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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 13:02:52 2023
Arch:   x86_64
Pid:    76902
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10001714.413917

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.55 MiB
  Calculator: 698.01 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                AAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 13:06:14  -179.318740
iter:   2 13:07:23  -167.637026  -1.29  -1.20
iter:   3 13:08:31  -161.603582  -1.57  -1.27
iter:   4 13:09:40  -196.697406  -0.66  -1.30
iter:   5 13:10:49  -148.830329  -1.01  -1.31
iter:   6 13:11:59  -142.956391  -1.77  -1.77
iter:   7 13:13:09  -142.601559  -2.26  -1.79
iter:   8 13:14:18  -139.383295  -2.02  -1.85
iter:   9 13:15:27  -138.640667  -2.51  -1.95
iter:  10 13:16:37  -138.735626  -2.56  -2.04
iter:  11 13:17:47  -138.382459c -3.01  -2.12
iter:  12 13:18:56  -138.354288  -3.39  -2.22
iter:  13 13:20:06  -138.377306c -3.15  -2.27
iter:  14 13:21:11  -138.130038c -3.26  -2.32
iter:  15 13:22:12  -138.408186c -3.38  -2.48
iter:  16 13:23:14  -138.044112  -3.40  -2.41
iter:  17 13:24:16  -138.019404  -3.90  -2.74
iter:  18 13:25:18  -138.039942c -3.77  -2.88
iter:  19 13:26:19  -138.014567c -4.36  -2.86
iter:  20 13:27:28  -138.004933c -4.61  -3.00
iter:  21 13:28:41  -138.005839c -4.53  -3.20
iter:  22 13:29:53  -138.005643c -5.09  -3.21
iter:  23 13:31:06  -138.002328c -5.30  -3.28
iter:  24 13:32:19  -138.002003c -5.24  -3.45
iter:  25 13:33:30  -138.001988c -5.39  -3.60
iter:  26 13:34:44  -138.001599c -6.31  -3.69
iter:  27 13:35:55  -138.001549c -6.49  -3.75
iter:  28 13:37:07  -138.001672c -5.89  -3.79
iter:  29 13:38:19  -138.001486c -6.14  -3.87
iter:  30 13:39:31  -138.001490c -6.74  -4.01c
iter:  31 13:40:43  -138.001447c -6.79  -4.14c
iter:  32 13:41:54  -138.001340c -6.53  -4.25c
iter:  33 13:43:06  -138.001351c -7.17  -4.28c
iter:  34 13:44:19  -138.001347c -7.66c -4.39c

Converged after 34 iterations.

Dipole moment: (-157.568503, -0.239164, -0.060314) |e|*Ang

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

Kinetic:       -230.904944
Potential:      +24.110348
External:        +0.000000
XC:             +73.829830
Entropy (-ST):   -2.743199
Local:           -3.664981
--------------------------
Free energy:   -139.372947
Extrapolated:  -138.001347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39009    1.52262
  0   360     -0.38644    1.50923
  0   361     -0.35319    1.37607
  0   362     -0.34347    1.33357

  1   359     -0.31945    1.22293
  1   360     -0.30919    1.17368
  1   361     -0.29534    1.10579
  1   362     -0.26472    0.95313


Fermi level: -0.27410

No gap

Forces in eV/Ang:
  0 Pd    0.15592   -0.14225    0.34367
  1 Pd    0.19100   -0.11669    0.36071
  2 Au   -0.18056    0.13757   -0.51609
  3 Pd   -0.27650   -0.04801    0.05390
  4 Au    0.31018    0.15755   -0.56837
  5 Au   -0.02339   -0.24684   -0.77484
  6 Pd    0.07860    0.00628   -0.00069
  7 Pd    0.17895   -0.12365    0.02251
  8 Pd   -0.22141    0.10303    0.25621
  9 Pd   -0.14759   -0.03337   -0.02480
 10 Pd    0.14007    0.10414    0.44445
 11 Au   -0.15492    0.10192    0.21675
 12 Pd   -0.06779   -0.07605   -0.24629
 13 Pd    0.22270    0.28210   -0.08490
 14 Pd   -0.03847    0.04333   -0.02685
 15 Pd   -0.06133   -0.25303    0.00632
 16 Pd    0.10550    0.04563    0.24098
 17 Pd   -0.06865   -0.20933    0.06412
 18 Pd   -0.14821   -0.00469    0.20229
 19 Au    0.03224   -0.06710    0.58831
 20 Pd    0.07544    0.12387   -0.07664
 21 Pd    0.17063   -0.06466   -0.11523
 22 Pd    0.00896    0.11922   -0.44081
 23 Pd   -0.08375    0.05825   -0.48782
 24 Pd   -0.01973   -0.04715    0.41405
 25 Pd    0.02534    0.01740    0.43515
 26 Pd   -0.01789    0.04007    0.17424
 27 Pd    0.01087    0.25409    0.08246
 28 Pd   -0.20138   -0.13669   -0.39718
 29 Pd    0.05708    0.15594   -0.20628
 30 Pd    0.13031   -0.09613   -0.30096
 31 Pd   -0.23398    0.07636   -0.13493
 32 Pd    0.11568    0.06227   -0.13120
 33 Pd    0.04870    0.01557    0.05144
 34 Pd   -0.27415   -0.09480    0.01950
 35 Pd    0.16991   -0.01082    0.11693
 36 Au   -0.16171   -0.18607   -0.05361
 37 Pd   -0.05213   -0.05777   -0.27259
 38 Au    0.09090   -0.10364   -0.15874
 39 Pd    0.11378    0.23218   -0.22567
 40 Pd    0.20681   -0.11705   -0.17461
 41 Pd    0.02533    0.06440    0.15231
 42 Pd    0.18032   -0.05391    0.32937
 43 Pd   -0.09824    0.15313    0.45026
 44 Pd   -0.08746   -0.19475    0.03764
 45 Au   -0.25377    0.19508    0.51170
 46 Pd   -0.14129   -0.07889   -0.24423
 47 Au    0.17034    0.01376    0.08481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296477   -0.014225   10.034367    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095172    2.186976   10.036071    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.570051    4.044606   10.767778    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765271    1.827403   10.824777    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.311904    3.680163   11.581937    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483361    1.441079   11.561289    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981525    3.298596   12.458091    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.196374    1.086958   12.460411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668373    2.941830   13.303168    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880569    0.729545   13.275066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397300    2.575500   14.141378    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.572614    0.376633   14.118608    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069293    2.191040   14.891690    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303156    0.028210   14.907830    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789074    1.836537   15.733022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581974    4.005547   15.736338    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496250    1.470327   16.579191    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274021    3.643475   16.561505    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163658    1.098853   17.394709    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976889    3.291257   17.433311    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902872    0.745269   18.186202    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707577    2.925061   18.182343    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589003    0.378362   18.969172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374918    2.570910   18.964471    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869285    4.392575   10.041405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668978    6.597675   10.043515    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176690    8.432146   10.836810    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384380    6.254903   10.827632    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851121    8.048029   11.599056    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081780    5.878648   11.618145    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.577069    7.685645   12.428064    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745454    5.504248   12.444667    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292454    7.335043   13.264426    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490570    5.131729   13.282690    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946250    6.952896   14.098883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195470    4.762649   14.108627    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.650274    6.577328   14.910959    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866045    4.391513   14.889061    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392382    6.219130   15.719832    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189857    8.451357   15.713139    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096753    5.851348   16.537632    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873791    8.068139   16.570324    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786883    5.491221   17.407417    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554214    7.710571   17.419506    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476954    5.110697   18.197630    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.255509    7.348325   18.245036    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164350    4.755842   18.988830    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.990699    6.963752   19.021734    ( 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 13:46:22  -144.132226  -1.42
iter:   2 13:47:43  -154.707393  -1.55  -1.87
iter:   3 13:49:05  -142.721272  -1.85  -1.70
iter:   4 13:50:25  -138.855172  -2.55  -1.97
iter:   5 13:51:46  -138.741077  -2.81  -2.42
iter:   6 13:53:07  -138.452907  -3.47  -2.37
iter:   7 13:54:27  -138.414688c -3.51  -2.65
iter:   8 13:55:46  -138.384252c -3.62  -2.71
iter:   9 13:57:01  -138.391781c -4.07  -2.88
iter:  10 13:58:11  -138.370403c -4.42  -2.87
iter:  11 13:59:21  -138.366542c -4.60  -3.07
iter:  12 14:00:35  -138.366076c -4.54  -3.19
iter:  13 14:01:51  -138.367387c -5.04  -3.33
iter:  14 14:03:06  -138.366586c -5.21  -3.36
iter:  15 14:04:24  -138.365611c -5.24  -3.50
iter:  16 14:05:40  -138.366347c -5.37  -3.61
iter:  17 14:06:56  -138.364970c -5.67  -3.54
iter:  18 14:08:13  -138.364672c -5.89  -3.76
iter:  19 14:09:27  -138.364666c -6.04  -3.90
iter:  20 14:10:35  -138.364524c -6.53  -4.01c
iter:  21 14:11:39  -138.364445c -6.47  -4.04c
iter:  22 14:12:39  -138.364458c -6.73  -4.20c
iter:  23 14:13:44  -138.364421c -6.99  -4.20c
iter:  24 14:14:48  -138.364406c -7.14  -4.28c
iter:  25 14:15:52  -138.364461c -6.96  -4.40c
iter:  26 14:16:56  -138.364452c -7.21  -4.53c
iter:  27 14:18:00  -138.364485c -7.51c -4.57c

Converged after 27 iterations.

Dipole moment: (-155.717390, -1.233108, -0.061231) |e|*Ang

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

Kinetic:       -239.521759
Potential:      +31.631113
External:        +0.000000
XC:             +74.542768
Entropy (-ST):   -2.739264
Local:           -3.646974
--------------------------
Free energy:   -139.734118
Extrapolated:  -138.364485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39712    1.52161
  0   360     -0.39202    1.50279
  0   361     -0.35837    1.36684
  0   362     -0.35107    1.33483

  1   359     -0.32497    1.21440
  1   360     -0.31282    1.15574
  1   361     -0.29992    1.09228
  1   362     -0.27181    0.95201


Fermi level: -0.28142

No gap

Forces in eV/Ang:
  0 Pd    0.19638   -0.08678    0.09240
  1 Pd    0.13490   -0.12544    0.16674
  2 Au    0.07267   -0.07592   -0.12003
  3 Pd   -0.03853   -0.03346    0.09586
  4 Au   -0.07167    0.05741   -0.22231
  5 Au   -0.10361    0.09566   -0.23636
  6 Pd   -0.04183    0.03402    0.06341
  7 Pd   -0.11393    0.08976    0.04414
  8 Pd    0.09955    0.01240   -0.10870
  9 Pd    0.05790   -0.01512   -0.02682
 10 Pd   -0.00141    0.03465   -0.14961
 11 Au    0.05898    0.00239   -0.13970
 12 Pd    0.05830    0.08060    0.03714
 13 Pd   -0.02517   -0.04296   -0.00281
 14 Pd   -0.12160    0.07516    0.04912
 15 Pd   -0.05816   -0.03997    0.01266
 16 Pd    0.03723   -0.08879   -0.04674
 17 Pd    0.11465   -0.02440   -0.01821
 18 Pd    0.03752   -0.04464    0.11517
 19 Au    0.03978   -0.03451    0.23631
 20 Pd   -0.01200   -0.01257   -0.04621
 21 Pd    0.02634   -0.01411   -0.03943
 22 Pd   -0.01435    0.09721   -0.17074
 23 Pd   -0.03802    0.03576   -0.17400
 24 Pd   -0.08538   -0.02974    0.19956
 25 Pd   -0.01136    0.04640    0.18481
 26 Pd    0.03416   -0.01579    0.02579
 27 Pd    0.06077    0.02338    0.03477
 28 Pd   -0.10353    0.01063   -0.14377
 29 Pd   -0.02326    0.08861   -0.14977
 30 Pd   -0.08414    0.03173    0.13924
 31 Pd   -0.06677    0.06415    0.02965
 32 Pd    0.02319   -0.05058   -0.00693
 33 Pd    0.03695   -0.14205   -0.14029
 34 Pd   -0.05470    0.03345   -0.02779
 35 Pd    0.02795   -0.07701   -0.08661
 36 Au   -0.01295    0.04457    0.04219
 37 Pd   -0.06325   -0.08113    0.05239
 38 Au    0.01075    0.10609    0.12419
 39 Pd   -0.00425    0.02232    0.06363
 40 Pd    0.08024   -0.00351    0.05754
 41 Pd    0.01527   -0.05788    0.00819
 42 Pd    0.10260   -0.05201    0.16446
 43 Pd    0.03282   -0.04393    0.14276
 44 Pd   -0.02832    0.00332   -0.04392
 45 Au   -0.05439    0.05957    0.16065
 46 Pd   -0.12367    0.05046   -0.19862
 47 Au    0.00048   -0.01096   -0.01226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323893   -0.027902   10.053022    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115790    2.169100   10.064210    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575123    4.038219   10.742061    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.754655    1.822276   10.837686    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.309715    3.690562   11.542557    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470149    1.447561   11.515789    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978066    3.302904   12.465857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186205    1.095338   12.466306    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675874    2.945545   13.295285    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884531    0.726979   13.271247    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400108    2.581968   14.132484    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576552    0.379096   14.106082    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075003    2.199311   14.891004    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304809    0.028946   14.905677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773334    1.846682   15.738477    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573532    3.995254   15.738026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503065    1.460404   16.578587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286627    3.636024   16.560636    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165107    1.093276   17.413148    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982456    3.285594   17.474833    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903006    0.746364   18.178901    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714442    2.921953   18.175052    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587433    0.392828   18.938836    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368470    2.576538   18.932734    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858389    4.387922   10.074707    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668124    6.603739   10.075458    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180501    8.431062   10.843684    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392068    6.263182   10.833654    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834130    8.046423   11.572958    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080141    5.892840   11.595376    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569519    7.687491   12.438740    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732279    5.513745   12.445431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297762    7.330163   13.260782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496140    5.114631   13.266572    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.933701    6.954983   14.095888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202517    4.752970   14.100489    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.645241    6.578836   14.914994    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857174    4.380328   14.889685    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.395636    6.229940   15.731691    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191758    8.459040   15.716141    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111002    5.848425   16.540974    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876204    8.062408   16.574572    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803311    5.483691   17.434610    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556149    7.708441   17.446610    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471617    5.106958   18.193043    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.243433    7.359788   18.275644    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.146167    4.760354   18.959260    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.994385    6.962700   19.022035    ( 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 14:19:35  -140.147860  -1.95
iter:   2 14:20:40  -146.724959  -1.95  -2.15
iter:   3 14:21:44  -139.915981  -2.29  -1.86
iter:   4 14:22:48  -138.598408  -3.02  -2.22
iter:   5 14:23:53  -138.526113  -3.43  -2.71
iter:   6 14:24:57  -138.495714c -4.08  -2.78
iter:   7 14:26:03  -138.480623c -4.40  -2.96
iter:   8 14:27:07  -138.476252c -4.25  -3.08
iter:   9 14:28:11  -138.475474c -4.70  -3.23
iter:  10 14:29:16  -138.476149c -5.09  -3.35
iter:  11 14:30:19  -138.474793c -5.35  -3.38
iter:  12 14:31:23  -138.474098c -5.07  -3.48
iter:  13 14:32:27  -138.474505c -5.51  -3.68
iter:  14 14:33:30  -138.474059c -6.03  -3.68
iter:  15 14:34:34  -138.473871c -6.10  -3.83
iter:  16 14:35:37  -138.473813c -5.95  -3.91
iter:  17 14:36:43  -138.473650c -6.17  -4.00c
iter:  18 14:38:04  -138.473550c -6.68  -4.11c
iter:  19 14:39:08  -138.473554c -7.01  -4.29c
iter:  20 14:40:09  -138.473525c -6.99  -4.33c
iter:  21 14:41:05  -138.473507c -7.07  -4.36c
iter:  22 14:42:01  -138.473507c -7.30  -4.55c
iter:  23 14:42:57  -138.473507c -7.57c -4.62c

Converged after 23 iterations.

Dipole moment: (-155.111715, -0.776775, -0.061817) |e|*Ang

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

Kinetic:       -239.480318
Potential:      +31.441173
External:        +0.000000
XC:             +74.564991
Entropy (-ST):   -2.729067
Local:           -3.634819
--------------------------
Free energy:   -139.838041
Extrapolated:  -138.473507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40348    1.51697
  0   360     -0.39670    1.49170
  0   361     -0.36449    1.36032
  0   362     -0.35618    1.32363

  1   359     -0.33208    1.21191
  1   360     -0.31928    1.15003
  1   361     -0.30397    1.07449
  1   362     -0.27852    0.94741


Fermi level: -0.28904

No gap

Forces in eV/Ang:
  0 Pd    0.11493   -0.03586    0.04341
  1 Pd    0.05144   -0.08266    0.05275
  2 Au    0.00502   -0.00435   -0.08015
  3 Pd    0.04957    0.00565    0.04476
  4 Au   -0.02358    0.00288   -0.13631
  5 Au   -0.01951    0.00236   -0.11921
  6 Pd   -0.06685    0.02238    0.08317
  7 Pd   -0.11390    0.07326    0.07286
  8 Pd    0.06010    0.00236   -0.09011
  9 Pd    0.02761    0.01747    0.03709
 10 Pd   -0.01363   -0.01601   -0.14878
 11 Au    0.00159    0.02783   -0.10124
 12 Pd    0.00715    0.00022    0.09560
 13 Pd   -0.02339   -0.03591    0.04345
 14 Pd    0.00594   -0.01914   -0.02857
 15 Pd    0.03317    0.04898   -0.05053
 16 Pd    0.01640   -0.06784   -0.22762
 17 Pd    0.06795    0.02593   -0.14867
 18 Pd    0.05269   -0.02685    0.03568
 19 Au    0.01902    0.01749    0.12288
 20 Pd   -0.01426   -0.07343    0.02041
 21 Pd   -0.02279   -0.00106    0.00485
 22 Pd   -0.03706    0.04151   -0.00456
 23 Pd   -0.00660    0.02244   -0.01943
 24 Pd   -0.03900   -0.02623    0.07053
 25 Pd    0.01557    0.01722    0.06978
 26 Pd    0.02105   -0.02526   -0.00633
 27 Pd    0.00484   -0.03592    0.00019
 28 Pd   -0.00696    0.05610   -0.04186
 29 Pd   -0.04551    0.00915   -0.07473
 30 Pd   -0.06374    0.06369    0.15084
 31 Pd    0.01325    0.01298    0.11842
 32 Pd   -0.04903   -0.03595    0.06413
 33 Pd   -0.00635   -0.01640   -0.01162
 34 Pd    0.03376    0.02487   -0.00816
 35 Pd   -0.06805    0.01791   -0.06677
 36 Au    0.02489   -0.03401    0.07068
 37 Pd    0.01935    0.02548    0.10897
 38 Au    0.00902    0.00065    0.03233
 39 Pd   -0.03200   -0.03431    0.06981
 40 Pd    0.02396    0.00959    0.02636
 41 Pd    0.01921   -0.04385   -0.09949
 42 Pd    0.01939   -0.01907    0.06223
 43 Pd    0.03060   -0.06735    0.04254
 44 Pd    0.00505    0.05072   -0.04314
 45 Au    0.02582    0.01585    0.08903
 46 Pd   -0.08913    0.08385   -0.07131
 47 Au   -0.03395    0.00165   -0.00954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355313   -0.041159   10.072399    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135030    2.147193   10.089187    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575394    4.036894   10.711577    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.754036    1.820357   10.850744    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.309601    3.697553   11.496953    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461341    1.447044   11.467364    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967359    3.308252   12.481998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166852    1.108420   12.480406    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685137    2.948923   13.281691    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888339    0.728165   13.275099    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401155    2.583631   14.112039    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576191    0.385911   14.088275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077491    2.201653   14.902074    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305048    0.027710   14.910339    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767233    1.848495   15.735882    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574347    3.995014   15.730938    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509939    1.446410   16.546342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301409    3.633989   16.538038    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171780    1.086732   17.429198    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988173    3.285025   17.519512    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901924    0.737155   18.177975    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716168    2.919579   18.171152    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581143    0.406958   18.919312    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363587    2.583185   18.909641    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847549    4.381245   10.105343    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670564    6.609166   10.105721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185089    8.427256   10.848030    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396139    6.264643   10.837345    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.823163    8.052536   11.549993    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073198    5.902345   11.571404    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558358    7.696790   12.462301    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725560    5.520771   12.462255    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293970    7.323451   13.267389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498143    5.105270   13.258874    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.929858    6.958352   14.093665    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197256    4.751625   14.088423    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.644724    6.571480   14.926894    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855791    4.378867   14.902999    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.399686    6.232997   15.739321    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189191    8.460193   15.725006    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123569    5.847034   16.543944    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880553    8.054145   16.563009    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815681    5.476848   17.460223    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560299    7.699274   17.470858    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468951    5.110521   18.184976    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.238839    7.369776   18.309459    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.122772    4.774138   18.932479    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.993060    6.962722   19.021892    ( 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 14:44:19  -139.085121  -2.02
iter:   2 14:45:15  -146.088567  -2.22  -2.39
iter:   3 14:46:17  -138.848740  -2.63  -1.86
iter:   4 14:47:24  -138.559604  -3.29  -2.55
iter:   5 14:48:30  -138.550195c -3.94  -2.96
iter:   6 14:49:37  -138.547464c -4.30  -3.02
iter:   7 14:50:43  -138.542696c -4.46  -3.08
iter:   8 14:51:50  -138.548600c -4.63  -3.24
iter:   9 14:52:56  -138.543104c -4.80  -3.19
iter:  10 14:54:03  -138.540178c -5.18  -3.37
iter:  11 14:55:13  -138.539381c -5.23  -3.54
iter:  12 14:56:33  -138.539175c -5.41  -3.68
iter:  13 14:57:53  -138.539133c -5.72  -3.78
iter:  14 14:59:12  -138.539889c -5.81  -3.87
iter:  15 15:00:32  -138.539271c -6.05  -3.71
iter:  16 15:01:51  -138.538911c -6.30  -3.86
iter:  17 15:03:11  -138.538805c -6.34  -4.09c
iter:  18 15:04:31  -138.538794c -6.72  -4.26c
iter:  19 15:05:51  -138.538784c -7.02  -4.32c
iter:  20 15:07:11  -138.538841c -6.86  -4.37c
iter:  21 15:08:30  -138.538898c -7.06  -4.39c
iter:  22 15:09:42  -138.538830c -7.18  -4.19c
iter:  23 15:10:55  -138.538846c -7.48c -4.59c

Converged after 23 iterations.

Dipole moment: (-154.830524, -0.216640, -0.059947) |e|*Ang

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

Kinetic:       -240.024382
Potential:      +31.791244
External:        +0.000000
XC:             +74.668603
Entropy (-ST):   -2.714924
Local:           -3.616849
--------------------------
Free energy:   -139.896308
Extrapolated:  -138.538846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41192    1.50901
  0   360     -0.40425    1.48004
  0   361     -0.37317    1.35194
  0   362     -0.36373    1.30994

  1   359     -0.34300    1.21349
  1   360     -0.32846    1.14314
  1   361     -0.31142    1.05886
  1   362     -0.29132    0.95844


Fermi level: -0.29964

No gap

Forces in eV/Ang:
  0 Pd    0.01085   -0.00127   -0.00031
  1 Pd   -0.01185   -0.02940   -0.03469
  2 Au   -0.01279    0.02956   -0.01323
  3 Pd    0.06206    0.04381   -0.00721
  4 Au   -0.02538   -0.03758   -0.04792
  5 Au    0.05947   -0.01811   -0.04157
  6 Pd   -0.03870    0.00218    0.08624
  7 Pd   -0.02026    0.00893    0.05318
  8 Pd   -0.00369    0.02626   -0.04598
  9 Pd   -0.06795    0.01631    0.04457
 10 Pd   -0.01304   -0.01501   -0.13142
 11 Au   -0.01354   -0.01641   -0.08639
 12 Pd   -0.00401   -0.02157    0.08934
 13 Pd   -0.01383   -0.04294    0.06011
 14 Pd    0.05151   -0.02440   -0.00990
 15 Pd    0.06658    0.00876   -0.04066
 16 Pd    0.00981    0.01435   -0.09538
 17 Pd    0.00302   -0.00039   -0.09634
 18 Pd    0.00304    0.02501   -0.01064
 19 Au   -0.00804    0.01070    0.01239
 20 Pd    0.01079   -0.04127    0.03049
 21 Pd   -0.00355   -0.01140   -0.02628
 22 Pd   -0.01470   -0.00441    0.01362
 23 Pd    0.00557    0.00004   -0.03193
 24 Pd    0.01052   -0.01258   -0.01614
 25 Pd    0.02901    0.00298   -0.00278
 26 Pd    0.00992   -0.02115    0.02804
 27 Pd   -0.05731   -0.05464    0.00240
 28 Pd    0.04856    0.01804    0.04411
 29 Pd   -0.01139   -0.02713    0.02910
 30 Pd   -0.00204    0.03022    0.06658
 31 Pd    0.03029   -0.02157    0.07343
 32 Pd   -0.05175    0.03754    0.04393
 33 Pd   -0.03052    0.04578   -0.01520
 34 Pd    0.03435    0.00688   -0.01887
 35 Pd   -0.04137    0.05153   -0.04872
 36 Au    0.04405    0.01155    0.07003
 37 Pd    0.01467    0.01755    0.09735
 38 Au    0.02698   -0.01390    0.02046
 39 Pd   -0.01930   -0.07096    0.04034
 40 Pd   -0.02189    0.00994   -0.01555
 41 Pd    0.01323   -0.01053   -0.05964
 42 Pd   -0.05572    0.01201    0.00034
 43 Pd    0.00358   -0.01189   -0.02358
 44 Pd    0.02295    0.02461   -0.02827
 45 Au    0.02656   -0.00308    0.01498
 46 Pd   -0.03897    0.04557    0.02532
 47 Au   -0.01174    0.00975   -0.01196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366881   -0.046107   10.079456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140508    2.136453   10.094250    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574136    4.039850   10.699300    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759757    1.824832   10.854229    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.306650    3.695851   11.475248    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465449    1.445015   11.444573    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960056    3.310162   12.497305    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159616    1.112914   12.490806    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686945    2.953754   13.272657    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880425    0.730033   13.280954    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400393    2.583199   14.090922    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.574608    0.385597   14.072420    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078130    2.200349   14.915023    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304053    0.022652   14.918483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770365    1.847289   15.734902    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581741    3.993957   15.724647    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513728    1.444374   16.528623    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306209    3.631954   16.521466    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173246    1.087963   17.433957    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989070    3.285299   17.536794    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903332    0.730586   18.180492    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717455    2.917045   18.165651    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577887    0.411389   18.911955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362263    2.585370   18.895387    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845277    4.377594   10.114745    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674707    6.611488   10.116639    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187743    8.423747   10.853912    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390594    6.259630   10.839426    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824477    8.055418   11.546745    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070356    5.903031   11.566969    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555247    7.702448   12.476122    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725758    5.520839   12.474633    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287626    7.326546   13.273434    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495485    5.106990   13.253172    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.931102    6.959950   14.090396    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192394    4.756598   14.078945    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649234    6.571478   14.938638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855980    4.379050   14.917532    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.404632    6.233145   15.744797    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186770    8.452857   15.731785    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.125610    5.847365   16.542555    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883480    8.050571   16.554174    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.813548    5.475919   17.469749    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561576    7.696116   17.477286    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470451    5.113344   18.179237    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.239052    7.373356   18.323297    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.110415    4.783045   18.925922    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.992249    6.963868   19.020548    ( 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 15:12:44  -138.667970  -2.54
iter:   2 15:13:54  -138.924500  -3.17  -2.72
iter:   3 15:15:09  -138.814060c -3.43  -2.46
iter:   4 15:16:23  -138.574226c -3.99  -2.53
iter:   5 15:17:33  -138.566505c -4.63  -3.11
iter:   6 15:18:47  -138.564160c -4.77  -3.25
iter:   7 15:20:01  -138.563332c -4.84  -3.38
iter:   8 15:21:14  -138.563514c -5.18  -3.55
iter:   9 15:22:28  -138.564046c -5.32  -3.65
iter:  10 15:23:42  -138.563346c -5.64  -3.60
iter:  11 15:24:56  -138.562414c -5.66  -3.69
iter:  12 15:26:11  -138.562351c -6.13  -3.99
iter:  13 15:27:25  -138.562205c -6.42  -4.04c
iter:  14 15:28:39  -138.562168c -6.47  -4.17c
iter:  15 15:29:53  -138.562104c -6.50  -4.33c
iter:  16 15:31:07  -138.562189c -6.88  -4.42c
iter:  17 15:32:21  -138.562113c -7.14  -4.22c
iter:  18 15:33:35  -138.562129c -7.44c -4.53c

Converged after 18 iterations.

Dipole moment: (-154.428792, 0.351254, -0.060086) |e|*Ang

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

Kinetic:       -239.737407
Potential:      +31.489302
External:        +0.000000
XC:             +74.638266
Entropy (-ST):   -2.708304
Local:           -3.598138
--------------------------
Free energy:   -139.916281
Extrapolated:  -138.562129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41510    1.50564
  0   360     -0.40791    1.47840
  0   361     -0.37617    1.34718
  0   362     -0.36624    1.30278

  1   359     -0.34706    1.21333
  1   360     -0.33171    1.13900
  1   361     -0.31439    1.05324
  1   362     -0.29695    0.96615


Fermi level: -0.30373

No gap

Forces in eV/Ang:
  0 Pd   -0.00759   -0.00449   -0.00219
  1 Pd   -0.00983   -0.00612   -0.01212
  2 Au   -0.01639    0.01234    0.01196
  3 Pd    0.01865    0.02593    0.01274
  4 Au    0.00555   -0.03963   -0.00688
  5 Au    0.04944   -0.00735   -0.01248
  6 Pd   -0.01967   -0.01097    0.02199
  7 Pd    0.01964   -0.00986    0.00875
  8 Pd   -0.02193    0.00100   -0.01298
  9 Pd   -0.04483    0.01677    0.02815
 10 Pd   -0.00869   -0.01071   -0.08211
 11 Au   -0.02706    0.01194   -0.03401
 12 Pd   -0.00732   -0.02171    0.06300
 13 Pd   -0.00943   -0.00213    0.04759
 14 Pd    0.03776   -0.02671   -0.00904
 15 Pd    0.04033    0.00343   -0.02850
 16 Pd   -0.00321    0.01250   -0.04547
 17 Pd   -0.00755    0.00385   -0.03868
 18 Pd   -0.00152    0.01029   -0.00832
 19 Au   -0.02477    0.00315   -0.01636
 20 Pd    0.00279   -0.00802    0.00376
 21 Pd    0.00616    0.00163   -0.03930
 22 Pd    0.01381   -0.01538   -0.00395
 23 Pd    0.00826   -0.00445   -0.02704
 24 Pd    0.00748   -0.00519   -0.00094
 25 Pd    0.01304    0.00953   -0.00366
 26 Pd    0.00785   -0.00892    0.05115
 27 Pd   -0.03291   -0.01727    0.01795
 28 Pd    0.03475    0.00213    0.04963
 29 Pd   -0.00295   -0.03165    0.05440
 30 Pd    0.02394    0.00291   -0.00002
 31 Pd    0.01436   -0.01577    0.03076
 32 Pd   -0.02540    0.03124    0.01147
 33 Pd   -0.01465    0.04494   -0.00247
 34 Pd    0.01686   -0.00108   -0.01242
 35 Pd   -0.02586    0.03298   -0.03159
 36 Au    0.02670   -0.00380    0.03524
 37 Pd    0.01636    0.00612    0.06368
 38 Au    0.01684   -0.02489    0.00953
 39 Pd    0.00633   -0.03380    0.04087
 40 Pd   -0.03025   -0.00160   -0.00141
 41 Pd    0.00174    0.02261   -0.02375
 42 Pd   -0.03573    0.00315   -0.01616
 43 Pd    0.00037    0.02126   -0.01382
 44 Pd   -0.00186    0.00533   -0.02449
 45 Au    0.00237    0.01518   -0.01200
 46 Pd   -0.00523    0.00623    0.02209
 47 Au   -0.00779    0.00904   -0.02026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372936   -0.050051   10.083517    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143088    2.129641   10.097110    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.571580    4.042114   10.694216    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763942    1.829996   10.859102    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.306281    3.689867   11.462325    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473348    1.443831   11.429932    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953639    3.309565   12.507089    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158610    1.114154   12.496652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685159    2.955765   13.266186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871293    0.733277   13.287337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398892    2.581799   14.068762    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.570046    0.388009   14.059862    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077738    2.197183   14.930142    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302160    0.020550   14.928984    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776036    1.843337   15.733373    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590095    3.993632   15.717731    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515177    1.444195   16.513567    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308297    3.631470   16.508596    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174070    1.089215   17.436205    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985981    3.285501   17.544636    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904097    0.726708   18.181328    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719339    2.916232   18.156816    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578686    0.412022   18.905994    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362520    2.586070   18.883259    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844371    4.374923   10.121440    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678171    6.614530   10.123198    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190414    8.420875   10.864773    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384307    6.255782   10.843627    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828838    8.056999   11.550938    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068421    5.899518   11.571632    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556926    7.705408   12.482731    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726985    5.519329   12.484627    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281596    7.331810   13.277381    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492767    5.113083   13.249355    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.933310    6.960686   14.086992    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186723    4.762750   14.069446    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.654719    6.570643   14.949055    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858045    4.379247   14.933492    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.409316    6.230139   15.749479    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186987    8.445535   15.741520    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.122889    5.846988   16.542475    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885070    8.052257   16.547082    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808845    5.475223   17.473265    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562496    7.697843   17.480081    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470098    5.115167   18.172602    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.238529    7.378253   18.329411    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.103172    4.787986   18.923959    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.990776    6.965619   19.016743    ( 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 15:35:23  -138.712599  -2.65
iter:   2 15:36:36  -138.886160  -3.13  -2.67
iter:   3 15:37:43  -138.995784c -3.37  -2.50
iter:   4 15:38:42  -138.582531  -3.86  -2.43
iter:   5 15:39:43  -138.576035  -4.68  -3.13
iter:   6 15:40:46  -138.574480c -4.84  -3.28
iter:   7 15:41:49  -138.573683c -5.09  -3.41
iter:   8 15:42:53  -138.573755c -5.17  -3.55
iter:   9 15:43:57  -138.573444c -5.69  -3.70
iter:  10 15:45:00  -138.574626c -5.63  -3.79
iter:  11 15:46:04  -138.573086c -5.80  -3.59
iter:  12 15:47:07  -138.572921c -6.16  -4.01c
iter:  13 15:48:11  -138.572828c -6.41  -4.15c
iter:  14 15:49:15  -138.572770c -6.53  -4.29c
iter:  15 15:50:18  -138.572762c -6.72  -4.38c
iter:  16 15:51:19  -138.572786c -7.19  -4.46c
iter:  17 15:52:14  -138.572796c -7.38  -4.45c
iter:  18 15:53:09  -138.572811c -7.46c -4.44c

Converged after 18 iterations.

Dipole moment: (-153.845964, 0.835843, -0.059188) |e|*Ang

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

Kinetic:       -239.024687
Potential:      +30.907972
External:        +0.000000
XC:             +74.487069
Entropy (-ST):   -2.703972
Local:           -3.591178
--------------------------
Free energy:   -139.924797
Extrapolated:  -138.572811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41728    1.50435
  0   360     -0.41118    1.48124
  0   361     -0.37769    1.34270
  0   362     -0.36794    1.29900

  1   359     -0.35036    1.21700
  1   360     -0.33371    1.13641
  1   361     -0.31679    1.05262
  1   362     -0.30044    0.97093


Fermi level: -0.30626

No gap

Forces in eV/Ang:
  0 Pd    0.00206   -0.00742   -0.02524
  1 Pd    0.00857   -0.00057   -0.01460
  2 Au    0.00162   -0.00625    0.01583
  3 Pd   -0.00670   -0.01521    0.00525
  4 Au    0.00396    0.00001    0.00309
  5 Au    0.00389    0.00196   -0.00415
  6 Pd    0.00832   -0.00439    0.01007
  7 Pd    0.03213   -0.02055   -0.00040
  8 Pd   -0.02518    0.00482    0.02673
  9 Pd   -0.00647    0.00677    0.02431
 10 Pd    0.00416    0.00713    0.00191
 11 Au    0.00134   -0.00211   -0.00079
 12 Pd   -0.00657   -0.00115   -0.01279
 13 Pd    0.00173    0.01399   -0.00938
 14 Pd   -0.00119   -0.00168   -0.00565
 15 Pd    0.00658   -0.01235   -0.03034
 16 Pd   -0.00317    0.02106    0.00404
 17 Pd   -0.02013   -0.00409    0.00226
 18 Pd   -0.00909    0.00815    0.00551
 19 Au   -0.01003   -0.00959   -0.01439
 20 Pd    0.00921    0.03738    0.00458
 21 Pd   -0.00250    0.00094   -0.02832
 22 Pd    0.01518   -0.00701   -0.00736
 23 Pd    0.00089    0.00069   -0.01575
 24 Pd   -0.00220    0.00683    0.00158
 25 Pd   -0.01338    0.00287   -0.01390
 26 Pd    0.01220   -0.00131    0.01877
 27 Pd    0.02166   -0.00815    0.00452
 28 Pd    0.00418   -0.00487    0.02761
 29 Pd    0.00176   -0.01467    0.03693
 30 Pd    0.00864   -0.00203   -0.00480
 31 Pd   -0.00224   -0.00926   -0.00452
 32 Pd    0.00397    0.01240    0.02320
 33 Pd   -0.00181    0.00813    0.01179
 34 Pd   -0.00435   -0.00546    0.01825
 35 Pd    0.00863   -0.01051    0.01176
 36 Au   -0.00218    0.01484   -0.00914
 37 Pd   -0.00757   -0.01233   -0.01175
 38 Au    0.00116   -0.00281   -0.02080
 39 Pd    0.01394   -0.00009   -0.00841
 40 Pd   -0.01032   -0.00480   -0.00722
 41 Pd   -0.00037    0.01164    0.00004
 42 Pd   -0.00847    0.00350   -0.01625
 43 Pd   -0.00828    0.01842   -0.00679
 44 Pd   -0.01643   -0.00636    0.00044
 45 Au   -0.01527    0.00221   -0.00123
 46 Pd    0.01138   -0.01496    0.01807
 47 Au    0.00239    0.00457   -0.00394

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.686    34.686   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.668   120.668   1.2% |
Hamiltonian:                                20.979     0.143   0.0% |
 Atomic:                                     1.741     0.580   0.0% |
  XC Correction:                             1.161     1.161   0.0% |
 Calculate atomic Hamiltonians:             13.122    13.122   0.1% |
 Communicate:                                0.099     0.099   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 5.775     5.775   0.1% |
LCAO initialization:                       117.001     0.328   0.0% |
 LCAO eigensolver:                           6.355     0.003   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.399     0.399   0.0% |
  Potential matrix:                          5.791     5.791   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             108.983   108.983   1.1% |
 Set positions (LCAO WFS):                   1.335     0.269   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.763     0.763   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.708     0.708   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                9888.148   290.814   2.8% ||
 Davidson:                                8299.301  1406.717  13.7% |----|
  Apply H:                                 924.355   908.171   8.9% |---|
   HMM T:                                   16.185    16.185   0.2% |
  Subspace diag:                          1484.487     0.040   0.0% |
   calc_h_matrix:                         1150.908   223.467   2.2% ||
    Apply H:                               927.441   910.829   8.9% |---|
     HMM T:                                 16.611    16.611   0.2% |
   diagonalize:                             28.696    28.696   0.3% |
   rotate_psi:                             304.843   304.843   3.0% ||
  calc. matrices:                         3184.886  1340.211  13.1% |----|
   Apply H:                               1844.675  1812.311  17.7% |------|
    HMM T:                                  32.363    32.363   0.3% |
  diagonalize:                             732.787   732.787   7.2% |--|
  rotate_psi:                              566.069   566.069   5.5% |-|
 Density:                                  848.147     0.008   0.0% |
  Atomic density matrices:                   2.519     2.519   0.0% |
  Mix:                                     327.612   327.612   3.2% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          517.882   517.874   5.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              421.941     2.740   0.0% |
  Atomic:                                   42.429    16.149   0.2% |
   XC Correction:                           26.280    26.280   0.3% |
  Calculate atomic Hamiltonians:           264.058   264.058   2.6% ||
  Communicate:                               0.111     0.111   0.0% |
  Poisson:                                   1.350     1.350   0.0% |
  XC 3D grid:                              111.253   111.253   1.1% |
 Orthonormalize:                            27.944     0.003   0.0% |
  calc_s_matrix:                             4.602     4.602   0.0% |
  inverse-cholesky:                          1.018     1.018   0.0% |
  projections:                              15.826    15.826   0.2% |
  rotate_psi_s:                              6.495     6.495   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      51.557    51.557   0.5% |
-------------------------------------------------------------------
Total:                                             10233.789 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 15:53:26 2023
