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

User:   lacmarco@node025.cluster
Date:   Wed Mar 22 20:15:40 2023
Arch:   x86_64
Pid:    64195
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: 224.72 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              
             Au     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            AAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 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 20:18:06  -172.741725
iter:   2 20:18:55  -162.543372  -1.32  -1.21
iter:   3 20:19:45  -173.775172  -1.47  -1.26
iter:   4 20:20:35  -156.951057  -1.34  -1.23
iter:   5 20:21:24  -146.878611  -0.59  -1.33
iter:   6 20:22:14  -140.117948  -1.70  -1.72
iter:   7 20:23:03  -136.459660  -2.09  -1.81
iter:   8 20:23:53  -134.816757  -2.14  -1.85
iter:   9 20:24:42  -135.598971  -2.25  -1.96
iter:  10 20:25:32  -134.046832  -2.40  -2.00
iter:  11 20:26:21  -133.901448  -3.15  -2.18
iter:  12 20:27:11  -133.751928c -2.94  -2.22
iter:  13 20:28:00  -133.689559c -3.13  -2.33
iter:  14 20:28:50  -133.576976c -3.32  -2.39
iter:  15 20:29:40  -133.549778c -3.65  -2.59
iter:  16 20:30:35  -133.559555c -3.75  -2.65
iter:  17 20:31:25  -133.520618c -3.91  -2.70
iter:  18 20:32:14  -133.524809c -4.23  -2.86
iter:  19 20:33:04  -133.517037c -4.45  -2.89
iter:  20 20:33:53  -133.513902c -4.56  -2.99
iter:  21 20:34:43  -133.514696c -4.95  -3.08
iter:  22 20:35:32  -133.513353c -5.36  -3.13
iter:  23 20:36:21  -133.516980c -4.86  -3.19
iter:  24 20:37:10  -133.512907c -5.28  -3.20
iter:  25 20:38:00  -133.514302c -5.53  -3.32
iter:  26 20:38:49  -133.513138c -5.64  -3.36
iter:  27 20:39:39  -133.513060c -5.32  -3.48
iter:  28 20:40:28  -133.512074c -5.56  -3.74
iter:  29 20:41:17  -133.512663c -6.43  -3.92
iter:  30 20:42:07  -133.511672c -6.20  -3.89
iter:  31 20:42:56  -133.511961c -6.32  -4.01c
iter:  32 20:43:45  -133.511799c -6.58  -4.26c
iter:  33 20:44:35  -133.511874c -7.45c -4.43c

Converged after 33 iterations.

Dipole moment: (-156.943460, 0.586325, 0.002013) |e|*Ang

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

Kinetic:       -221.217030
Potential:      +26.193806
External:        +0.000000
XC:             +66.182129
Entropy (-ST):   -2.586326
Local:           -3.377617
--------------------------
Free energy:   -134.805037
Extrapolated:  -133.511874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43834    1.47420
  0   350     -0.42555    1.42312
  0   351     -0.40037    1.31458
  0   352     -0.37673    1.20446

  1   349     -0.39388    1.28503
  1   350     -0.37753    1.20831
  1   351     -0.35278    1.08741
  1   352     -0.34591    1.05324


Fermi level: -0.33525

No gap

Forces in eV/Ang:
  0 Pd    0.12132   -0.03850    0.32204
  1 Pd    0.14775   -0.13555    0.36412
  2 Pd   -0.12360    0.07310   -0.07499
  3 Pd   -0.07159   -0.04337   -0.01010
  4 Au    0.00051    0.03770   -0.62727
  5 Pd   -0.08972   -0.04587   -0.40985
  6 Pd   -0.10752   -0.03907   -0.24511
  7 Pd    0.09900    0.03214   -0.03238
  8 Au    0.13837   -0.14929   -0.15407
  9 Pd   -0.06304   -0.00032   -0.20958
 10 Pd    0.07939   -0.10216   -0.08759
 11 Pd    0.01782    0.01864    0.07315
 12 Pd   -0.05657   -0.05824   -0.17391
 13 Pd   -0.00520   -0.01833   -0.09595
 14 Pd   -0.15073   -0.07211   -0.07802
 15 Pd    0.03244    0.35477   -0.08096
 16 Au    0.23563   -0.22836   -0.22902
 17 Au    0.34220    0.32882    0.45326
 18 Pd    0.20522   -0.04350    0.36230
 19 Pd    0.03343   -0.07298    0.16539
 20 Pd   -0.22942   -0.06739    0.02866
 21 Au   -0.35985    0.44228    0.51223
 22 Au   -0.06148   -0.27177    0.25917
 23 Pd   -0.08625   -0.06135   -0.22888
 24 Pd    0.09320   -0.02442    0.44732
 25 Pd    0.01710   -0.11542    0.32412
 26 Pd    0.00281    0.05098    0.10654
 27 Pd   -0.00164    0.06147   -0.03192
 28 Pd   -0.15501    0.09005   -0.46717
 29 Pd    0.01297    0.11790   -0.40245
 30 Au   -0.03283    0.04439   -0.11170
 31 Pd   -0.05195    0.04568   -0.39381
 32 Pd   -0.01036   -0.08430   -0.12403
 33 Pd    0.10740    0.06313    0.14072
 34 Au    0.06212    0.09355   -0.19597
 35 Pd   -0.16713    0.01907    0.03332
 36 Pd    0.23363    0.05878    0.11617
 37 Au   -0.08167   -0.07038    0.16505
 38 Pd   -0.15722   -0.02043    0.02677
 39 Au   -0.18029    0.13814    0.15101
 40 Pd   -0.04307   -0.13786    0.55751
 41 Pd    0.08777   -0.25932    0.13348
 42 Pd   -0.02868    0.10251    0.28910
 43 Pd    0.21646   -0.34462    0.22604
 44 Pd    0.03500    0.20396   -0.16222
 45 Pd   -0.02786   -0.04800   -0.16803
 46 Pd    0.02479    0.17573   -0.51703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293018   -0.003850   10.032204    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090847    2.185090   10.036412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575747    4.038159   10.811887    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785761    1.827867   10.818377    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280936    3.668178   11.576047    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476728    1.461176   11.597789    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962913    3.294061   12.433649    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.188379    1.102536   12.454922    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704350    2.916598   13.262139    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889024    0.732850   13.256588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391232    2.554869   14.088174    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589889    0.368304   14.104249    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070415    2.192821   14.898929    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280366   -0.001833   14.906725    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777848    1.824993   15.727904    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591351    4.066327   15.727610    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509263    1.442928   16.532191    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315106    3.697291   16.600419    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199001    1.094973   17.410709    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977008    3.290669   17.391019    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872385    0.726143   18.196732    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654529    2.975754   18.245089    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581959    0.339263   19.039170    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374668    2.558951   18.990365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880578    4.394848   10.044732    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668154    6.584393   10.032412    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178760    8.433237   10.830040    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383128    6.235641   10.816195    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855757    8.070703   11.592056    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077369    5.874843   11.598529    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560754    7.699697   12.446990    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763657    5.501180   12.418779    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279850    7.320387   13.265144    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496440    5.136485   13.291618    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979877    6.971731   14.077336    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161765    4.765638   14.100266    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689808    6.601813   14.927937    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863091    4.390252   14.932825    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367571    6.227451   15.738383    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.160450    8.441953   15.750808    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071765    5.849267   16.610844    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880035    8.035766   16.568441    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765983    5.506863   17.403390    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585684    7.660796   17.397083    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489200    5.150567   18.177645    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278100    7.324017   18.177064    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976144    6.979949   18.961550    ( 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 20:46:11  -144.254035  -1.42
iter:   2 20:47:02  -191.869294  -1.06  -1.74
iter:   3 20:48:01  -139.688737  -1.65  -1.38
iter:   4 20:48:53  -134.947725  -2.14  -1.98
iter:   5 20:49:48  -134.218978  -2.81  -2.27
iter:   6 20:50:39  -134.232075  -3.37  -2.43
iter:   7 20:51:30  -133.924096c -3.08  -2.42
iter:   8 20:52:21  -133.896341c -4.15  -2.69
iter:   9 20:53:12  -133.870883c -3.79  -2.77
iter:  10 20:54:03  -133.865922c -3.96  -2.93
iter:  11 20:54:55  -133.864877c -4.79  -3.07
iter:  12 20:55:46  -133.871321c -4.56  -3.12
iter:  13 20:56:37  -133.870521c -4.82  -3.04
iter:  14 20:57:28  -133.860750c -4.75  -3.17
iter:  15 20:58:18  -133.860386c -5.38  -3.44
iter:  16 20:59:09  -133.859927c -5.60  -3.54
iter:  17 21:00:00  -133.859957c -5.73  -3.58
iter:  18 21:00:51  -133.859298c -5.79  -3.71
iter:  19 21:01:42  -133.860724c -5.83  -3.67
iter:  20 21:02:33  -133.859419c -6.26  -3.68
iter:  21 21:03:25  -133.859445c -6.40  -3.88
iter:  22 21:04:16  -133.859526c -6.44  -3.96
iter:  23 21:05:06  -133.859642c -6.34  -4.01c
iter:  24 21:05:58  -133.859320c -6.74  -4.12c
iter:  25 21:06:49  -133.859653c -7.10  -4.17c
iter:  26 21:07:39  -133.859398c -7.21  -4.17c
iter:  27 21:08:29  -133.859505c -7.26  -4.25c
iter:  28 21:09:20  -133.859591c -7.25  -4.39c
iter:  29 21:10:11  -133.859657c -7.45c -4.44c

Converged after 29 iterations.

Dipole moment: (-152.822736, 0.279262, -0.007254) |e|*Ang

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

Kinetic:       -227.519002
Potential:      +31.197967
External:        +0.000000
XC:             +67.100641
Entropy (-ST):   -2.573564
Local:           -3.352481
--------------------------
Free energy:   -135.146439
Extrapolated:  -133.859657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44910    1.46789
  0   350     -0.44022    1.43249
  0   351     -0.41221    1.31217
  0   352     -0.38849    1.20151

  1   349     -0.40317    1.27081
  1   350     -0.38984    1.20802
  1   351     -0.36189    1.07122
  1   352     -0.35070    1.01536


Fermi level: -0.34762

No gap

Forces in eV/Ang:
  0 Pd    0.10173   -0.02181    0.15762
  1 Pd    0.11658   -0.13337    0.12869
  2 Pd    0.00659    0.00775   -0.03294
  3 Pd    0.00834   -0.03503   -0.06613
  4 Au   -0.09592    0.06268   -0.33650
  5 Pd   -0.04060   -0.00640   -0.28445
  6 Pd   -0.05637    0.09633    0.06884
  7 Pd   -0.05352    0.03060    0.03988
  8 Au    0.02476    0.03064   -0.02262
  9 Pd   -0.01274   -0.02946   -0.04951
 10 Pd    0.08538    0.04631   -0.08922
 11 Pd   -0.03234   -0.05724   -0.06269
 12 Pd   -0.09121    0.02929   -0.04934
 13 Pd    0.07265   -0.04721   -0.05829
 14 Pd    0.06398   -0.00948    0.06551
 15 Pd    0.02946   -0.04823    0.05384
 16 Au   -0.00726    0.05214    0.11859
 17 Au    0.10130    0.00813    0.19603
 18 Pd    0.02310    0.02789    0.22391
 19 Pd    0.05022   -0.09008    0.14246
 20 Pd   -0.00189    0.03493    0.05754
 21 Au   -0.05578    0.04294    0.19006
 22 Au   -0.02211    0.01296   -0.00523
 23 Pd   -0.19903   -0.08505   -0.20950
 24 Pd    0.03459   -0.05132    0.16930
 25 Pd    0.03098   -0.03648    0.09427
 26 Pd    0.00510   -0.01287    0.00888
 27 Pd    0.00950    0.00035   -0.02284
 28 Pd   -0.06100    0.07961   -0.30022
 29 Pd   -0.04623    0.06589   -0.23500
 30 Au   -0.10354    0.05894    0.08070
 31 Pd   -0.04604    0.00764    0.07891
 32 Pd    0.02522   -0.03780   -0.00108
 33 Pd    0.04023   -0.02248   -0.05115
 34 Au    0.01220   -0.02777   -0.02091
 35 Pd   -0.02375    0.01602   -0.03440
 36 Pd   -0.01442    0.03077   -0.02407
 37 Au   -0.04239    0.06750   -0.03556
 38 Pd    0.07600    0.05724   -0.04911
 39 Au    0.00893   -0.08410   -0.08961
 40 Pd    0.00775   -0.01732    0.15922
 41 Pd    0.04765   -0.06304   -0.04289
 42 Pd   -0.00272    0.02360    0.17448
 43 Pd    0.08513   -0.06506    0.19553
 44 Pd    0.00308    0.03545   -0.01616
 45 Pd   -0.02868   -0.05653   -0.02698
 46 Pd   -0.03611    0.10845   -0.19041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310234   -0.007850   10.062199    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110792    2.163101   10.063407    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573608    4.041052   10.805429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785154    1.821900   10.808888    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267549    3.677868   11.513503    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468834    1.459147   11.547902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952376    3.306550   12.437196    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183353    1.107606   12.459691    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711236    2.917181   13.255163    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885682    0.728727   13.244482    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405126    2.558809   14.073542    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585813    0.360769   14.097302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056273    2.195470   14.887730    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290386   -0.008882   14.896206    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783054    1.821884   15.735124    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596269    4.068374   15.733127    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.514084    1.444557   16.543087    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.337732    3.706569   16.639029    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207311    1.097793   17.450961    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984852    3.276278   17.415016    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866440    0.729354   18.205481    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.637826    2.992704   18.284325    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.577348    0.334344   19.044857    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344726    2.545550   18.955431    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887719    4.387074   10.079461    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672906    6.576438   10.053607    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179542    8.432702   10.833919    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384415    6.237212   10.812213    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843397    8.084054   11.538546    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071232    5.886968   11.555733    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.545476    7.709030   12.455497    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755939    5.503378   12.420051    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283117    7.313019   13.261921    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504720    5.134908   13.287957    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983120    6.970167   14.069562    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154309    4.768348   14.096284    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693578    6.607566   14.927451    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.855147    4.397939   14.931944    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374295    6.234942   15.732185    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.157233    8.433625   15.742029    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071782    5.843434   16.646892    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888866    8.020538   16.565754    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764894    5.512699   17.434924    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602936    7.643173   17.429997    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490497    5.160570   18.171370    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273404    7.314931   18.169133    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971713    6.999452   18.922146    ( 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 21:11:26  -137.804065  -1.69
iter:   2 21:12:17  -147.780152  -1.67  -1.96
iter:   3 21:13:08  -135.991822  -2.05  -1.74
iter:   4 21:13:59  -134.197915  -2.79  -2.16
iter:   5 21:14:50  -134.084173  -3.22  -2.58
iter:   6 21:15:42  -134.009807c -3.73  -2.63
iter:   7 21:16:33  -133.990945c -4.18  -2.87
iter:   8 21:17:23  -133.984205c -4.12  -2.97
iter:   9 21:18:15  -133.982002c -4.38  -3.09
iter:  10 21:19:06  -133.983685c -4.87  -3.22
iter:  11 21:19:57  -133.984169c -5.07  -3.20
iter:  12 21:20:48  -133.978645c -4.65  -3.25
iter:  13 21:21:38  -133.978785c -5.26  -3.55
iter:  14 21:22:28  -133.978070c -5.72  -3.68
iter:  15 21:23:18  -133.977846c -5.63  -3.68
iter:  16 21:24:09  -133.977614c -5.81  -3.94
iter:  17 21:24:59  -133.977593c -6.28  -4.10c
iter:  18 21:26:03  -133.977971c -6.54  -4.12c
iter:  19 21:27:02  -133.977807c -6.80  -4.13c
iter:  20 21:27:54  -133.977723c -6.90  -4.28c
iter:  21 21:28:46  -133.977950c -6.91  -4.32c
iter:  22 21:29:37  -133.977892c -7.14  -4.41c
iter:  23 21:30:28  -133.977886c -7.44c -4.52c

Converged after 23 iterations.

Dipole moment: (-151.830818, 0.991565, -0.012789) |e|*Ang

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

Kinetic:       -229.634108
Potential:      +32.730554
External:        +0.000000
XC:             +67.588154
Entropy (-ST):   -2.553494
Local:           -3.385738
--------------------------
Free energy:   -135.254632
Extrapolated:  -133.977886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46184    1.46598
  0   350     -0.45349    1.43269
  0   351     -0.42571    1.31338
  0   352     -0.39690    1.17831

  1   349     -0.41305    1.25524
  1   350     -0.40274    1.20641
  1   351     -0.37253    1.05835
  1   352     -0.35683    0.97991


Fermi level: -0.36085

No gap

Forces in eV/Ang:
  0 Pd    0.05603   -0.03412    0.01957
  1 Pd    0.06226   -0.07011    0.00072
  2 Pd    0.00620   -0.01539   -0.02341
  3 Pd    0.04032    0.02280   -0.03385
  4 Au   -0.00488   -0.00856   -0.13897
  5 Pd   -0.02568    0.03555   -0.12216
  6 Pd   -0.06227    0.06138    0.13738
  7 Pd   -0.07212    0.04092    0.05319
  8 Au   -0.00636   -0.00084    0.02784
  9 Pd    0.02570    0.02985    0.03324
 10 Pd   -0.03503    0.02950   -0.03180
 11 Pd   -0.01178    0.06356   -0.04415
 12 Pd    0.02290    0.02123    0.10753
 13 Pd   -0.02744    0.04968    0.09946
 14 Pd    0.03864    0.03090    0.04164
 15 Pd    0.00751   -0.09328    0.05298
 16 Au   -0.00757   -0.02368   -0.09303
 17 Au    0.01447   -0.03334   -0.04032
 18 Pd   -0.00737   -0.03883    0.03494
 19 Pd    0.05322   -0.02218    0.02627
 20 Pd    0.05560    0.02199   -0.00059
 21 Au   -0.00213   -0.03325    0.08159
 22 Au   -0.02791    0.03943   -0.04554
 23 Pd   -0.15139   -0.03507    0.02296
 24 Pd    0.01085   -0.05312   -0.00758
 25 Pd    0.03812    0.00422   -0.00181
 26 Pd   -0.00771   -0.05080   -0.03879
 27 Pd   -0.03328    0.03397   -0.01150
 28 Pd    0.00667   -0.01340   -0.11449
 29 Pd   -0.02803    0.02470   -0.07119
 30 Au   -0.05765   -0.00212    0.05940
 31 Pd   -0.01671    0.04486    0.17673
 32 Pd    0.00623   -0.01138   -0.04261
 33 Pd   -0.01954   -0.01611   -0.06621
 34 Au   -0.03590   -0.02876   -0.06962
 35 Pd    0.01928    0.00714   -0.04569
 36 Pd   -0.01602   -0.04961    0.04065
 37 Au    0.01496   -0.00237    0.08878
 38 Pd    0.04519   -0.04598   -0.04542
 39 Au    0.09017    0.03247   -0.01213
 40 Pd    0.03945   -0.05782   -0.10555
 41 Pd    0.05591    0.08374   -0.12890
 42 Pd    0.03214   -0.05375    0.02143
 43 Pd   -0.03102    0.11629    0.05440
 44 Pd   -0.00980   -0.07823    0.04003
 45 Pd    0.00965    0.00671    0.03771
 46 Pd   -0.05458    0.07318    0.09734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321519   -0.013030   10.073616    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123614    2.149016   10.072308    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572862    4.040471   10.800674    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789164    1.822926   10.802783    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264082    3.679271   11.478553    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463383    1.462500   11.519436    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941918    3.316130   12.452066    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174620    1.113762   12.466693    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.713110    2.915991   13.255659    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887457    0.731331   13.244046    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404676    2.562286   14.065932    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583695    0.366739   14.091220    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055432    2.198057   14.896488    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289297   -0.004735   14.904802    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787481    1.824244   15.740932    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598479    4.060780   15.739871    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.516163    1.440271   16.532675    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.347120    3.707353   16.646363    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209922    1.093498   17.466729    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993062    3.269967   17.424642    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869798    0.732076   18.207541    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.631022    2.996087   18.306563    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572576    0.335682   19.042865    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319795    2.538037   18.948689    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891297    4.378966   10.089743    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678542    6.574268   10.060630    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178832    8.427048   10.831083    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380780    6.242035   10.809743    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840237    8.086110   11.509728    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066723    5.893450   11.534838    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535143    7.711165   12.463390    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751885    5.509484   12.437828    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284470    7.309402   13.255217    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505099    5.133193   13.280552    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.980122    6.967221   14.058120    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153591    4.769928   14.090339    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694424    6.603477   14.933058    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.854513    4.398752   14.943504    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379765    6.231008   15.725738    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.165633    8.436754   15.739939    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076058    5.834269   16.646878    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898047    8.024939   16.551154    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768191    5.508500   17.446625    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604803    7.650174   17.445346    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489914    5.155231   18.173379    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273291    7.313358   18.170465    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.964558    7.013687   18.920802    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:31:44  -134.490578  -2.34
iter:   2 21:32:36  -134.653530  -2.64  -2.40
iter:   3 21:33:28  -134.922047  -3.00  -2.38
iter:   4 21:34:20  -134.033294  -3.55  -2.28
iter:   5 21:35:12  -134.028199  -4.28  -3.09
iter:   6 21:36:01  -134.023228c -4.44  -3.16
iter:   7 21:36:47  -134.021182c -4.64  -3.29
iter:   8 21:37:33  -134.020633c -5.10  -3.42
iter:   9 21:38:24  -134.020427c -5.24  -3.51
iter:  10 21:39:29  -134.019556c -5.34  -3.60
iter:  11 21:40:40  -134.020883c -5.61  -3.62
iter:  12 21:41:47  -134.019202c -6.02  -3.73
iter:  13 21:42:39  -134.019277c -6.22  -3.91
iter:  14 21:43:30  -134.019151c -6.15  -4.04c
iter:  15 21:44:21  -134.019184c -6.56  -4.22c
iter:  16 21:45:12  -134.019065c -6.70  -4.27c
iter:  17 21:46:04  -134.019308c -6.96  -4.36c
iter:  18 21:46:55  -134.019005c -7.18  -4.32c
iter:  19 21:47:47  -134.019130c -7.36  -4.47c
iter:  20 21:48:38  -134.019118c -7.38  -4.60c
iter:  21 21:49:30  -134.019132c -7.67c -4.73c

Converged after 21 iterations.

Dipole moment: (-152.134193, 1.269778, -0.011070) |e|*Ang

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

Kinetic:       -231.888305
Potential:      +34.557474
External:        +0.000000
XC:             +67.956170
Entropy (-ST):   -2.544490
Local:           -3.372226
--------------------------
Free energy:   -135.291377
Extrapolated:  -134.019132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46964    1.46350
  0   350     -0.46145    1.43074
  0   351     -0.43594    1.32143
  0   352     -0.40143    1.15932

  1   349     -0.42019    1.24915
  1   350     -0.41131    1.20705
  1   351     -0.38158    1.06136
  1   352     -0.36442    0.97566


Fermi level: -0.36929

No gap

Forces in eV/Ang:
  0 Pd    0.01549   -0.02044   -0.01631
  1 Pd    0.04159   -0.02999   -0.01119
  2 Pd   -0.01446    0.00637   -0.00820
  3 Pd    0.01756    0.02266    0.00358
  4 Au    0.02630   -0.01530   -0.05585
  5 Pd    0.00051    0.01298   -0.05632
  6 Pd   -0.02694    0.02471    0.07912
  7 Pd   -0.03750    0.01908    0.05455
  8 Au   -0.03947    0.03100    0.00902
  9 Pd    0.00655    0.03473    0.00605
 10 Pd   -0.02249    0.04708   -0.03523
 11 Pd   -0.01668    0.02358   -0.07700
 12 Pd    0.02033    0.00690    0.10459
 13 Pd    0.01403    0.00003    0.06162
 14 Pd    0.03060    0.04244    0.02810
 15 Pd    0.01755   -0.06960    0.03025
 16 Au    0.00083    0.03460   -0.04502
 17 Au   -0.03333   -0.07953   -0.05092
 18 Pd   -0.01433   -0.01136    0.00168
 19 Pd    0.00540   -0.00790    0.02043
 20 Pd    0.03578    0.01382   -0.01134
 21 Au    0.00074   -0.04893    0.03888
 22 Au   -0.03201    0.02615   -0.04412
 23 Pd   -0.06223   -0.01943    0.03675
 24 Pd    0.00576   -0.02226    0.00427
 25 Pd    0.01714   -0.00809   -0.01052
 26 Pd    0.01115   -0.02011   -0.02529
 27 Pd   -0.03745    0.00455   -0.01471
 28 Pd    0.01968   -0.02144   -0.03911
 29 Pd    0.00260   -0.02506   -0.03515
 30 Au   -0.01518    0.02472    0.05269
 31 Pd   -0.00297   -0.00909    0.07670
 32 Pd   -0.03040    0.04049   -0.00753
 33 Pd   -0.02070   -0.02529   -0.04388
 34 Au   -0.02496    0.01841   -0.04790
 35 Pd    0.00100   -0.01825   -0.05448
 36 Pd    0.00172   -0.03087    0.05726
 37 Au    0.03765   -0.01778    0.06800
 38 Pd    0.01426   -0.01896   -0.00128
 39 Au    0.04664   -0.00365    0.00291
 40 Pd    0.05475    0.03252   -0.08652
 41 Pd    0.00668    0.01296   -0.06013
 42 Pd    0.01176    0.00938    0.00623
 43 Pd   -0.01896    0.04869    0.01205
 44 Pd   -0.00050   -0.03555    0.02029
 45 Pd    0.01889   -0.00158    0.00212
 46 Pd   -0.03213    0.02490    0.04907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330835   -0.019085   10.080062    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138448    2.135585   10.078662    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569126    4.042114   10.796404    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793145    1.826305   10.800123    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265936    3.678405   11.445841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460127    1.465453   11.491635    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931727    3.324963   12.470004    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165047    1.120010   12.478962    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708528    2.920101   13.255722    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888487    0.737819   13.242373    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402608    2.571495   14.055000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579714    0.372248   14.075406    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056772    2.200119   14.915462    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292391   -0.004119   14.916826    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794029    1.831662   15.748193    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603033    4.048356   15.747636    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.518977    1.443537   16.520980    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.349215    3.696846   16.647078    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210503    1.090042   17.479201    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997990    3.264341   17.435216    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875177    0.735390   18.207439    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.624756    2.993310   18.328567    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564465    0.338533   19.036682    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296332    2.530164   18.947470    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894906    4.371221   10.100602    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684145    6.570540   10.065560    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180606    8.421790   10.826748    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373131    6.245087   10.805692    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840243    8.085126   11.484042    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064968    5.893457   11.514226    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.526959    7.717483   12.475592    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748771    5.510611   12.455256    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279991    7.313805   13.250424    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503194    5.128410   13.270750    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975452    6.969735   14.043726    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151701    4.767746   14.078551    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696825    6.597649   14.945608    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.859448    4.396386   14.960292    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383986    6.227011   15.722693    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175287    8.437161   15.739638    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086804    5.835153   16.639144    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903974    8.025559   16.536026    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771117    5.509861   17.457042    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605357    7.657138   17.457852    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489968    5.149470   18.175961    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275841    7.311249   18.169448    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.956103    7.026259   18.921448    ( 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 21:50:45  -134.525195  -2.30
iter:   2 21:51:36  -135.655576  -2.57  -2.41
iter:   3 21:52:28  -134.740176  -2.86  -2.19
iter:   4 21:53:19  -134.077549  -3.51  -2.32
iter:   5 21:54:11  -134.050584  -4.13  -2.94
iter:   6 21:55:02  -134.045647c -4.53  -3.12
iter:   7 21:55:53  -134.042502c -4.57  -3.22
iter:   8 21:56:44  -134.040985c -4.91  -3.37
iter:   9 21:57:36  -134.041364c -5.27  -3.48
iter:  10 21:58:27  -134.039883c -5.32  -3.60
iter:  11 21:59:19  -134.040702c -5.61  -3.71
iter:  12 22:00:11  -134.039943c -5.99  -3.85
iter:  13 22:01:02  -134.039968c -6.16  -3.95
iter:  14 22:01:54  -134.040046c -6.14  -4.08c
iter:  15 22:02:47  -134.039996c -6.54  -4.21c
iter:  16 22:03:39  -134.039871c -6.78  -4.24c
iter:  17 22:04:39  -134.040101c -6.97  -4.33c
iter:  18 22:05:32  -134.039795c -6.96  -4.28c
iter:  19 22:06:23  -134.039877c -7.36  -4.52c
iter:  20 22:07:15  -134.039855c -7.53c -4.63c

Converged after 20 iterations.

Dipole moment: (-151.914500, 1.837379, -0.007880) |e|*Ang

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

Kinetic:       -233.514976
Potential:      +35.866980
External:        +0.000000
XC:             +68.246217
Entropy (-ST):   -2.537211
Local:           -3.369471
--------------------------
Free energy:   -135.308460
Extrapolated:  -134.039855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47612    1.45951
  0   350     -0.46801    1.42694
  0   351     -0.44459    1.32664
  0   352     -0.40562    1.14323

  1   349     -0.42685    1.24526
  1   350     -0.41694    1.19815
  1   351     -0.39055    1.06876
  1   352     -0.37222    0.97721


Fermi level: -0.37678

No gap

Forces in eV/Ang:
  0 Pd   -0.01533    0.00153   -0.01055
  1 Pd    0.00991    0.00653    0.00667
  2 Pd    0.00213    0.00202    0.00644
  3 Pd   -0.00052    0.00337    0.03070
  4 Au    0.02023   -0.01477   -0.00062
  5 Pd    0.02210    0.00603    0.01324
  6 Pd    0.00040   -0.02860    0.00437
  7 Pd    0.01712    0.01089    0.01368
  8 Au   -0.02479    0.02105   -0.01234
  9 Pd   -0.02900    0.02601   -0.00772
 10 Pd   -0.00645    0.00504   -0.03183
 11 Pd   -0.00192    0.01476   -0.02764
 12 Pd    0.00837   -0.01655    0.03605
 13 Pd    0.00825   -0.00953    0.02571
 14 Pd    0.01820   -0.01221    0.00420
 15 Pd    0.01759    0.01185    0.01254
 16 Au   -0.00969   -0.00866   -0.00950
 17 Au   -0.00756    0.01348   -0.03240
 18 Pd   -0.01560   -0.00920   -0.00789
 19 Pd   -0.04178    0.03752    0.02380
 20 Pd   -0.01165   -0.00958   -0.01778
 21 Au   -0.01030    0.00495   -0.00449
 22 Au   -0.01676   -0.00995   -0.04123
 23 Pd    0.03868    0.00226    0.03627
 24 Pd   -0.00855    0.00345    0.00342
 25 Pd   -0.00976   -0.00329    0.00661
 26 Pd    0.01146    0.00001    0.01224
 27 Pd   -0.00863   -0.01700    0.01345
 28 Pd    0.02217   -0.02444    0.02372
 29 Pd    0.00414   -0.02970    0.01718
 30 Au    0.01442   -0.00604    0.00026
 31 Pd    0.00995   -0.00471   -0.00839
 32 Pd   -0.02759    0.02593    0.00753
 33 Pd   -0.00728    0.01592   -0.00452
 34 Au   -0.00669   -0.00121   -0.03042
 35 Pd   -0.00075    0.01099   -0.01174
 36 Pd    0.00903   -0.00629    0.01822
 37 Au    0.00486    0.03010    0.01552
 38 Pd    0.00872   -0.02899    0.01969
 39 Au    0.00478   -0.00609    0.00157
 40 Pd   -0.01259    0.00918   -0.05942
 41 Pd   -0.00302    0.00628    0.00405
 42 Pd    0.00973    0.01522    0.01410
 43 Pd   -0.00290    0.00058   -0.01245
 44 Pd    0.00982   -0.00279   -0.00688
 45 Pd    0.01144   -0.01126   -0.01839
 46 Pd   -0.00680   -0.02444    0.00557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329691   -0.019276   10.078881    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140140    2.135620   10.079154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569308    4.042271   10.796888    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793486    1.826963   10.803086    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268154    3.676738   11.444681    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462278    1.466378   11.491900    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931235    3.322644   12.471993    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166024    1.121498   12.481148    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705564    2.922611   13.254740    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885733    0.740914   13.241872    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401590    2.572651   14.051266    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579283    0.374237   14.071607    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057893    2.198641   14.920659    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293268   -0.004865   14.920502    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796461    1.830975   15.749155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605025    4.048288   15.749520    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.517843    1.442983   16.519326    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.348119    3.697199   16.643023    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208664    1.088847   17.478550    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994051    3.267971   17.437966    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874688    0.734697   18.205542    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.623835    2.993033   18.328735    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562345    0.338081   19.031729    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.298896    2.530024   18.951594    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894115    4.371092   10.100845    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683501    6.570185   10.066037    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181839    8.421328   10.827535    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371758    6.243532   10.806878    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842751    8.082379   11.485585    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065241    5.890309   11.515360    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527964    7.717091   12.476483    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749674    5.510255   12.456191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276955    7.316773   13.250972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502143    5.129687   13.269472    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974347    6.969573   14.039927    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151793    4.768742   14.076604    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.697565    6.596476   14.948111    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.860366    4.399362   14.962824    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385347    6.223698   15.724425    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.176728    8.436552   15.739639    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086227    5.836148   16.631618    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903990    8.026814   16.535177    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772386    5.511199   17.458614    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604688    7.658330   17.456971    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490903    5.148407   18.175704    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277221    7.310107   18.167838    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.954819    7.024332   18.923064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:08:32  -134.054507  -3.64
iter:   2 22:09:24  -134.146944  -4.03  -3.20
iter:   3 22:10:15  -134.055911c -4.32  -2.70
iter:   4 22:11:07  -134.042006c -5.12  -3.22
iter:   5 22:12:00  -134.042147c -5.75  -3.72
iter:   6 22:12:52  -134.042024c -5.93  -3.84
iter:   7 22:13:43  -134.042048c -6.03  -3.95
iter:   8 22:14:35  -134.042044c -6.24  -4.12c
iter:   9 22:15:28  -134.042590c -6.54  -4.23c
iter:  10 22:16:21  -134.042022c -6.87  -4.07c
iter:  11 22:17:14  -134.042214c -7.01  -4.36c
iter:  12 22:18:06  -134.042122c -6.97  -4.44c
iter:  13 22:18:57  -134.042157c -7.29  -4.62c
iter:  14 22:19:49  -134.042126c -7.73c -4.77c

Converged after 14 iterations.

Dipole moment: (-151.814318, 1.912053, -0.006799) |e|*Ang

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

Kinetic:       -233.420527
Potential:      +35.792920
External:        +0.000000
XC:             +68.225115
Entropy (-ST):   -2.538544
Local:           -3.370363
--------------------------
Free energy:   -135.311398
Extrapolated:  -134.042126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47559    1.45766
  0   350     -0.46792    1.42684
  0   351     -0.44493    1.32842
  0   352     -0.40595    1.14512

  1   349     -0.42678    1.24522
  1   350     -0.41625    1.19512
  1   351     -0.39057    1.06912
  1   352     -0.37301    0.98147


Fermi level: -0.37672

No gap

Forces in eV/Ang:
  0 Pd   -0.00341    0.00166   -0.00007
  1 Pd    0.00955   -0.00452   -0.00062
  2 Pd    0.00735   -0.00429   -0.00280
  3 Pd    0.00611   -0.01056    0.01108
  4 Au    0.00466   -0.00256    0.00067
  5 Pd    0.01251    0.00238    0.01115
  6 Pd   -0.00048   -0.00637    0.01369
  7 Pd    0.00525   -0.00304    0.00383
  8 Au   -0.00523    0.01122    0.01244
  9 Pd   -0.00988    0.00409    0.00611
 10 Pd   -0.00396    0.00125   -0.01990
 11 Pd   -0.00319    0.00714   -0.01386
 12 Pd    0.00830    0.00247    0.01821
 13 Pd    0.00090   -0.00738    0.00602
 14 Pd   -0.00241    0.01152   -0.00329
 15 Pd   -0.00189   -0.00007   -0.00064
 16 Au    0.00519    0.01256    0.00476
 17 Au   -0.01200   -0.01049   -0.00621
 18 Pd   -0.00969   -0.00131   -0.00123
 19 Pd   -0.01369    0.01914    0.02128
 20 Pd   -0.01963    0.00012   -0.00930
 21 Au   -0.00363    0.00742   -0.00431
 22 Au   -0.00671   -0.00119   -0.01802
 23 Pd    0.01625   -0.00318    0.00018
 24 Pd   -0.00652    0.00102   -0.00019
 25 Pd   -0.00854   -0.00104   -0.00312
 26 Pd    0.00525   -0.00693    0.00735
 27 Pd    0.00686   -0.00736    0.00572
 28 Pd    0.00450   -0.00226    0.01183
 29 Pd   -0.00829   -0.01409    0.00535
 30 Au    0.01258    0.00757    0.00187
 31 Pd    0.00409   -0.00657   -0.00812
 32 Pd   -0.01286    0.01224    0.00631
 33 Pd    0.00515    0.00256    0.00698
 34 Au    0.00284    0.01994   -0.01474
 35 Pd   -0.00310   -0.00423   -0.01987
 36 Pd    0.00309    0.01172    0.00510
 37 Au    0.00451   -0.00313    0.00796
 38 Pd   -0.00061    0.00017    0.00064
 39 Au   -0.00000   -0.00405   -0.00740
 40 Pd    0.00156    0.02111   -0.02389
 41 Pd   -0.00795   -0.01518   -0.01163
 42 Pd   -0.00023    0.00965    0.01803
 43 Pd    0.00825   -0.01127   -0.00424
 44 Pd    0.00612   -0.00296    0.00490
 45 Pd    0.00626   -0.00836   -0.00785
 46 Pd   -0.00762   -0.02323   -0.01051

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.429    24.428   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.775    90.775   1.2% |
Hamiltonian:                                15.762     0.067   0.0% |
 Atomic:                                     3.367     2.715   0.0% |
  XC Correction:                             0.652     0.652   0.0% |
 Calculate atomic Hamiltonians:              8.024     8.024   0.1% |
 Communicate:                                0.075     0.075   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 4.191     4.191   0.1% |
LCAO initialization:                        86.226     0.291   0.0% |
 LCAO eigensolver:                           5.644     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.327     0.327   0.0% |
  Potential matrix:                          5.217     5.217   0.1% |
  Sum over cells:                            0.023     0.023   0.0% |
 LCAO to grid:                              79.182    79.182   1.1% |
 Set positions (LCAO WFS):                   1.109     0.234   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.611     0.611   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.399     0.399   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                7210.272   205.127   2.7% ||
 Davidson:                                6099.849  1180.248  15.8% |-----|
  Apply H:                                 594.665   584.273   7.8% |--|
   HMM T:                                   10.392    10.392   0.1% |
  Subspace diag:                          1066.458     0.027   0.0% |
   calc_h_matrix:                          787.083   188.911   2.5% ||
    Apply H:                               598.172   587.420   7.9% |--|
     HMM T:                                 10.753    10.753   0.1% |
   diagonalize:                             21.626    21.626   0.3% |
   rotate_psi:                             257.721   257.721   3.5% ||
  calc. matrices:                         2316.532  1127.248  15.1% |-----|
   Apply H:                               1189.283  1168.372  15.7% |-----|
    HMM T:                                  20.911    20.911   0.3% |
  diagonalize:                             445.156   445.156   6.0% |-|
  rotate_psi:                              496.791   496.791   6.7% |--|
 Density:                                  555.802     0.005   0.0% |
  Atomic density matrices:                   1.425     1.425   0.0% |
  Mix:                                     228.212   228.212   3.1% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          326.065   326.060   4.4% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              327.131     1.583   0.0% |
  Atomic:                                   44.956    30.485   0.4% |
   XC Correction:                           14.471    14.471   0.2% |
  Calculate atomic Hamiltonians:           185.276   185.276   2.5% ||
  Communicate:                               0.782     0.782   0.0% |
  Poisson:                                   0.807     0.807   0.0% |
  XC 3D grid:                               93.727    93.727   1.3% ||
 Orthonormalize:                            22.363     0.002   0.0% |
  calc_s_matrix:                             4.082     4.082   0.1% |
  inverse-cholesky:                          0.312     0.312   0.0% |
  projections:                              12.269    12.269   0.2% |
  rotate_psi_s:                              5.699     5.699   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      36.962    36.962   0.5% |
-------------------------------------------------------------------
Total:                                              7464.852 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 22:20:05 2023
