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572952    0.372040   18.924694    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348965    2.510187   18.888528    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897047    4.363833   10.084764    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667603    6.547948   10.055883    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192505    8.426200   10.788154    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385717    6.206588   10.785177    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832414    8.080020   11.516487    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069252    5.849768   11.512775    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.507781    7.709256   12.439352    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747087    5.482125   12.447024    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.294539    7.307181   13.245601    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499381    5.074224   13.246120    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972413    6.962374   14.085058    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182290    4.713417   14.098716    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673431    6.582643   14.953998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.851393    4.377052   14.912687    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.411809    6.211361   15.762334    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167071    8.450530   15.757705    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089062    5.805234   16.629961    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882074    8.047302   16.559885    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752686    5.482642   17.452527    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581626    7.715290   17.486530    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.502401    5.148301   18.282239    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299803    7.354397   18.183148    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978113    7.043803   18.899197    ( 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 19:06:23  -135.156411  -2.00
iter:   2 19:07:53  -136.076184  -2.30  -2.23
iter:   3 19:09:23  -136.086683  -2.58  -2.15
iter:   4 19:10:54  -134.187800  -3.21  -2.12
iter:   5 19:12:25  -134.175376  -3.90  -2.96
iter:   6 19:13:56  -134.165794c -4.14  -2.98
iter:   7 19:15:27  -134.161499c -4.34  -3.10
iter:   8 19:16:45  -134.160666c -4.68  -3.23
iter:   9 19:18:09  -134.158781c -4.92  -3.32
iter:  10 19:19:41  -134.164865c -4.95  -3.42
iter:  11 19:21:08  -134.157463c -5.13  -3.29
iter:  12 19:22:36  -134.157312c -5.64  -3.69
iter:  13 19:24:06  -134.157380c -5.74  -3.79
iter:  14 19:25:35  -134.157128c -6.02  -3.94
iter:  15 19:27:05  -134.157383c -5.98  -4.03c
iter:  16 19:28:34  -134.157297c -6.41  -4.10c
iter:  17 19:30:04  -134.157215c -6.68  -3.96
iter:  18 19:31:34  -134.157198c -6.87  -4.21c
iter:  19 19:33:01  -134.157159c -6.83  -4.29c
iter:  20 19:34:29  -134.157130c -6.97  -4.39c
iter:  21 19:35:56  -134.157240c -7.35  -4.52c
iter:  22 19:37:25  -134.157198c -7.22  -4.56c
iter:  23 19:38:54  -134.157224c -7.57c -4.84c

Converged after 23 iterations.

Dipole moment: (-157.224985, 0.705236, 0.021293) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.154123
Potential:      +28.362129
External:        +0.000000
XC:             +71.516002
Entropy (-ST):   -2.558354
Local:           -3.602055
--------------------------
Free energy:   -135.436401
Extrapolated:  -134.157224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47188    1.49296
  0   352     -0.45648    1.43252
  0   353     -0.42908    1.31490
  0   354     -0.41558    1.25287

  1   351     -0.41113    1.23193
  1   352     -0.40121    1.18450
  1   353     -0.37335    1.04727
  1   354     -0.36506    1.00586


Fermi level: -0.36388

No gap

Forces in eV/Ang:
  0 Pd    0.00962   -0.01764    0.00475
  1 Pd    0.00924   -0.01824   -0.02088
  2 Pd    0.00397    0.00997   -0.00733
  3 Pd    0.01002   -0.02355   -0.01185
  4 Pd    0.00398   -0.01494   -0.03675
  5 Pd    0.02585   -0.03700   -0.02789
  6 Pd   -0.01064    0.01464    0.07271
  7 Au   -0.02139   -0.04286    0.05742
  8 Pd   -0.00977    0.03041    0.02167
  9 Pd   -0.03277   -0.01534   -0.00171
 10 Pd    0.01081    0.02852   -0.03584
 11 Pd   -0.02625   -0.02822   -0.08932
 12 Pd    0.00202   -0.00078    0.05453
 13 Pd    0.01149   -0.06027    0.03287
 14 Au    0.01453    0.00401    0.00162
 15 Pd    0.03262    0.00378    0.07936
 16 Pd   -0.00574   -0.02758   -0.08720
 17 Pd   -0.01356   -0.00628   -0.04561
 18 Pd   -0.02671   -0.02076   -0.02170
 19 Pd   -0.01158    0.01226    0.04180
 20 Pd    0.03582    0.01817    0.00170
 21 Au    0.02204    0.02130    0.06937
 22 Pd   -0.05373    0.03546   -0.02924
 23 Pd   -0.06052    0.00290    0.06356
 24 Pd    0.02737   -0.00102   -0.01573
 25 Pd    0.01273   -0.01331   -0.00519
 26 Pd   -0.04149    0.01890    0.00091
 27 Pd   -0.04413    0.04602   -0.01292
 28 Pd    0.02294   -0.02030   -0.01924
 29 Pd    0.00967    0.01506   -0.02524
 30 Au    0.00462    0.01418    0.05003
 31 Pd   -0.00244    0.01826    0.07004
 32 Au   -0.03914    0.01740   -0.02553
 33 Pd   -0.02909    0.04611   -0.00407
 34 Au   -0.00334   -0.02622   -0.06802
 35 Pd   -0.01741    0.03507   -0.04141
 36 Au    0.01113   -0.00753    0.04161
 37 Pd    0.01956    0.03015    0.07639
 38 Au    0.01476   -0.00960    0.01063
 39 Pd    0.04086   -0.06572   -0.02189
 40 Pd    0.02805    0.02749   -0.05999
 41 Pd    0.00094   -0.02859   -0.08652
 42 Pd    0.01095    0.06128    0.00870
 43 Pd    0.00237   -0.00634   -0.00061
 44 Au    0.02016   -0.03825    0.02993
 45 Pd    0.02651   -0.02240    0.01492
 46 Pd    0.00298    0.04452    0.00603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313783   -0.020293   10.052652    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129879    2.211481   10.074863    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589414    4.030620   10.809650    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791794    1.834957   10.826118    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266274    3.701896   11.522676    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438086    1.508108   11.526252    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961722    3.330944   12.485476    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150494    1.157598   12.463636    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697087    2.937284   13.254432    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919345    0.751328   13.247031    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368640    2.578929   14.092527    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597417    0.405472   14.086894    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063353    2.202473   14.937187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290688    0.028171   14.961399    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790342    1.833810   15.738348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596795    4.004018   15.746290    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522372    1.450477   16.523794    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334382    3.641145   16.597745    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205316    1.097818   17.457086    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962580    3.287222   17.424453    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870134    0.745591   18.204148    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.635388    2.963132   18.328330    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563479    0.378991   18.912546    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336318    2.504300   18.884378    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904110    4.358929   10.089023    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669588    6.540074   10.059919    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186920    8.428087   10.784957    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379806    6.211750   10.779342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831542    8.078114   11.500591    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068703    5.852177   11.495713    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.503637    7.713620   12.448524    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744752    5.486640   12.460095    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289005    7.307929   13.239079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496930    5.078804   13.243756    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971069    6.959065   14.073747    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179549    4.715914   14.092362    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677816    6.580138   14.964274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853511    4.380186   14.924118    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.414979    6.207379   15.765571    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172111    8.442716   15.753783    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093206    5.802182   16.627051    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883996    8.042566   16.541724    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756217    5.487508   17.461770    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585920    7.714040   17.498245    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.506089    5.144760   18.294247    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304045    7.353877   18.185240    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978444    7.058983   18.890854    ( 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 19:41:01  -134.371248  -2.56
iter:   2 19:42:27  -134.918022  -2.92  -2.61
iter:   3 19:43:58  -134.534134  -3.20  -2.33
iter:   4 19:45:28  -134.184484  -3.83  -2.45
iter:   5 19:46:58  -134.182028c -4.43  -3.18
iter:   6 19:48:29  -134.179280c -4.84  -3.28
iter:   7 19:49:59  -134.177954c -4.82  -3.38
iter:   8 19:51:29  -134.177324c -5.15  -3.57
iter:   9 19:53:00  -134.177504c -5.50  -3.70
iter:  10 19:54:31  -134.176683c -5.52  -3.58
iter:  11 19:56:02  -134.176479c -5.79  -3.88
iter:  12 19:57:33  -134.176307c -6.22  -4.05c
iter:  13 19:59:04  -134.176511c -6.38  -4.12c
iter:  14 20:00:35  -134.176433c -6.52  -4.25c
iter:  15 20:02:06  -134.176491c -6.74  -4.40c
iter:  16 20:03:36  -134.176488c -6.98  -4.46c
iter:  17 20:05:06  -134.176401c -7.31  -4.45c
iter:  18 20:06:36  -134.176386c -7.34  -4.54c
iter:  19 20:07:59  -134.176429c -7.66c -4.73c

Converged after 19 iterations.

Dipole moment: (-156.479344, 1.329450, 0.019617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.296651
Potential:      +29.262517
External:        +0.000000
XC:             +71.730134
Entropy (-ST):   -2.551195
Local:           -3.596832
--------------------------
Free energy:   -135.452027
Extrapolated:  -134.176429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47991    1.49723
  0   352     -0.46323    1.43189
  0   353     -0.43482    1.30967
  0   354     -0.42038    1.24298

  1   351     -0.41639    1.22416
  1   352     -0.40932    1.19033
  1   353     -0.38031    1.04758
  1   354     -0.37131    1.00261


Fermi level: -0.37079

No gap

Forces in eV/Ang:
  0 Pd   -0.01586    0.00047   -0.01018
  1 Pd   -0.01286   -0.01932    0.00820
  2 Pd    0.00018   -0.00811    0.02401
  3 Pd    0.00765   -0.01163    0.01839
  4 Pd    0.00915   -0.01519    0.00551
  5 Pd    0.02017   -0.02063    0.00194
  6 Pd    0.00375   -0.01038    0.00508
  7 Au    0.01742    0.01065    0.01028
  8 Pd    0.00108    0.01251    0.01471
  9 Pd   -0.01952    0.00109    0.00179
 10 Pd   -0.00465    0.01203   -0.02660
 11 Pd   -0.03144    0.00007   -0.06116
 12 Pd    0.00406    0.00020    0.04385
 13 Pd    0.00148   -0.02190    0.02397
 14 Au   -0.00141   -0.00146   -0.00398
 15 Pd    0.01807    0.00540    0.03714
 16 Pd    0.00428   -0.02537   -0.02847
 17 Pd   -0.01444   -0.02221   -0.02455
 18 Pd   -0.03236   -0.00834   -0.03654
 19 Pd   -0.01054    0.02791    0.02200
 20 Pd    0.00987    0.00102   -0.03438
 21 Au   -0.00402    0.02663    0.01595
 22 Pd   -0.02219    0.00779   -0.03315
 23 Pd   -0.01130   -0.00404    0.04748
 24 Pd    0.00888    0.00912    0.01002
 25 Pd    0.00281    0.01565    0.00594
 26 Pd   -0.01058    0.01469    0.01023
 27 Pd   -0.01903    0.01663    0.00411
 28 Pd    0.01786   -0.02065    0.00248
 29 Pd    0.00486    0.00330    0.00088
 30 Au   -0.00255   -0.02134   -0.00955
 31 Pd    0.01333   -0.01469   -0.00410
 32 Au   -0.00313   -0.00529   -0.00605
 33 Pd   -0.02245    0.01910    0.00142
 34 Au   -0.01616   -0.01316   -0.06088
 35 Pd   -0.01251    0.02705   -0.02964
 36 Au    0.00604   -0.00911    0.01215
 37 Pd    0.00964    0.00909    0.06848
 38 Au    0.01628   -0.00595    0.01636
 39 Pd    0.03275   -0.03026    0.00245
 40 Pd    0.02162    0.03630   -0.04578
 41 Pd   -0.00930    0.00528   -0.02176
 42 Pd   -0.00124    0.04920    0.01249
 43 Pd   -0.01363    0.00009   -0.01232
 44 Au    0.02932   -0.00872    0.00452
 45 Pd    0.02450   -0.02364    0.00110
 46 Pd    0.00859    0.00419    0.01116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313756   -0.021717   10.053894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131150    2.209008   10.078305    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589891    4.029690   10.811023    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792981    1.832816   10.827768    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267254    3.700808   11.516335    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440428    1.505547   11.520317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960787    3.331004   12.490713    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150116    1.158659   12.468387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696703    2.940261   13.256693    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915618    0.750979   13.246182    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367925    2.581837   14.086674    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592740    0.405084   14.074770    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064100    2.201576   14.945756    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292376    0.022314   14.966279    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791340    1.834316   15.740081    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600549    4.004037   15.756941    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522361    1.446329   16.515284    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333315    3.638027   16.595045    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202074    1.095555   17.455845    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961497    3.290044   17.431744    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871437    0.748831   18.199949    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.632253    2.969342   18.337280    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557484    0.382407   18.903198    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330603    2.500864   18.887370    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907846    4.357911   10.092597    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670454    6.538898   10.062304    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183982    8.430432   10.784927    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375750    6.215215   10.777583    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832820    8.074821   11.494157    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068804    5.853428   11.488625    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.501775    7.712429   12.451187    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745566    5.486354   12.464127    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286433    7.307376   13.236077    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493467    5.083010   13.243225    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968326    6.956480   14.061817    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176966    4.720143   14.086351    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.680879    6.578086   14.969237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855408    4.382142   14.936966    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.417932    6.204924   15.768785    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177997    8.436582   15.752508    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097275    5.805070   16.620631    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883501    8.042238   16.532075    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757881    5.494547   17.467631    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586146    7.713240   17.501954    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.511200    5.142958   18.299259    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.308537    7.350909   18.186141    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979681    7.065290   18.888772    ( 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 20:10:10  -134.234848  -2.96
iter:   2 20:11:40  -134.457742  -3.48  -2.91
iter:   3 20:13:10  -134.256606c -3.74  -2.51
iter:   4 20:14:40  -134.185102c -4.45  -2.79
iter:   5 20:16:11  -134.183726c -5.07  -3.44
iter:   6 20:17:40  -134.183343c -5.09  -3.51
iter:   7 20:19:09  -134.182793c -5.34  -3.67
iter:   8 20:20:39  -134.182862c -5.74  -3.83
iter:   9 20:22:09  -134.182874c -5.85  -3.95
iter:  10 20:23:39  -134.182709c -6.10  -3.80
iter:  11 20:25:08  -134.182484c -6.20  -3.99
iter:  12 20:26:38  -134.182428c -6.67  -4.25c
iter:  13 20:28:08  -134.182536c -6.62  -4.33c
iter:  14 20:29:38  -134.182461c -6.96  -4.52c
iter:  15 20:31:07  -134.182499c -7.31  -4.63c
iter:  16 20:32:36  -134.182489c -7.39  -4.60c
iter:  17 20:34:04  -134.182457c -7.46c -4.38c

Converged after 17 iterations.

Dipole moment: (-156.198061, 1.647587, 0.019209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.571266
Potential:      +29.480926
External:        +0.000000
XC:             +71.777555
Entropy (-ST):   -2.550760
Local:           -3.594291
--------------------------
Free energy:   -135.457837
Extrapolated:  -134.182457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48414    1.50263
  0   352     -0.46629    1.43298
  0   353     -0.43740    1.30869
  0   354     -0.42256    1.24013

  1   351     -0.41931    1.22476
  1   352     -0.41210    1.19029
  1   353     -0.38331    1.04865
  1   354     -0.37383    1.00127


Fermi level: -0.37358

No gap

Forces in eV/Ang:
  0 Pd   -0.01996    0.01174   -0.00991
  1 Pd   -0.01038   -0.00648    0.00211
  2 Pd    0.00472   -0.01169    0.02292
  3 Pd    0.00580   -0.00301    0.02180
  4 Pd    0.00076    0.00425    0.02170
  5 Pd    0.00988   -0.00763    0.01069
  6 Pd    0.01405    0.00351    0.00503
  7 Au    0.00933    0.00504    0.00556
  8 Pd   -0.00105    0.00272    0.01918
  9 Pd   -0.00477    0.00959    0.01097
 10 Pd   -0.00668   -0.00016   -0.00333
 11 Pd   -0.01224    0.00244   -0.01853
 12 Pd   -0.00300    0.00996    0.00677
 13 Pd   -0.00265    0.00568   -0.01080
 14 Au    0.00392    0.00781   -0.01638
 15 Pd    0.00431   -0.00421    0.00232
 16 Pd    0.00370   -0.00042    0.00047
 17 Pd   -0.00388   -0.01459   -0.00664
 18 Pd   -0.01507   -0.00569   -0.02162
 19 Pd   -0.01706    0.02948    0.01503
 20 Pd   -0.01304   -0.00240   -0.02637
 21 Au   -0.00325    0.02123   -0.00320
 22 Pd   -0.00379    0.00552   -0.02003
 23 Pd    0.00182   -0.00773    0.00790
 24 Pd   -0.00493    0.00208    0.00844
 25 Pd   -0.00332    0.01394   -0.00791
 26 Pd    0.00740    0.00162    0.00591
 27 Pd    0.00436   -0.01164    0.00524
 28 Pd    0.00318   -0.00650    0.00290
 29 Pd   -0.00249   -0.01073    0.00176
 30 Au    0.00656   -0.00778   -0.01610
 31 Pd    0.00363   -0.03039   -0.00987
 32 Au   -0.00451    0.00109    0.00553
 33 Pd   -0.00402   -0.01014    0.01051
 34 Au    0.01648   -0.00780   -0.02542
 35 Pd    0.00454   -0.01531   -0.00822
 36 Au   -0.01932    0.00141   -0.01097
 37 Pd   -0.00279    0.00129    0.01000
 38 Au    0.01211   -0.00283    0.00665
 39 Pd    0.00215   -0.00509   -0.00357
 40 Pd    0.00878    0.01730   -0.02175
 41 Pd   -0.00217    0.00230   -0.01177
 42 Pd    0.00141    0.02766    0.01759
 43 Pd   -0.00763   -0.00381   -0.00811
 44 Au    0.02327    0.00109    0.00399
 45 Pd    0.01134   -0.00941   -0.00202
 46 Pd    0.00628   -0.00913    0.00636

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.102    38.102   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    165.362   165.362   1.2% |
Hamiltonian:                                25.106     0.155   0.0% |
 Atomic:                                     5.677     4.794   0.0% |
  XC Correction:                             0.882     0.882   0.0% |
 Calculate atomic Hamiltonians:             13.009    13.009   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 6.182     6.182   0.0% |
LCAO initialization:                       144.788     0.394   0.0% |
 LCAO eigensolver:                           7.518     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.481     0.481   0.0% |
  Potential matrix:                          6.866     6.866   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                             135.300   135.300   1.0% |
 Set positions (LCAO WFS):                   1.576     0.393   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.844     0.844   0.0% |
  ST tci:                                    0.271     0.271   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                1.565     1.565   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               12960.976   905.513   6.8% |--|
 Davidson:                               10376.193  1864.557  13.9% |-----|
  Apply H:                                1048.866  1025.819   7.7% |--|
   HMM T:                                   23.047    23.047   0.2% |
  Subspace diag:                          1791.565     0.052   0.0% |
   calc_h_matrix:                         1342.519   286.689   2.1% ||
    Apply H:                              1055.830  1031.115   7.7% |--|
     HMM T:                                 24.716    24.716   0.2% |
   diagonalize:                             28.090    28.090   0.2% |
   rotate_psi:                             420.904   420.904   3.1% ||
  calc. matrices:                         3657.415  1573.325  11.7% |----|
   Apply H:                               2084.090  2038.250  15.2% |-----|
    HMM T:                                  45.840    45.840   0.3% |
  diagonalize:                            1284.510  1284.510   9.6% |---|
  rotate_psi:                              729.280   729.280   5.4% |-|
 Density:                                 1046.293     0.011   0.0% |
  Atomic density matrices:                   2.514     2.514   0.0% |
  Mix:                                     411.825   411.825   3.1% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          631.802   631.791   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              599.940     3.408   0.0% |
  Atomic:                                  137.999   117.252   0.9% |
   XC Correction:                           20.747    20.747   0.2% |
  Calculate atomic Hamiltonians:           322.965   322.965   2.4% ||
  Communicate:                               0.918     0.918   0.0% |
  Poisson:                                   1.585     1.585   0.0% |
  XC 3D grid:                              133.065   133.065   1.0% |
 Orthonormalize:                            33.037     0.004   0.0% |
  calc_s_matrix:                             5.088     5.088   0.0% |
  inverse-cholesky:                          0.453     0.453   0.0% |
  projections:                              18.923    18.923   0.1% |
  rotate_psi_s:                              8.568     8.568   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      59.038    59.038   0.4% |
-------------------------------------------------------------------
Total:                                             13395.009 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 20:34:32 2023
