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

User:   lacmarco@node497.cluster
Date:   Wed Mar 22 19:48:15 2023
Arch:   x86_64
Pid:    19772
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.45 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        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 Au     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 Au     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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Au     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 Au     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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Au     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 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:52:25  -171.268876
iter:   2 19:53:55  -160.653785  -1.33  -1.21
iter:   3 19:55:25  -167.911405  -1.44  -1.27
iter:   4 19:56:55  -162.988550  -1.11  -1.25
iter:   5 19:58:24  -149.838687  -0.64  -1.33
iter:   6 19:59:54  -139.049908  -1.74  -1.73
iter:   7 20:01:23  -135.028917  -1.92  -1.82
iter:   8 20:02:53  -134.529436  -2.55  -1.85
iter:   9 20:04:22  -135.789441  -1.95  -1.92
iter:  10 20:05:51  -133.700592  -2.56  -1.94
iter:  11 20:07:21  -133.234322  -2.87  -2.05
iter:  12 20:08:52  -133.098644  -2.97  -2.16
iter:  13 20:10:22  -132.948450c -3.15  -2.21
iter:  14 20:11:53  -132.977259c -3.24  -2.29
iter:  15 20:13:24  -132.995856c -3.26  -2.35
iter:  16 20:14:56  -132.860111c -3.48  -2.43
iter:  17 20:16:27  -132.808424c -3.37  -2.57
iter:  18 20:17:57  -132.808404c -3.94  -2.78
iter:  19 20:19:29  -132.795104c -4.24  -2.87
iter:  20 20:21:00  -132.789466c -4.33  -2.92
iter:  21 20:22:33  -132.791038c -4.65  -3.03
iter:  22 20:24:08  -132.796544c -4.50  -3.11
iter:  23 20:25:42  -132.788044c -5.07  -3.13
iter:  24 20:27:18  -132.789077c -5.22  -3.44
iter:  25 20:28:53  -132.787259c -5.83  -3.50
iter:  26 20:30:32  -132.787172c -5.84  -3.65
iter:  27 20:32:08  -132.787066c -5.90  -3.79
iter:  28 20:33:48  -132.787200c -6.62  -3.98
iter:  29 20:35:23  -132.787188c -6.37  -3.96
iter:  30 20:36:59  -132.787339c -6.57  -4.01c
iter:  31 20:38:34  -132.787159c -6.87  -4.18c
iter:  32 20:40:12  -132.787305c -6.80  -4.17c
iter:  33 20:42:00  -132.787303c -7.32  -4.31c
iter:  34 20:43:38  -132.787310c -7.35  -4.44c
iter:  35 20:45:17  -132.787284c -7.80c -4.62c

Converged after 35 iterations.

Dipole moment: (-156.651197, 0.753930, 0.054728) |e|*Ang

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

Kinetic:       -208.839610
Potential:      +15.969013
External:        +0.000000
XC:             +64.770853
Entropy (-ST):   -2.524757
Local:           -3.425162
--------------------------
Free energy:   -134.049663
Extrapolated:  -132.787284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41579    1.49513
  0   350     -0.39650    1.41892
  0   351     -0.38084    1.35231
  0   352     -0.35278    1.22391

  1   349     -0.36276    1.27077
  1   350     -0.33964    1.16068
  1   351     -0.33629    1.14431
  1   352     -0.31186    1.02317


Fermi level: -0.30722

No gap

Forces in eV/Ang:
  0 Pd    0.09422   -0.04437    0.13967
  1 Pd    0.08411   -0.04848    0.17919
  2 Pd   -0.01675    0.01519    0.09689
  3 Pd    0.03419    0.09276   -0.04735
  4 Pd   -0.21182    0.24716   -0.50520
  5 Pd   -0.23113    0.30869   -0.53370
  6 Au    0.12127    0.22395   -0.12474
  7 Au    0.09710    0.25492   -0.56970
  8 Pd    0.02604   -0.01408    0.01746
  9 Pd    0.33603    0.08350    0.06413
 10 Au   -0.19219    0.43385   -0.12678
 11 Pd   -0.36955   -0.00271    0.17317
 12 Pd    0.23266    0.32401    0.26199
 13 Au   -0.16998   -0.18350    0.40702
 14 Pd    0.00083    0.25697   -0.25260
 15 Pd   -0.17260    0.29947    0.04532
 16 Au   -0.11001    0.01716    0.47721
 17 Pd    0.27754    0.27017    0.41381
 18 Pd   -0.00028    0.17828    0.49633
 19 Pd   -0.00267    0.11763   -0.03001
 20 Au   -0.04729    0.14305    0.57760
 21 Pd    0.04561    0.18494   -0.01712
 22 Pd   -0.02208   -0.02934   -0.30048
 23 Pd   -0.22635   -0.02210   -0.46927
 24 Pd    0.14655   -0.03281    0.31986
 25 Pd    0.09885   -0.22224    0.20748
 26 Pd    0.01310    0.01812   -0.17305
 27 Pd    0.00867   -0.15960   -0.09598
 28 Au   -0.23834    0.07510   -0.70021
 29 Pd   -0.08787   -0.04005   -0.38840
 30 Au   -0.29314   -0.26344   -0.35638
 31 Pd    0.00009   -0.12044   -0.02390
 32 Au    0.38586   -0.50669   -0.21692
 33 Pd   -0.05612   -0.19818    0.01517
 34 Pd    0.21088   -0.15556    0.15236
 35 Pd    0.06614    0.10088    0.25020
 36 Pd   -0.18634   -0.23741    0.10113
 37 Pd    0.01588    0.07493    0.09940
 38 Pd   -0.10246   -0.35239    0.29344
 39 Au    0.17715   -0.04278    0.08269
 40 Pd    0.03397   -0.33393    0.31326
 41 Pd    0.20433   -0.32391    0.03533
 42 Pd   -0.03671   -0.03037    0.19042
 43 Pd    0.07591   -0.29063    0.44585
 44 Pd    0.01761    0.01397   -0.30499
 45 Pd   -0.12151   -0.22736   -0.11234
 46 Pd    0.09448    0.14548   -0.54154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290308   -0.004437   10.013967    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084483    2.193797   10.017919    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586431    4.032368   10.829075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796339    1.841480   10.814652    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259704    3.689124   11.588253    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462587    1.496632   11.585403    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985792    3.320363   12.445686    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.188189    1.124815   12.401189    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693118    2.930119   13.279292    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928930    0.741232   13.283960    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364074    2.608470   14.084256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.551151    0.366170   14.114250    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099338    2.231046   14.942519    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263888   -0.018350   14.957022    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793004    1.857901   15.710446    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570847    4.060796   15.740238    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474699    1.467479   16.602814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308640    3.691425   16.596474    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178451    1.117151   17.424112    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973398    3.309731   17.371478    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890598    0.747187   18.251626    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695074    2.950021   18.192154    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585899    0.363507   18.983205    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360658    2.562876   18.966325    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885913    4.394009   10.031986    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676330    6.573711   10.020748    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179789    8.429951   10.802082    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384160    6.213534   10.809789    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847424    8.069208   11.568752    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067285    5.859048   11.599934    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.534723    7.668913   12.422521    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768860    5.484569   12.455770    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.319472    7.278147   13.255855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480088    5.110354   13.279064    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994753    6.946820   14.112169    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185093    4.773818   14.121953    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647811    6.572194   14.926433    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872846    4.404783   14.926259    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373046    6.194255   15.765051    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.196193    8.423861   15.743975    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079469    5.829661   16.586419    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891691    8.029307   16.558626    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765180    5.493575   17.393521    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571628    7.666195   17.419065    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487460    5.131568   18.163368    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268735    7.306081   18.182632    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983113    6.976924   18.959098    ( 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 20:47:40  -145.550941  -1.14
iter:   2 20:49:18  -180.093315  -1.13  -1.73
iter:   3 20:50:59  -137.985473  -1.62  -1.41
iter:   4 20:52:56  -134.369539  -2.16  -1.96
iter:   5 20:54:39  -133.711348  -2.77  -2.23
iter:   6 20:56:16  -133.820719  -2.72  -2.38
iter:   7 20:58:06  -133.347064  -3.09  -2.31
iter:   8 20:59:50  -133.271571  -3.92  -2.59
iter:   9 21:01:34  -133.249715c -3.67  -2.73
iter:  10 21:03:16  -133.248683c -4.21  -2.86
iter:  11 21:05:04  -133.243422c -4.58  -2.91
iter:  12 21:06:44  -133.236252c -4.22  -3.01
iter:  13 21:08:29  -133.248790c -4.57  -3.21
iter:  14 21:10:11  -133.240569c -4.79  -3.10
iter:  15 21:11:52  -133.235960c -5.26  -3.19
iter:  16 21:13:36  -133.234502c -4.90  -3.44
iter:  17 21:15:20  -133.234913c -5.31  -3.70
iter:  18 21:17:00  -133.234428c -5.84  -3.73
iter:  19 21:18:40  -133.234706c -6.07  -3.86
iter:  20 21:20:28  -133.234593c -6.12  -3.86
iter:  21 21:22:11  -133.234425c -6.06  -3.73
iter:  22 21:23:57  -133.234383c -6.43  -4.12c
iter:  23 21:25:42  -133.234427c -6.82  -4.21c
iter:  24 21:27:26  -133.234366c -7.00  -4.28c
iter:  25 21:29:11  -133.234447c -7.11  -4.30c
iter:  26 21:30:56  -133.234370c -6.94  -4.43c
iter:  27 21:32:40  -133.234465c -7.31  -4.24c
iter:  28 21:34:36  -133.234448c -7.56c -4.63c

Converged after 28 iterations.

Dipole moment: (-157.244249, 1.711333, 0.048697) |e|*Ang

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

Kinetic:       -219.749530
Potential:      +25.294356
External:        +0.000000
XC:             +65.857818
Entropy (-ST):   -2.516676
Local:           -3.378755
--------------------------
Free energy:   -134.492786
Extrapolated:  -133.234448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41828    1.46121
  0   350     -0.40535    1.40886
  0   351     -0.39109    1.34778
  0   352     -0.36198    1.21399

  1   349     -0.37398    1.27048
  1   350     -0.35021    1.15719
  1   351     -0.34508    1.13211
  1   352     -0.31385    0.97671


Fermi level: -0.31851

No gap

Forces in eV/Ang:
  0 Pd    0.03407   -0.08905   -0.01260
  1 Pd    0.12033    0.04919   -0.06825
  2 Pd   -0.02009    0.01305    0.00670
  3 Pd   -0.01221    0.05030   -0.06654
  4 Pd   -0.04251    0.13588   -0.29251
  5 Pd   -0.07301    0.05445   -0.23779
  6 Au   -0.09225    0.08507    0.13840
  7 Au   -0.12232   -0.04780    0.29878
  8 Pd   -0.02316    0.01290   -0.00474
  9 Pd   -0.03381   -0.02117   -0.03468
 10 Au    0.11664   -0.15532    0.07627
 11 Pd    0.06828   -0.02971   -0.00539
 12 Pd   -0.09739   -0.01435   -0.00293
 13 Au    0.01071    0.01993   -0.11334
 14 Pd    0.02408    0.06409    0.10040
 15 Pd   -0.05355   -0.00208    0.03939
 16 Au    0.01871    0.04109   -0.20172
 17 Pd    0.09810    0.00384    0.18606
 18 Pd    0.08717    0.02387    0.25911
 19 Pd    0.10882   -0.01811    0.12531
 20 Au   -0.05359    0.14227    0.19817
 21 Pd   -0.11377    0.13054    0.00139
 22 Pd   -0.06009   -0.06169   -0.06498
 23 Pd   -0.12516    0.07718   -0.09611
 24 Pd    0.11298   -0.00399    0.08234
 25 Pd    0.04954   -0.20281   -0.02291
 26 Pd    0.00058   -0.01339   -0.11819
 27 Pd    0.01401   -0.05897   -0.12023
 28 Au   -0.10731    0.00823   -0.38414
 29 Pd    0.01658   -0.03213   -0.30736
 30 Au   -0.02158    0.16772    0.19503
 31 Pd   -0.07778    0.02847    0.06693
 32 Au   -0.05742    0.08466    0.01583
 33 Pd   -0.04026    0.09273    0.00872
 34 Pd    0.11722   -0.08176   -0.04436
 35 Pd    0.09056   -0.05021    0.08181
 36 Pd    0.01259   -0.02822   -0.01874
 37 Pd    0.00800    0.05269    0.02002
 38 Pd    0.00630   -0.02985   -0.04887
 39 Au    0.02975    0.00514    0.06853
 40 Pd    0.00066   -0.10999    0.17892
 41 Pd    0.03247   -0.05796   -0.01337
 42 Pd    0.00283   -0.07417    0.19618
 43 Pd    0.03764   -0.13237    0.31100
 44 Pd   -0.02520   -0.04554   -0.03438
 45 Pd   -0.00643   -0.07175   -0.05630
 46 Pd    0.03485    0.09404   -0.30050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296809   -0.016251   10.016037    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101066    2.198452   10.014330    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583593    4.034322   10.832363    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795751    1.849889   10.805459    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249178    3.711752   11.540232    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447908    1.511073   11.543212    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.977839    3.336303   12.459082    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.176013    1.125619   12.422408    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691008    2.931304   13.279171    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933491    0.740834   13.281446    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373131    2.600970   14.090150    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549864    0.362539   14.118043    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093626    2.237632   14.948884    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260815   -0.020665   14.953866    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795912    1.872173   15.716008    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560002    4.068223   15.746122    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474122    1.472845   16.590861    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327517    3.698811   16.629389    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188894    1.124583   17.467903    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986377    3.310574   17.385733    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882960    0.767911   18.290192    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682603    2.970414   18.191882    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578129    0.355358   18.967712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339849    2.571563   18.942773    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903216    4.392690   10.050057    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684804    6.543699   10.023319    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180195    8.428810   10.783476    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386062    6.202373   10.792913    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828448    8.072120   11.504744    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067021    5.854169   11.553125    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.524621    7.682270   12.436769    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759537    5.484895   12.463182    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.322479    7.275309   13.252192    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473823    5.116392   13.280498    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.014213    6.933029   14.110756    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197647    4.770384   14.138175    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644543    6.562724   14.926779    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874212    4.413021   14.931208    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371175    6.181642   15.766714    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.204301    8.423380   15.754312    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080419    5.807913   16.615902    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900822    8.014055   16.557929    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764579    5.483903   17.421925    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578088    7.642874   17.467782    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484890    5.126466   18.151427    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264849    7.291650   18.173002    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989713    6.991929   18.909187    ( 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 21:37:20  -138.998552  -1.64
iter:   2 21:38:56  -169.952285  -1.33  -1.87
iter:   3 21:40:57  -136.394889  -1.87  -1.49
iter:   4 21:42:45  -133.755688  -2.39  -2.12
iter:   5 21:44:30  -133.505702  -3.15  -2.47
iter:   6 21:46:09  -133.512094c -3.48  -2.62
iter:   7 21:47:50  -133.407372c -3.74  -2.63
iter:   8 21:49:29  -133.392322c -4.31  -2.85
iter:   9 21:51:13  -133.383567c -4.07  -2.97
iter:  10 21:52:58  -133.381399c -4.51  -3.13
iter:  11 21:54:44  -133.379212c -4.84  -3.23
iter:  12 21:56:27  -133.378724c -4.83  -3.38
iter:  13 21:58:11  -133.379629c -5.30  -3.49
iter:  14 21:59:59  -133.379029c -5.49  -3.42
iter:  15 22:01:40  -133.377580c -5.66  -3.62
iter:  16 22:03:43  -133.377580c -5.60  -3.65
iter:  17 22:05:24  -133.377415c -5.93  -3.85
iter:  18 22:07:08  -133.377358c -6.19  -3.95
iter:  19 22:08:49  -133.377315c -6.49  -4.00c
iter:  20 22:10:27  -133.377373c -6.43  -4.01c
iter:  21 22:12:00  -133.377037c -6.56  -4.11c
iter:  22 22:13:37  -133.377228c -7.04  -4.25c
iter:  23 22:15:18  -133.377193c -7.11  -4.33c
iter:  24 22:16:57  -133.377205c -7.12  -4.45c
iter:  25 22:18:34  -133.377243c -7.17  -4.57c
iter:  26 22:20:11  -133.377246c -7.66c -4.46c

Converged after 26 iterations.

Dipole moment: (-154.840458, 2.668507, 0.043728) |e|*Ang

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

Kinetic:       -225.322182
Potential:      +29.819746
External:        +0.000000
XC:             +66.790987
Entropy (-ST):   -2.495829
Local:           -3.417882
--------------------------
Free energy:   -134.625160
Extrapolated:  -133.377246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42170    1.42620
  0   350     -0.41347    1.39192
  0   351     -0.40267    1.34527
  0   352     -0.37196    1.20365

  1   349     -0.38317    1.25672
  1   350     -0.36267    1.15871
  1   351     -0.35233    1.10795
  1   352     -0.31855    0.93954


Fermi level: -0.33065

No gap

Forces in eV/Ang:
  0 Pd    0.03026   -0.06303    0.04916
  1 Pd    0.05297    0.00672    0.06051
  2 Pd   -0.00288    0.00472    0.00174
  3 Pd   -0.06771    0.03703   -0.02136
  4 Pd    0.03280   -0.05633   -0.07241
  5 Pd    0.03109   -0.02629   -0.08114
  6 Au   -0.14460   -0.07342    0.06686
  7 Au   -0.02820    0.03721    0.03465
  8 Pd    0.02556   -0.01069    0.00648
  9 Pd   -0.05241   -0.05168   -0.04395
 10 Au    0.01507    0.03247   -0.03816
 11 Pd    0.01782   -0.01168   -0.10664
 12 Pd   -0.03636   -0.10100    0.07956
 13 Au    0.07787   -0.05045    0.14960
 14 Pd   -0.02999   -0.05888    0.09648
 15 Pd    0.04602   -0.07751   -0.03526
 16 Au    0.06169   -0.04602   -0.14017
 17 Pd    0.02496   -0.06460    0.04470
 18 Pd    0.00584   -0.06823    0.07191
 19 Pd    0.06265   -0.04514    0.11012
 20 Au   -0.03233    0.06726    0.06327
 21 Pd   -0.05460   -0.01088    0.04210
 22 Pd   -0.02609    0.02854   -0.04477
 23 Pd   -0.11433    0.04845    0.05074
 24 Pd    0.05765   -0.02132   -0.01465
 25 Pd    0.06191   -0.07925    0.01985
 26 Pd   -0.10919    0.03212   -0.03836
 27 Pd   -0.02647    0.08232   -0.03704
 28 Au    0.06127   -0.02753   -0.16894
 29 Pd   -0.03387    0.03549   -0.15076
 30 Au   -0.07729    0.09141   -0.00066
 31 Pd   -0.01126    0.11870    0.02892
 32 Au    0.02733    0.03564   -0.01102
 33 Pd    0.04835    0.02190    0.00031
 34 Pd   -0.07084    0.03502   -0.10392
 35 Pd   -0.03219    0.01879   -0.02983
 36 Pd    0.09283    0.04720    0.07472
 37 Pd    0.00413   -0.01524    0.07764
 38 Pd    0.03767    0.07410   -0.12090
 39 Au    0.02435    0.01545    0.04549
 40 Pd   -0.01486   -0.00297    0.00561
 41 Pd    0.01556    0.06531   -0.11145
 42 Pd    0.03079   -0.02188    0.09789
 43 Pd    0.00984    0.03963    0.08016
 44 Pd   -0.01264   -0.05505    0.08125
 45 Pd    0.04362    0.00030   -0.00289
 46 Pd   -0.02113    0.05936   -0.04088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303297   -0.028111   10.023917    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113389    2.200343   10.022232    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582248    4.035621   10.834297    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787274    1.857797   10.799635    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248566    3.713305   11.512825    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445683    1.514412   11.516247    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958075    3.333506   12.470640    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169502    1.132468   12.428931    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693796    2.930206   13.280083    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.930753    0.734808   13.275613    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376332    2.606051   14.086159    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548967    0.359947   14.107006    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089046    2.229274   14.962814    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268459   -0.029108   14.974859    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793005    1.870955   15.727991    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561258    4.062905   15.743779    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.480921    1.468776   16.573108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338438    3.694893   16.648056    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192780    1.119534   17.493903    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998188    3.306003   17.403723    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876218    0.783729   18.314132    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672283    2.976570   18.196992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572323    0.356289   18.955137    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317435    2.580141   18.938576    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916814    4.389353   10.056044    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695922    6.522973   10.028154    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166618    8.432659   10.771724    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383355    6.208217   10.782426    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828688    8.070081   11.458862    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062005    5.856883   11.517057    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.509618    7.695881   12.438320    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755303    5.499095   12.468894    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.329722    7.275172   13.248075    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477624    5.119500   13.281084    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.012705    6.932133   14.098336    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197858    4.772477   14.141168    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653897    6.564059   14.937080    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875265    4.414139   14.943253    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374605    6.184570   15.754130    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.211147    8.424868   15.763795    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079082    5.798484   16.627842    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907069    8.015289   16.543899    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768014    5.477995   17.444283    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581846    7.638678   17.495934    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482649    5.118075   18.155815    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268281    7.285638   18.168894    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989739    7.005042   18.884923    ( 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 22:22:34  -134.867449  -2.07
iter:   2 22:24:09  -134.654323  -2.21  -2.16
iter:   3 22:25:43  -134.576900c -2.80  -2.30
iter:   4 22:27:18  -133.492800  -3.32  -2.21
iter:   5 22:28:54  -133.452383  -4.10  -2.79
iter:   6 22:30:36  -133.444114c -4.18  -2.99
iter:   7 22:32:12  -133.438298c -4.53  -3.09
iter:   8 22:33:48  -133.436841c -4.58  -3.23
iter:   9 22:35:23  -133.435676c -4.93  -3.36
iter:  10 22:36:59  -133.439540c -5.25  -3.41
iter:  11 22:38:45  -133.435023c -5.09  -3.33
iter:  12 22:40:22  -133.434555c -5.36  -3.66
iter:  13 22:41:59  -133.434733c -5.81  -3.81
iter:  14 22:43:40  -133.434359c -5.89  -3.90
iter:  15 22:45:31  -133.434356c -6.05  -4.05c
iter:  16 22:47:16  -133.434245c -6.48  -4.16c
iter:  17 22:48:53  -133.434207c -6.44  -3.97
iter:  18 22:50:31  -133.434188c -6.95  -4.35c
iter:  19 22:52:19  -133.434162c -6.94  -4.45c
iter:  20 22:54:00  -133.434212c -7.18  -4.56c
iter:  21 22:55:43  -133.434221c -7.53c -4.69c

Converged after 21 iterations.

Dipole moment: (-152.687706, 3.919915, 0.042221) |e|*Ang

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

Kinetic:       -228.509716
Potential:      +32.375207
External:        +0.000000
XC:             +67.358073
Entropy (-ST):   -2.482073
Local:           -3.416749
--------------------------
Free energy:   -134.675258
Extrapolated:  -133.434221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42864    1.41020
  0   350     -0.42320    1.38730
  0   351     -0.41391    1.34712
  0   352     -0.38134    1.19672

  1   349     -0.39157    1.24538
  1   350     -0.37373    1.15992
  1   351     -0.35886    1.08672
  1   352     -0.32583    0.92196


Fermi level: -0.34147

No gap

Forces in eV/Ang:
  0 Pd   -0.00604   -0.01439    0.00413
  1 Pd   -0.00069    0.00440    0.01437
  2 Pd    0.02427   -0.01555    0.02488
  3 Pd   -0.02752   -0.01016    0.03517
  4 Pd    0.01374   -0.04387   -0.00788
  5 Pd    0.02803   -0.02967   -0.02105
  6 Au    0.01141    0.03273    0.05703
  7 Au   -0.04838   -0.03900    0.03559
  8 Pd   -0.04514   -0.00432   -0.01202
  9 Pd   -0.01105   -0.02546   -0.04288
 10 Au    0.01721    0.00417   -0.05946
 11 Pd    0.00870    0.01793   -0.10981
 12 Pd   -0.01516   -0.05720    0.08161
 13 Au    0.05910   -0.01326    0.04610
 14 Pd   -0.00690   -0.07659    0.02249
 15 Pd    0.06042   -0.04707   -0.00120
 16 Au    0.03069   -0.00406   -0.02134
 17 Pd   -0.01128   -0.04773   -0.02001
 18 Pd   -0.04500   -0.04839    0.04290
 19 Pd   -0.02189   -0.00398    0.07443
 20 Au   -0.01307   -0.01240    0.03580
 21 Pd    0.02295   -0.07289    0.02780
 22 Pd   -0.01252    0.06389   -0.03867
 23 Pd   -0.08036   -0.01281    0.06259
 24 Pd   -0.00248   -0.01729   -0.00278
 25 Pd    0.04576   -0.01057   -0.02984
 26 Pd   -0.03573    0.02648    0.00076
 27 Pd   -0.01784    0.05119    0.02703
 28 Au    0.00199    0.01528   -0.09093
 29 Pd   -0.01301    0.01542   -0.06976
 30 Au    0.02535    0.04202    0.03293
 31 Pd   -0.03408   -0.00249    0.04028
 32 Au   -0.03150    0.05288   -0.05079
 33 Pd    0.02690    0.04452   -0.05324
 34 Pd   -0.04920    0.03442   -0.07159
 35 Pd   -0.01888    0.00276   -0.04025
 36 Pd    0.03572    0.02300    0.05713
 37 Pd   -0.00481   -0.01742    0.03651
 38 Pd    0.04045    0.00157   -0.00219
 39 Au    0.04283   -0.00594    0.02213
 40 Pd    0.00922    0.01897   -0.07873
 41 Pd    0.00370    0.04703   -0.09510
 42 Pd    0.02905    0.03922    0.01890
 43 Pd   -0.00008    0.03433    0.01832
 44 Pd    0.01156    0.00399    0.02645
 45 Pd    0.02808    0.00155    0.02121
 46 Pd   -0.02436    0.05169    0.05382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305508   -0.035493   10.027708    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119349    2.201977   10.027009    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584941    4.034067   10.839078    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780485    1.860091   10.801653    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248758    3.710436   11.496342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446907    1.513485   11.498557    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952497    3.339402   12.483800    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159349    1.129869   12.437087    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688116    2.929305   13.278697    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929492    0.729277   13.267390    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380361    2.608604   14.076601    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548922    0.361262   14.088333    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085281    2.219682   14.980474    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278801   -0.034524   14.989180    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791334    1.861629   15.735247    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568828    4.055820   15.743523    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487303    1.467409   16.563934    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.343089    3.688114   16.655828    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188716    1.112069   17.514473    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000367    3.304247   17.421856    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871175    0.789753   18.332643    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670912    2.970726   18.202635    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567720    0.364854   18.943062    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295690    2.582043   18.942623    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.923166    4.385537   10.060263    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707333    6.510864   10.026257    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156983    8.437678   10.765554    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380100    6.216013   10.780803    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826557    8.072054   11.422147    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058215    5.859417   11.489177    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.506465    7.707259   12.444196    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748033    5.503290   12.477299    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.328859    7.281236   13.238529    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481990    5.127088   13.273837    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.007629    6.934988   14.084090    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196665    4.773461   14.138655    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661408    6.566285   14.949017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875109    4.413039   14.953293    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381130    6.183676   15.750415    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.220838    8.424372   15.771421    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080127    5.795014   16.624346    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911119    8.020131   16.525543    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773191    5.480556   17.457899    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583942    7.639115   17.514098    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483325    5.115321   18.159157    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272784    7.281823   18.169297    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987153    7.018754   18.878065    ( 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 22:58:21  -134.271800  -2.30
iter:   2 23:00:18  -134.201670  -2.43  -2.28
iter:   3 23:02:01  -133.925792c -3.08  -2.36
iter:   4 23:03:38  -133.481536  -3.70  -2.38
iter:   5 23:05:22  -133.468850  -4.39  -3.00
iter:   6 23:07:02  -133.464343c -4.41  -3.09
iter:   7 23:08:44  -133.460481c -4.75  -3.21
iter:   8 23:10:22  -133.459709c -4.82  -3.37
iter:   9 23:12:03  -133.459414c -5.26  -3.52
iter:  10 23:13:40  -133.462867c -5.24  -3.58
iter:  11 23:15:20  -133.459288c -5.46  -3.34
iter:  12 23:17:00  -133.458807c -5.86  -3.87
iter:  13 23:18:40  -133.458911c -6.11  -3.98
iter:  14 23:20:19  -133.458689c -6.27  -4.05c
iter:  15 23:22:00  -133.458704c -6.35  -4.18c
iter:  16 23:24:00  -133.458657c -6.63  -4.27c
iter:  17 23:25:39  -133.458559c -7.00  -4.50c
iter:  18 23:27:17  -133.458643c -7.21  -4.39c
iter:  19 23:29:00  -133.458644c -7.53c -4.57c

Converged after 19 iterations.

Dipole moment: (-152.086303, 4.649118, 0.039652) |e|*Ang

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

Kinetic:       -230.681706
Potential:      +34.113765
External:        +0.000000
XC:             +67.759552
Entropy (-ST):   -2.474742
Local:           -3.412884
--------------------------
Free energy:   -134.696014
Extrapolated:  -133.458644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43492    1.40485
  0   350     -0.43140    1.39000
  0   351     -0.42129    1.34632
  0   352     -0.38786    1.19172

  1   349     -0.39920    1.24568
  1   350     -0.38183    1.16252
  1   351     -0.36312    1.07030
  1   352     -0.33195    0.91479


Fermi level: -0.34904

No gap

Forces in eV/Ang:
  0 Pd   -0.02780    0.02222   -0.02907
  1 Pd   -0.03261    0.00612    0.03081
  2 Pd    0.00657   -0.01645    0.02204
  3 Pd    0.00072   -0.00456    0.03865
  4 Pd    0.02609   -0.01907    0.02345
  5 Pd    0.00186   -0.02035    0.00389
  6 Au   -0.00363   -0.00969    0.01737
  7 Au    0.03332    0.02093   -0.00193
  8 Pd   -0.01074    0.01044    0.01617
  9 Pd   -0.01851    0.01026   -0.01175
 10 Au   -0.02464    0.00543   -0.03734
 11 Pd    0.02118    0.03179   -0.05637
 12 Pd    0.01112   -0.00297    0.03267
 13 Au    0.01309    0.00466    0.01338
 14 Pd    0.01564   -0.01937   -0.01431
 15 Pd    0.02502   -0.01202   -0.00474
 16 Au    0.01679    0.00406   -0.02529
 17 Pd   -0.02731   -0.02407   -0.03062
 18 Pd   -0.04883   -0.02130    0.02988
 19 Pd   -0.03692    0.02446    0.03047
 20 Au   -0.02796   -0.03003    0.00499
 21 Pd    0.01353   -0.02822   -0.01682
 22 Pd   -0.00717    0.03026   -0.01505
 23 Pd   -0.01190   -0.02986    0.05596
 24 Pd   -0.01798   -0.00712    0.00597
 25 Pd    0.01039    0.02476    0.00025
 26 Pd    0.00738    0.01941   -0.00021
 27 Pd    0.00137   -0.00482    0.02370
 28 Au    0.02623   -0.01927   -0.03419
 29 Pd   -0.00146    0.00427   -0.00797
 30 Au   -0.02572   -0.05010    0.00426
 31 Pd    0.01836    0.01458    0.00314
 32 Au   -0.00624    0.01307   -0.00145
 33 Pd   -0.01191    0.00918   -0.01456
 34 Pd   -0.01083    0.01061   -0.04845
 35 Pd   -0.01416    0.00824   -0.03977
 36 Pd    0.00007   -0.01134    0.00211
 37 Pd    0.01070   -0.01442    0.04577
 38 Pd    0.02993   -0.02586    0.03341
 39 Au    0.00319   -0.02782   -0.00628
 40 Pd    0.03991    0.02537   -0.06559
 41 Pd    0.00846    0.00691   -0.01318
 42 Pd    0.00281    0.03437   -0.02055
 43 Pd   -0.00237    0.02323   -0.01449
 44 Pd    0.02012    0.02214   -0.00364
 45 Pd    0.00961   -0.00747    0.02663
 46 Pd    0.00097    0.01822    0.03340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302789   -0.034903   10.025077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117230    2.203290   10.031796    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586215    4.031795   10.842751    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778763    1.860342   10.806481    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252124    3.707572   11.494657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447394    1.510715   11.494376    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949738    3.339202   12.489510    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160767    1.131858   12.439966    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685697    2.930398   13.280418    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926415    0.729022   13.263886    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378715    2.609256   14.070176    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.552003    0.365269   14.076933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085251    2.216630   14.988402    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283047   -0.035188   14.994007    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792835    1.857151   15.735949    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573576    4.052347   15.742810    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491115    1.467510   16.557285    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341046    3.683325   16.654375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182225    1.107568   17.523428    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997001    3.306538   17.430345    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866365    0.788098   18.337826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671575    2.966395   18.201955    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565558    0.370266   18.938406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288833    2.579307   18.950459    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.922902    4.383768   10.061932    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711403    6.510391   10.025854    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155324    8.441208   10.763717    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379507    6.217317   10.782798    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.829414    8.069927   11.408491    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057171    5.860557   11.480782    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.502269    7.704605   12.446730    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748485    5.506747   12.479793    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.327717    7.284767   13.236497    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481562    5.130279   13.270605    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.005200    6.936842   14.074448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194792    4.774565   14.133275    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663577    6.565600   14.952007    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876438    4.411112   14.961422    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386406    6.180764   15.752807    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.223363    8.420972   15.772655    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085153    5.797161   16.616106    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913100    8.022252   16.519519    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774782    5.484931   17.459289    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584233    7.641934   17.517357    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485770    5.117012   18.159842    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275149    7.279972   18.172484    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986715    7.024376   18.879717    ( 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 23:31:24  -133.579632  -3.04
iter:   2 23:33:07  -135.214800  -2.98  -2.71
iter:   3 23:34:46  -133.496162  -3.31  -2.15
iter:   4 23:36:27  -133.466796  -4.19  -2.98
iter:   5 23:38:08  -133.467101c -4.83  -3.46
iter:   6 23:39:50  -133.465327c -5.31  -3.43
iter:   7 23:41:26  -133.465284c -5.23  -3.63
iter:   8 23:42:59  -133.465098c -5.71  -3.80
iter:   9 23:44:42  -133.465109c -5.99  -3.93
iter:  10 23:46:19  -133.464859c -6.06  -4.04c
iter:  11 23:47:56  -133.465303c -6.41  -4.23c
iter:  12 23:49:44  -133.464922c -6.68  -4.04c
iter:  13 23:51:21  -133.464879c -7.04  -4.42c
iter:  14 23:53:03  -133.464927c -6.88  -4.49c
iter:  15 23:54:41  -133.464885c -7.36  -4.58c
iter:  16 23:56:22  -133.464898c -7.64c -4.71c

Converged after 16 iterations.

Dipole moment: (-152.430103, 4.559789, 0.038602) |e|*Ang

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

Kinetic:       -231.457886
Potential:      +34.745301
External:        +0.000000
XC:             +67.890966
Entropy (-ST):   -2.474574
Local:           -3.405992
--------------------------
Free energy:   -134.702186
Extrapolated:  -133.464898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43785    1.40709
  0   350     -0.43446    1.39283
  0   351     -0.42423    1.34876
  0   352     -0.39032    1.19203

  1   349     -0.40277    1.25120
  1   350     -0.38451    1.16390
  1   351     -0.36476    1.06658
  1   352     -0.33504    0.91822


Fermi level: -0.35143

No gap

Forces in eV/Ang:
  0 Pd   -0.02031    0.02222   -0.00260
  1 Pd   -0.02504    0.00762    0.00391
  2 Pd   -0.00144   -0.00517    0.00422
  3 Pd    0.00682   -0.00212    0.01976
  4 Pd   -0.00173    0.00943    0.01482
  5 Pd    0.00360   -0.01237    0.00350
  6 Au    0.02818    0.02297    0.00921
  7 Au    0.00098   -0.01817   -0.01167
  8 Pd   -0.01082    0.01726    0.01165
  9 Pd    0.01300    0.00584    0.01533
 10 Au   -0.00510    0.01011   -0.02771
 11 Pd   -0.00989    0.00512   -0.01283
 12 Pd    0.01082    0.01694    0.02011
 13 Au    0.00057   -0.00979   -0.01635
 14 Pd    0.00430   -0.00536   -0.01308
 15 Pd    0.00183    0.01579    0.00347
 16 Au   -0.00239    0.00578    0.01083
 17 Pd   -0.00829   -0.00032   -0.01273
 18 Pd   -0.01577   -0.00218    0.02471
 19 Pd   -0.02340    0.00597    0.02035
 20 Au   -0.03218   -0.00493   -0.00977
 21 Pd   -0.00332    0.00437   -0.02948
 22 Pd   -0.00897    0.01222   -0.01214
 23 Pd    0.00619   -0.02089    0.01618
 24 Pd   -0.01028    0.00028    0.01455
 25 Pd    0.00351    0.00542   -0.01054
 26 Pd    0.01383    0.00097   -0.00416
 27 Pd    0.00763   -0.01341    0.00582
 28 Au   -0.00476   -0.00660   -0.01692
 29 Pd    0.00316    0.00134    0.01062
 30 Au    0.02029   -0.01281   -0.01296
 31 Pd   -0.00528   -0.03144   -0.00954
 32 Au   -0.01055   -0.00272    0.00468
 33 Pd   -0.00493   -0.00848    0.01473
 34 Pd    0.02049    0.00672   -0.01955
 35 Pd   -0.00392    0.00185   -0.01468
 36 Pd   -0.00853   -0.00866   -0.00951
 37 Pd    0.00624   -0.00546    0.00513
 38 Pd    0.00778   -0.01528    0.01666
 39 Au   -0.00479   -0.01314   -0.00429
 40 Pd    0.02043    0.01103   -0.02746
 41 Pd    0.00565    0.00145    0.00144
 42 Pd    0.00698    0.00825   -0.00987
 43 Pd    0.00207    0.00584   -0.01530
 44 Pd    0.00758    0.00340   -0.00027
 45 Pd    0.00411   -0.00753    0.02153
 46 Pd    0.01016   -0.00165    0.00599

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.586    50.586   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    179.694   179.694   1.2% |
Hamiltonian:                                28.409     0.125   0.0% |
 Atomic:                                     8.649     7.753   0.1% |
  XC Correction:                             0.896     0.896   0.0% |
 Calculate atomic Hamiltonians:             13.623    13.623   0.1% |
 Communicate:                                0.240     0.240   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                 5.687     5.687   0.0% |
LCAO initialization:                       140.041     0.420   0.0% |
 LCAO eigensolver:                           7.825     0.002   0.0% |
  Calculate projections:                     0.071     0.071   0.0% |
  DenseAtomicCorrection:                     0.069     0.069   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.486     0.486   0.0% |
  Potential matrix:                          7.148     7.148   0.0% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                             129.926   129.926   0.9% |
 Set positions (LCAO WFS):                   1.871     0.428   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.994     0.994   0.0% |
  ST tci:                                    0.356     0.356   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.972     0.972   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               14452.824   680.986   4.6% |-|
 Davidson:                               12112.279  2394.663  16.1% |-----|
  Apply H:                                1097.407  1080.249   7.2% |--|
   HMM T:                                   17.157    17.157   0.1% |
  Subspace diag:                          2065.319     0.043   0.0% |
   calc_h_matrix:                         1487.983   348.113   2.3% ||
    Apply H:                              1139.870  1122.050   7.5% |--|
     HMM T:                                 17.820    17.820   0.1% |
   diagonalize:                             34.284    34.284   0.2% |
   rotate_psi:                             543.010   543.010   3.6% ||
  calc. matrices:                         4429.751  2236.733  15.0% |-----|
   Apply H:                               2193.018  2158.976  14.5% |-----|
    HMM T:                                  34.042    34.042   0.2% |
  diagonalize:                            1022.297  1022.297   6.9% |--|
  rotate_psi:                             1102.841  1102.841   7.4% |--|
 Density:                                 1022.697     0.009   0.0% |
  Atomic density matrices:                   2.946     2.946   0.0% |
  Mix:                                     371.844   371.844   2.5% ||
  Multipole moments:                         0.161     0.161   0.0% |
  Pseudo density:                          647.737   647.730   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              595.386     2.850   0.0% |
  Atomic:                                  106.126    82.151   0.6% |
   XC Correction:                           23.976    23.976   0.2% |
  Calculate atomic Hamiltonians:           340.366   340.366   2.3% ||
  Communicate:                               1.346     1.346   0.0% |
  Poisson:                                   1.786     1.786   0.0% |
  XC 3D grid:                              142.912   142.912   1.0% |
 Orthonormalize:                            41.476     0.003   0.0% |
  calc_s_matrix:                             7.129     7.129   0.0% |
  inverse-cholesky:                          0.556     0.556   0.0% |
  projections:                              22.897    22.897   0.2% |
  rotate_psi_s:                             10.891    10.891   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      62.682    62.682   0.4% |
-------------------------------------------------------------------
Total:                                             14915.255 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 23:56:50 2023
