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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 16:36:02 2023
Arch:   x86_64
Pid:    48007
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: 222.73 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                 
                                        Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Au          
                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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 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 Au    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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:39:58  -173.656495
iter:   2 16:41:18  -161.995216  -1.29  -1.20
iter:   3 16:42:39  -154.781275  -1.61  -1.27
iter:   4 16:44:01  -150.038966  -0.61  -1.31
iter:   5 16:45:23  -145.453269  -1.36  -1.59
iter:   6 16:46:46  -137.859125  -1.98  -1.69
iter:   7 16:48:07  -135.721119  -2.32  -1.84
iter:   8 16:49:29  -134.881801  -2.28  -1.91
iter:   9 16:50:48  -134.662373  -2.59  -2.00
iter:  10 16:52:02  -134.353745  -2.64  -2.07
iter:  11 16:53:21  -134.315550c -3.10  -2.17
iter:  12 16:54:43  -134.001802  -2.77  -2.22
iter:  13 16:56:00  -133.881493  -3.14  -2.40
iter:  14 16:57:25  -133.886503c -3.68  -2.53
iter:  15 16:58:50  -133.843408c -3.91  -2.61
iter:  16 17:00:17  -133.846625c -3.90  -2.70
iter:  17 17:01:40  -133.818988c -3.70  -2.79
iter:  18 17:03:04  -133.810774c -4.62  -3.01
iter:  19 17:04:26  -133.810141c -5.16  -3.23
iter:  20 17:05:49  -133.809187c -4.97  -3.26
iter:  21 17:07:11  -133.810730c -5.26  -3.40
iter:  22 17:08:34  -133.809719c -5.46  -3.40
iter:  23 17:09:57  -133.808869c -6.04  -3.55
iter:  24 17:11:19  -133.808980c -5.67  -3.65
iter:  25 17:12:42  -133.808524c -5.89  -3.75
iter:  26 17:14:04  -133.808470c -6.29  -3.90
iter:  27 17:15:26  -133.808580c -6.58  -3.99
iter:  28 17:16:50  -133.808668c -6.50  -4.03c
iter:  29 17:18:11  -133.808343c -6.58  -3.96
iter:  30 17:19:33  -133.808404c -6.83  -4.15c
iter:  31 17:20:55  -133.808343c -7.18  -4.39c
iter:  32 17:22:18  -133.808347c -7.45c -4.47c

Converged after 32 iterations.

Dipole moment: (-156.777321, 0.458226, 0.061839) |e|*Ang

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

Kinetic:       -220.458078
Potential:      +23.953445
External:        +0.000000
XC:             +67.378064
Entropy (-ST):   -2.596586
Local:           -3.383484
--------------------------
Free energy:   -135.106640
Extrapolated:  -133.808347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45855    1.48867
  0   350     -0.43657    1.40062
  0   351     -0.41695    1.31519
  0   352     -0.38551    1.16753

  1   349     -0.39510    1.21369
  1   350     -0.38029    1.14202
  1   351     -0.36470    1.06494
  1   352     -0.34311    0.95714


Fermi level: -0.35169

No gap

Forces in eV/Ang:
  0 Pd    0.10005    0.14817    0.37678
  1 Pd   -0.00307   -0.12067    0.32247
  2 Pd   -0.02309   -0.24176    0.11593
  3 Pd    0.08705    0.15145   -0.13863
  4 Pd   -0.12483   -0.05894   -0.23390
  5 Pd    0.08922    0.23824   -0.23067
  6 Au   -0.12093    0.25870   -0.18804
  7 Pd   -0.29931    0.00828   -0.27915
  8 Pd    0.31568    0.12436    0.08687
  9 Au    0.05622   -0.02037   -0.02394
 10 Pd   -0.04732    0.18592   -0.18705
 11 Pd    0.00988    0.02873    0.10064
 12 Pd   -0.09221    0.34794    0.17064
 13 Au   -0.01095    0.02867   -0.48037
 14 Pd   -0.02656    0.26140    0.04234
 15 Pd   -0.08765    0.17087   -0.05739
 16 Au   -0.03831    0.44547   -0.00962
 17 Pd    0.21687    0.21548    0.23123
 18 Pd    0.26636    0.27374    0.47899
 19 Pd    0.05602   -0.03350   -0.04097
 20 Pd   -0.12388    0.04428   -0.02424
 21 Pd   -0.11326    0.26373   -0.07954
 22 Au   -0.23548   -0.01342    0.33205
 23 Pd   -0.13154    0.05853   -0.38718
 24 Pd    0.05659   -0.04368    0.27965
 25 Au   -0.06617   -0.11413   -0.19159
 26 Pd   -0.15866    0.05678   -0.10167
 27 Au    0.31661   -0.10360   -0.32476
 28 Au   -0.03178    0.00989   -0.64314
 29 Pd   -0.09239   -0.02015   -0.24701
 30 Pd   -0.01285    0.17250    0.10882
 31 Pd   -0.00988   -0.08221    0.13374
 32 Pd    0.03560   -0.25629   -0.06146
 33 Pd   -0.01060   -0.17160    0.22742
 34 Pd    0.14354   -0.28236    0.14871
 35 Pd   -0.08371    0.06153    0.20905
 36 Pd   -0.17763   -0.25557   -0.24524
 37 Pd    0.02968    0.08973    0.12215
 38 Pd    0.05410   -0.39527   -0.02178
 39 Au    0.14527   -0.09577    0.30065
 40 Pd    0.02481   -0.28133    0.28314
 41 Pd   -0.15788   -0.30517   -0.04051
 42 Pd   -0.10780   -0.17914    0.16677
 43 Au    0.20009   -0.49204    0.80575
 44 Pd    0.06786   -0.11936   -0.24622
 45 Pd    0.11707   -0.12861   -0.07791
 46 Pd    0.00388    0.16531   -0.51417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290891    0.014817   10.037678    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075765    2.186578   10.032247    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585797    4.006673   10.830980    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801625    1.847349   10.805523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268403    3.658514   11.615383    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494622    1.489588   11.615706    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961572    3.323838   12.439356    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148548    1.100150   12.430245    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722082    2.943962   13.286234    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900949    0.730845   13.275152    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378561    2.583678   14.078228    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589095    0.369314   14.106998    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066851    2.233439   14.933384    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279791    0.002867   14.868283    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790264    1.858344   15.739940    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579342    4.047936   15.729967    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481869    1.510310   16.554131    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302573    3.685956   16.578216    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205115    1.126697   17.422379    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979267    3.294618   17.370383    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882939    0.737310   18.191442    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679188    2.957899   18.185912    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564559    0.365099   19.046458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370139    2.570939   18.974535    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876917    4.392922   10.027965    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659828    6.584522    9.980841    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162613    8.433817   10.809220    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414954    6.219135   10.786911    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.868080    8.062687   11.574459    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066833    5.861038   11.614072    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562753    7.712508   12.469042    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767863    5.488391   12.471534    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284446    7.303187   13.271401    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484640    5.113012   13.300289    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988019    6.934140   14.111805    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170108    4.769884   14.117838    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648681    6.570378   14.891796    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874226    4.406263   14.928534    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388703    6.189968   15.733528    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.193006    8.418562   15.765772    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078553    5.834921   16.583407    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.855470    8.031181   16.551042    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758072    5.478699   17.391156    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584047    7.646054   17.455054    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492486    5.118235   18.169244    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292592    7.315956   18.186075    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974053    6.978907   18.961836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:24:22  -139.909690  -1.37
iter:   2 17:25:38  -150.832659  -1.58  -1.89
iter:   3 17:26:59  -136.060477  -1.94  -1.67
iter:   4 17:28:25  -134.446649  -2.74  -2.12
iter:   5 17:29:45  -134.297266  -3.15  -2.47
iter:   6 17:31:10  -134.212873c -3.18  -2.58
iter:   7 17:32:34  -134.192599c -3.47  -2.73
iter:   8 17:33:58  -134.203176c -4.07  -2.88
iter:   9 17:35:23  -134.187698c -4.40  -2.83
iter:  10 17:36:49  -134.180011c -4.66  -2.95
iter:  11 17:38:15  -134.173978c -4.62  -3.02
iter:  12 17:39:43  -134.172689c -4.63  -3.16
iter:  13 17:41:11  -134.173493c -5.02  -3.27
iter:  14 17:42:36  -134.174752c -5.16  -3.32
iter:  15 17:44:02  -134.175693c -5.22  -3.30
iter:  16 17:45:28  -134.172627c -5.42  -3.29
iter:  17 17:46:52  -134.171814c -5.49  -3.51
iter:  18 17:48:17  -134.171644c -5.84  -3.62
iter:  19 17:49:43  -134.171486c -6.00  -3.72
iter:  20 17:51:09  -134.171406c -5.65  -3.81
iter:  21 17:52:38  -134.171620c -6.12  -3.76
iter:  22 17:54:06  -134.171253c -6.32  -3.81
iter:  23 17:55:34  -134.171093c -6.75  -4.06c
iter:  24 17:57:02  -134.171104c -7.01  -4.14c
iter:  25 17:58:29  -134.171097c -7.11  -4.20c
iter:  26 17:59:56  -134.171069c -6.94  -4.27c
iter:  27 18:01:24  -134.171301c -6.96  -4.25c
iter:  28 18:02:52  -134.171155c -7.07  -4.11c
iter:  29 18:04:19  -134.171087c -7.29  -4.46c
iter:  30 18:05:46  -134.171109c -7.55c -4.62c

Converged after 30 iterations.

Dipole moment: (-159.672713, -0.829418, 0.054687) |e|*Ang

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

Kinetic:       -230.919252
Potential:      +32.944797
External:        +0.000000
XC:             +68.451630
Entropy (-ST):   -2.590427
Local:           -3.353070
--------------------------
Free energy:   -135.466322
Extrapolated:  -134.171109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46454    1.46858
  0   350     -0.44287    1.37986
  0   351     -0.42745    1.31202
  0   352     -0.39598    1.16394

  1   349     -0.40410    1.20319
  1   350     -0.39148    1.14196
  1   351     -0.37617    1.06627
  1   352     -0.34896    0.93046


Fermi level: -0.36289

No gap

Forces in eV/Ang:
  0 Pd   -0.01276   -0.00113    0.17066
  1 Pd    0.01966   -0.06724    0.12590
  2 Pd    0.02079   -0.00003    0.04458
  3 Pd    0.04113    0.04758   -0.01171
  4 Pd   -0.08324    0.05142   -0.15704
  5 Pd   -0.06283    0.05915   -0.15908
  6 Au   -0.06386    0.00163    0.17280
  7 Pd    0.01739    0.09279    0.02260
  8 Pd   -0.00402   -0.01716    0.03940
  9 Au   -0.02952    0.00418    0.00530
 10 Pd    0.06226    0.07973   -0.02145
 11 Pd   -0.08292   -0.01870    0.00948
 12 Pd   -0.05488    0.03894   -0.00652
 13 Au    0.05076   -0.02176    0.27371
 14 Pd   -0.02850    0.06201   -0.03758
 15 Pd   -0.03927    0.09072   -0.00620
 16 Au    0.12127   -0.16711   -0.00715
 17 Pd    0.14253    0.06725    0.14978
 18 Pd   -0.00658    0.01824    0.16120
 19 Pd    0.05629   -0.01913    0.08564
 20 Pd    0.00562    0.10843    0.04402
 21 Pd   -0.10109    0.10099    0.01821
 22 Au   -0.13539    0.08497    0.01897
 23 Pd   -0.13369    0.03762   -0.18087
 24 Pd    0.07207   -0.00326    0.10911
 25 Au    0.12210   -0.12021   -0.02401
 26 Pd   -0.02326    0.04338   -0.02707
 27 Au   -0.03172   -0.10088   -0.19143
 28 Au   -0.03686    0.03902   -0.31131
 29 Pd   -0.02541    0.06052   -0.12959
 30 Pd   -0.10413   -0.09266   -0.14319
 31 Pd    0.02270    0.06218   -0.02505
 32 Pd    0.07203   -0.10589   -0.00156
 33 Pd    0.04676    0.05229   -0.07003
 34 Pd   -0.00536   -0.05555   -0.07533
 35 Pd    0.01917    0.01578    0.01862
 36 Pd    0.04662    0.02994    0.06065
 37 Pd   -0.03196   -0.02936    0.01379
 38 Pd   -0.03395    0.03542   -0.02624
 39 Au   -0.11338   -0.00315   -0.06589
 40 Pd   -0.01889   -0.22014    0.16700
 41 Pd    0.22941   -0.03423   -0.01050
 42 Pd   -0.03407   -0.08247    0.11731
 43 Au    0.00536    0.06792    0.23253
 44 Pd    0.07146   -0.17489   -0.07646
 45 Pd    0.06693   -0.11672   -0.01084
 46 Pd   -0.01751    0.10078   -0.26699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291754    0.018256   10.067534    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078083    2.175485   10.055347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587769    4.000833   10.839202    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808730    1.856793   10.800753    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255264    3.663347   11.590634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489133    1.502534   11.590786    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950884    3.330282   12.455837    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143438    1.111638   12.426255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729214    2.944877   13.293124    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898715    0.730862   13.275219    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384991    2.597865   14.071103    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579247    0.367733   14.110581    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057949    2.246574   14.936711    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285702    0.000912   14.889981    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786156    1.872198   15.736391    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572449    4.063096   15.727827    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495696    1.500736   16.553030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325147    3.699338   16.602018    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210745    1.135524   17.453551    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987467    3.291482   17.379811    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880632    0.751569   18.196212    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664157    2.976550   18.186206    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542405    0.375111   19.056781    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350701    2.576928   18.943187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887050    4.391472   10.047988    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673083    6.567145    9.973295    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155954    8.440464   10.803473    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418739    6.204362   10.755785    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.862829    8.067673   11.521064    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061512    5.867914   11.592344    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549775    7.705401   12.454251    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770385    5.493970   12.471715    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294068    7.284120   13.269728    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490072    5.115230   13.297261    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990832    6.920566   14.106231    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170419    4.773288   14.125150    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650064    6.567850   14.893254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871055    4.404858   14.933160    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385880    6.184734   15.729810    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182721    8.415867   15.765014    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076854    5.801350   16.610558    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879565    8.019650   16.548786    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751325    5.464343   17.409452    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589530    7.642437   17.502792    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.502817    5.094079   18.153999    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.303560    7.298653   18.182875    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972017    6.995157   18.916946    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:07:54  -136.249839  -1.83
iter:   2 18:09:20  -138.107757  -2.05  -2.11
iter:   3 18:10:44  -136.610562  -2.33  -2.01
iter:   4 18:12:07  -134.374429  -3.10  -2.09
iter:   5 18:13:29  -134.333663  -3.44  -2.76
iter:   6 18:14:51  -134.303354c -4.09  -2.75
iter:   7 18:16:19  -134.289942c -4.11  -2.92
iter:   8 18:17:47  -134.288336c -4.23  -3.07
iter:   9 18:19:14  -134.288133c -4.67  -3.16
iter:  10 18:20:40  -134.286221c -5.08  -3.24
iter:  11 18:22:07  -134.283916c -4.91  -3.31
iter:  12 18:23:36  -134.284888c -5.21  -3.54
iter:  13 18:25:05  -134.284056c -5.64  -3.54
iter:  14 18:26:33  -134.283756c -5.81  -3.67
iter:  15 18:28:02  -134.284458c -5.87  -3.81
iter:  16 18:29:30  -134.283606c -5.81  -3.68
iter:  17 18:30:59  -134.283443c -6.29  -3.99
iter:  18 18:32:28  -134.283493c -6.69  -4.13c
iter:  19 18:33:56  -134.283370c -6.81  -4.19c
iter:  20 18:35:25  -134.283354c -6.78  -4.27c
iter:  21 18:36:54  -134.283380c -7.16  -4.40c
iter:  22 18:38:22  -134.283335c -7.28  -4.37c
iter:  23 18:39:52  -134.283334c -7.54c -4.48c

Converged after 23 iterations.

Dipole moment: (-159.214025, -0.852585, 0.048576) |e|*Ang

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

Kinetic:       -232.925544
Potential:      +34.468415
External:        +0.000000
XC:             +68.837258
Entropy (-ST):   -2.577884
Local:           -3.374521
--------------------------
Free energy:   -135.572276
Extrapolated:  -134.283334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47376    1.46505
  0   350     -0.44977    1.36598
  0   351     -0.43437    1.29749
  0   352     -0.40372    1.15232

  1   349     -0.41583    1.21085
  1   350     -0.39885    1.12844
  1   351     -0.38538    1.06177
  1   352     -0.35656    0.91789


Fermi level: -0.37302

No gap

Forces in eV/Ang:
  0 Pd   -0.03724   -0.04847    0.02269
  1 Pd    0.04029    0.01349    0.03180
  2 Pd    0.00226    0.04667   -0.00173
  3 Pd   -0.02378    0.01651    0.04772
  4 Pd    0.01208    0.04011   -0.08286
  5 Pd   -0.05900   -0.03888   -0.03645
  6 Au   -0.01040    0.01520    0.10965
  7 Pd   -0.01172   -0.01239    0.22139
  8 Pd   -0.05769   -0.01920    0.00361
  9 Au   -0.01199   -0.03786   -0.03416
 10 Pd    0.02991   -0.01574    0.04487
 11 Pd    0.01176   -0.03170   -0.08820
 12 Pd   -0.03797   -0.07168    0.04037
 13 Au   -0.02133   -0.03730    0.07820
 14 Pd    0.01073   -0.06036    0.00384
 15 Pd    0.03838   -0.06134    0.00365
 16 Au    0.00405   -0.06498   -0.07110
 17 Pd    0.02704   -0.05451    0.02810
 18 Pd    0.00501   -0.05431    0.07097
 19 Pd    0.02544   -0.05796    0.10455
 20 Pd    0.01157    0.05927   -0.03638
 21 Pd   -0.02630   -0.03743   -0.00141
 22 Au   -0.07735    0.12619   -0.02375
 23 Pd   -0.10539    0.00984   -0.00656
 24 Pd    0.02539   -0.01342    0.06181
 25 Au    0.10383   -0.08604   -0.04563
 26 Pd    0.00306   -0.00818    0.01661
 27 Au   -0.02764   -0.00728   -0.11176
 28 Au   -0.02485    0.04074   -0.14691
 29 Pd    0.01087    0.02476   -0.07713
 30 Pd   -0.02145    0.00215    0.02956
 31 Pd   -0.01151    0.05228   -0.01655
 32 Pd   -0.03595    0.03170   -0.05677
 33 Pd    0.02606    0.08304   -0.10533
 34 Pd   -0.03012    0.03758   -0.05555
 35 Pd    0.01547    0.01303   -0.03124
 36 Pd    0.07100    0.08005    0.08389
 37 Pd   -0.01366    0.01138    0.00705
 38 Pd   -0.03331    0.09677    0.01772
 39 Au    0.06969   -0.01595   -0.01129
 40 Pd    0.00135   -0.00674   -0.00165
 41 Pd    0.07540    0.03502   -0.08956
 42 Pd    0.04430    0.01775    0.05727
 43 Au    0.00228    0.03250    0.13628
 44 Pd    0.01999   -0.03162   -0.01250
 45 Pd    0.01665   -0.07009   -0.01376
 46 Pd   -0.02491    0.05655   -0.07016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288003    0.014225   10.082988    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084128    2.172872   10.069519    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588418    4.003000   10.842509    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808471    1.863252   10.804391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251826    3.669547   11.570012    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480509    1.503445   11.576368    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945184    3.336752   12.473474    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137422    1.113403   12.452011    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726677    2.943798   13.296473    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897013    0.725591   13.270423    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390405    2.601722   14.073195    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578055    0.363307   14.100796    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049357    2.244229   14.944777    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284454   -0.004374   14.902031    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786136    1.870723   15.736291    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574721    4.060976   15.727127    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499884    1.493642   16.543084    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337486    3.698057   16.614997    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215687    1.133518   17.476870    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993817    3.282469   17.396164    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880287    0.764102   18.192483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655137    2.979568   18.185317    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523262    0.394807   19.059884    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329616    2.580568   18.929357    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893962    4.388819   10.064865    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690205    6.549426    9.963088    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152858    8.441863   10.803022    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.419265    6.198064   10.728536    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.857655    8.074683   11.479476    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060507    5.873035   11.573241    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542996    7.705326   12.454983    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769479    5.501789   12.470871    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292402    7.280286   13.261024    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495042    5.125311   13.284508    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989032    6.918862   14.098632    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171757    4.776634   14.125156    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658229    6.575319   14.902499    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868594    4.406862   14.936659    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381128    6.192276   15.730888    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.190505    8.411999   15.766252    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076786    5.787896   16.621037    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895125    8.017972   16.535724    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754234    5.460773   17.424102    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.593409    7.640878   17.542916    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509174    5.081630   18.145453    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310140    7.282950   18.179329    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968123    7.009100   18.889395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:42:06  -134.985154  -2.24
iter:   2 18:43:35  -138.279200  -2.32  -2.32
iter:   3 18:45:02  -134.897979  -2.64  -2.00
iter:   4 18:46:31  -134.361040  -3.42  -2.44
iter:   5 18:47:59  -134.349661  -3.88  -3.01
iter:   6 18:49:27  -134.337532c -4.35  -2.98
iter:   7 18:50:57  -134.334166c -4.67  -3.21
iter:   8 18:52:26  -134.333080c -4.84  -3.31
iter:   9 18:53:55  -134.332945c -5.15  -3.42
iter:  10 18:55:22  -134.334115c -5.25  -3.53
iter:  11 18:56:49  -134.331915c -5.51  -3.49
iter:  12 18:58:17  -134.332173c -5.58  -3.73
iter:  13 18:59:45  -134.331790c -6.18  -3.76
iter:  14 19:01:12  -134.331764c -6.33  -3.90
iter:  15 19:02:39  -134.331715c -6.24  -3.97
iter:  16 19:04:07  -134.331575c -6.33  -4.08c
iter:  17 19:05:36  -134.331519c -6.83  -4.24c
iter:  18 19:07:04  -134.331542c -7.20  -4.36c
iter:  19 19:08:30  -134.331505c -7.18  -4.43c
iter:  20 19:09:56  -134.331529c -7.28  -4.51c
iter:  21 19:11:23  -134.331544c -7.56c -4.66c

Converged after 21 iterations.

Dipole moment: (-158.732618, -0.316040, 0.045315) |e|*Ang

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

Kinetic:       -234.194320
Potential:      +35.427215
External:        +0.000000
XC:             +69.077031
Entropy (-ST):   -2.566339
Local:           -3.358301
--------------------------
Free energy:   -135.614714
Extrapolated:  -134.331544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48303    1.46697
  0   350     -0.45772    1.36241
  0   351     -0.44054    1.28561
  0   352     -0.40982    1.13927

  1   349     -0.42578    1.21647
  1   350     -0.40585    1.11972
  1   351     -0.39291    1.05558
  1   352     -0.36406    0.91162


Fermi level: -0.38179

No gap

Forces in eV/Ang:
  0 Pd   -0.01028   -0.01879    0.00446
  1 Pd    0.01608    0.01582    0.05019
  2 Pd    0.00340    0.00832   -0.01392
  3 Pd   -0.04805    0.01186    0.04420
  4 Pd    0.04591   -0.02340   -0.00694
  5 Pd   -0.00285   -0.03021    0.03263
  6 Au   -0.00934   -0.00806    0.04333
  7 Pd   -0.01560   -0.00407    0.09202
  8 Pd   -0.02974    0.00957    0.00184
  9 Au    0.00330   -0.02334   -0.01020
 10 Pd   -0.02610    0.00535   -0.00331
 11 Pd    0.01231   -0.01141   -0.11050
 12 Pd    0.02502   -0.07882    0.08104
 13 Au    0.00029   -0.03967    0.07606
 14 Pd    0.01225   -0.06545   -0.03185
 15 Pd    0.04135   -0.04274   -0.03501
 16 Au   -0.01419   -0.04302   -0.03428
 17 Pd   -0.01932   -0.06087   -0.03514
 18 Pd   -0.02743   -0.08673    0.01734
 19 Pd   -0.01209   -0.00729    0.05678
 20 Pd   -0.00131   -0.01418   -0.02632
 21 Pd    0.01427   -0.04982   -0.00633
 22 Au   -0.03068    0.07669   -0.04304
 23 Pd   -0.05397   -0.02403    0.06518
 24 Pd   -0.00759   -0.01226    0.01293
 25 Au    0.03181   -0.01960   -0.03121
 26 Pd   -0.02947   -0.01087    0.00726
 27 Au    0.02433    0.04161   -0.05640
 28 Au    0.03873   -0.02609   -0.07154
 29 Pd    0.01179    0.01085   -0.02931
 30 Pd   -0.01759    0.00945    0.02218
 31 Pd   -0.01311    0.06621    0.01834
 32 Pd   -0.04733    0.05406   -0.04705
 33 Pd   -0.00152    0.02736   -0.03697
 34 Pd   -0.00361    0.04270   -0.06324
 35 Pd   -0.02586    0.02397   -0.02271
 36 Pd    0.02890    0.00210    0.04761
 37 Pd    0.02322    0.02349    0.04976
 38 Pd    0.00134    0.03505    0.00074
 39 Au    0.04936   -0.01673   -0.01705
 40 Pd    0.02907    0.03680   -0.08686
 41 Pd    0.03289    0.04168   -0.05674
 42 Pd    0.05197    0.04992   -0.00482
 43 Au   -0.02802    0.05080    0.08524
 44 Pd   -0.01160    0.03903    0.02165
 45 Pd   -0.00889   -0.01792    0.00848
 46 Pd   -0.00124    0.05296    0.02997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285491    0.010815   10.094184    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088986    2.172471   10.086012    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589380    4.003636   10.843024    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802406    1.868982   10.811287    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255327    3.668794   11.557662    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476462    1.501624   11.572102    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939993    3.339335   12.488074    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131564    1.115056   12.473661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723062    2.945256   13.299101    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896717    0.720198   13.267158    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389224    2.606306   14.072012    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578106    0.359881   14.081575    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048588    2.234276   14.960583    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284863   -0.012375   14.919609    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787318    1.862977   15.731099    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580527    4.056371   15.721222    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501108    1.484377   16.534271    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342641    3.690894   16.618222    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214741    1.121731   17.493189    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995541    3.277674   17.411658    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879362    0.768528   18.187852    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651701    2.976428   18.183919    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.508254    0.414601   19.056767    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311064    2.579247   18.928896    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896829    4.385747   10.076223    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702726    6.537525    9.953319    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146065    8.441802   10.802906    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.424335    6.199730   10.705355    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.860793    8.073994   11.445100    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060951    5.877389   11.558485    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536115    7.706102   12.456718    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767533    5.515036   12.473639    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286184    7.283729   13.250547    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497314    5.132882   13.274570    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988580    6.922078   14.086059    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168224    4.782016   14.123275    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665221    6.577337   14.912523    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870810    4.411083   14.946253    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379372    6.198538   15.730807    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.199509    8.407535   15.764722    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080918    5.783259   16.616248    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908572    8.021281   16.522225    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761824    5.464532   17.431522    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.591827    7.646278   17.578392    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511302    5.079377   18.142954    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312952    7.271990   18.178712    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.966283    7.024602   18.876628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:13:33  -134.597928  -2.41
iter:   2 19:15:01  -134.809250  -2.88  -2.55
iter:   3 19:16:25  -134.817575c -3.20  -2.46
iter:   4 19:17:42  -134.373154  -3.71  -2.42
iter:   5 19:19:12  -134.363355  -4.48  -3.07
iter:   6 19:20:39  -134.359813c -4.45  -3.20
iter:   7 19:22:05  -134.359136c -4.87  -3.33
iter:   8 19:23:33  -134.358349c -5.18  -3.44
iter:   9 19:25:00  -134.358077c -5.31  -3.53
iter:  10 19:26:27  -134.361658c -5.33  -3.71
iter:  11 19:27:54  -134.357862c -5.60  -3.40
iter:  12 19:29:21  -134.357687c -6.20  -3.90
iter:  13 19:30:49  -134.357678c -6.33  -3.98
iter:  14 19:32:18  -134.357468c -6.05  -4.06c
iter:  15 19:33:46  -134.357478c -6.61  -4.37c
iter:  16 19:35:14  -134.357472c -6.97  -4.44c
iter:  17 19:36:43  -134.357488c -7.22  -4.36c
iter:  18 19:38:12  -134.357479c -7.39  -4.44c
iter:  19 19:39:41  -134.357510c -7.34  -4.58c
iter:  20 19:41:05  -134.357514c -7.57c -4.72c

Converged after 20 iterations.

Dipole moment: (-158.372821, 0.189806, 0.044476) |e|*Ang

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

Kinetic:       -235.338754
Potential:      +36.344956
External:        +0.000000
XC:             +69.263815
Entropy (-ST):   -2.558735
Local:           -3.348163
--------------------------
Free energy:   -135.636881
Extrapolated:  -134.357514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48990    1.46676
  0   350     -0.46610    1.36872
  0   351     -0.44615    1.27956
  0   352     -0.41481    1.12973

  1   349     -0.43229    1.21450
  1   350     -0.41163    1.11409
  1   351     -0.39835    1.04813
  1   352     -0.37040    0.90867


Fermi level: -0.38871

No gap

Forces in eV/Ang:
  0 Pd   -0.00202    0.02058   -0.00837
  1 Pd   -0.01174    0.00574    0.02618
  2 Pd    0.01483   -0.00807    0.00147
  3 Pd   -0.02125   -0.01617    0.03729
  4 Pd    0.01651   -0.00982    0.03301
  5 Pd    0.01615    0.00145    0.04227
  6 Au    0.01040    0.01425    0.04932
  7 Pd   -0.01457   -0.00842    0.01767
  8 Pd   -0.02374    0.03884   -0.01567
  9 Au    0.00510   -0.00382   -0.02795
 10 Pd   -0.01433   -0.00878   -0.01138
 11 Pd    0.03097    0.00347   -0.06120
 12 Pd    0.03258   -0.01464    0.05140
 13 Au   -0.00750   -0.01397    0.01955
 14 Pd    0.01922   -0.01144   -0.02248
 15 Pd    0.03012   -0.01998   -0.00531
 16 Au   -0.01032    0.01625   -0.00933
 17 Pd   -0.04520   -0.03620   -0.03229
 18 Pd   -0.03938   -0.04712   -0.00006
 19 Pd   -0.02626    0.02749    0.00960
 20 Pd   -0.03154   -0.03777   -0.02301
 21 Pd    0.01562    0.00721   -0.04534
 22 Au   -0.00058    0.00901   -0.01346
 23 Pd    0.01199   -0.02145    0.05282
 24 Pd   -0.02251    0.00247   -0.00325
 25 Au   -0.00493    0.00594   -0.02287
 26 Pd    0.00044    0.00394    0.00195
 27 Au    0.03243    0.00031   -0.00298
 28 Au    0.01592   -0.01580   -0.03379
 29 Pd    0.00459   -0.01234    0.01081
 30 Pd    0.01932    0.00498    0.01888
 31 Pd   -0.00715    0.00035    0.01451
 32 Pd   -0.03934    0.03741   -0.01583
 33 Pd   -0.01384   -0.00401   -0.01410
 34 Pd    0.00824    0.01646   -0.04127
 35 Pd   -0.01190   -0.00309   -0.01267
 36 Pd    0.00052   -0.02730    0.00674
 37 Pd    0.01496   -0.00166    0.03212
 38 Pd    0.01740   -0.02657    0.01273
 39 Au    0.01545   -0.03996   -0.00386
 40 Pd    0.03332    0.04811   -0.07443
 41 Pd   -0.01289    0.00785   -0.01856
 42 Pd    0.02724    0.03306   -0.02120
 43 Au   -0.02234    0.02313    0.04338
 44 Pd   -0.01493    0.04373    0.01327
 45 Pd   -0.01486    0.00178    0.00808
 46 Pd    0.01804    0.01569    0.03939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284135    0.012269   10.097030    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089089    2.172800   10.094309    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591742    4.003246   10.843684    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798367    1.868592   10.818194    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257723    3.668271   11.557197    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476552    1.501450   11.575123    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939691    3.342106   12.500374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128287    1.114769   12.483533    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718434    2.950413   13.297895    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896973    0.718102   13.262292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387949    2.606475   14.070658    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581832    0.359089   14.068422    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051813    2.229769   14.971198    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284001   -0.016510   14.928657    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790064    1.859632   15.726853    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585936    4.052652   15.719335    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500915    1.482747   16.530203    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339132    3.684435   16.616150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209401    1.112561   17.498829    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993165    3.279432   17.418125    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875094    0.766011   18.183644    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651936    2.977120   18.177628    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.502994    0.422150   19.054294    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.306454    2.576556   18.934279    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895299    4.385240   10.079850    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.706910    6.533791    9.947405    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.144596    8.442553   10.803138    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.429188    6.199185   10.697212    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.862894    8.072625   11.429070    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061581    5.877388   11.554848    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536267    7.706333   12.458996    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766190    5.518863   12.475762    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279714    7.288982   13.245506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496623    5.135347   13.268773    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989186    6.924923   14.076741    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166265    4.782987   14.120983    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667962    6.575335   14.916956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872829    4.411669   14.952708    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380653    6.197685   15.732554    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.203570    8.400990   15.763378    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086095    5.786943   16.606662    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912219    8.023099   16.515692    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767310    5.469270   17.431911    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.588677    7.651209   17.595251    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510569    5.082988   18.143382    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312301    7.268132   18.179362    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.967858    7.031397   18.876169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:43:11  -134.409387  -2.95
iter:   2 19:44:43  -134.808493  -3.43  -2.93
iter:   3 19:46:11  -134.381626  -3.76  -2.41
iter:   4 19:47:41  -134.368844  -4.73  -3.11
iter:   5 19:49:13  -134.367895c -4.99  -3.41
iter:   6 19:50:43  -134.367063c -5.27  -3.49
iter:   7 19:52:13  -134.366578c -5.34  -3.60
iter:   8 19:53:43  -134.366527c -5.62  -3.75
iter:   9 19:55:12  -134.367147c -5.73  -3.85
iter:  10 19:56:41  -134.366440c -6.09  -3.78
iter:  11 19:58:10  -134.366417c -6.26  -3.98
iter:  12 19:59:39  -134.366421c -6.60  -4.20c
iter:  13 20:01:06  -134.366362c -6.89  -4.28c
iter:  14 20:02:35  -134.366335c -6.86  -4.35c
iter:  15 20:04:04  -134.366333c -6.91  -4.52c
iter:  16 20:05:33  -134.366276c -7.36  -4.50c
iter:  17 20:07:01  -134.366287c -7.72c -4.61c

Converged after 17 iterations.

Dipole moment: (-158.428507, 0.237463, 0.045370) |e|*Ang

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

Kinetic:       -235.454454
Potential:      +36.410670
External:        +0.000000
XC:             +69.301363
Entropy (-ST):   -2.557096
Local:           -3.345319
--------------------------
Free energy:   -135.644835
Extrapolated:  -134.366287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49168    1.46751
  0   350     -0.46933    1.37576
  0   351     -0.44812    1.28125
  0   352     -0.41586    1.12709

  1   349     -0.43309    1.21070
  1   350     -0.41269    1.11146
  1   351     -0.39968    1.04685
  1   352     -0.37264    0.91189


Fermi level: -0.39031

No gap

Forces in eV/Ang:
  0 Pd    0.00333    0.01568   -0.00033
  1 Pd   -0.01297    0.01061    0.02936
  2 Pd    0.00260   -0.00705   -0.00253
  3 Pd   -0.00334    0.00394    0.01556
  4 Pd    0.00780   -0.00351    0.03609
  5 Pd    0.01045    0.01149    0.02500
  6 Au    0.00177    0.00022    0.00438
  7 Pd    0.00104    0.00159   -0.00517
  8 Pd    0.00230    0.02183   -0.00212
  9 Au    0.00822   -0.00165    0.00546
 10 Pd   -0.00370   -0.00490   -0.01221
 11 Pd    0.00614    0.00845   -0.01848
 12 Pd    0.01885   -0.00825    0.02765
 13 Au    0.00191   -0.00787    0.00019
 14 Pd    0.00418   -0.00533   -0.01906
 15 Pd    0.01094    0.00776   -0.01042
 16 Au   -0.01528    0.01733    0.01310
 17 Pd   -0.01859    0.00183   -0.01315
 18 Pd   -0.02046   -0.01042   -0.00477
 19 Pd   -0.02432    0.02005   -0.00676
 20 Pd   -0.02218   -0.01716   -0.02614
 21 Pd    0.00658    0.01244   -0.04181
 22 Au   -0.00504   -0.00308    0.00139
 23 Pd    0.01552   -0.01014    0.01790
 24 Pd   -0.01657   -0.00382    0.00993
 25 Au   -0.00055    0.00469   -0.00047
 26 Pd   -0.00322   -0.00352   -0.00685
 27 Au    0.01401   -0.00060    0.00800
 28 Au    0.01517   -0.01602   -0.01412
 29 Pd   -0.00283   -0.00672    0.02148
 30 Pd    0.01729   -0.01111   -0.00985
 31 Pd    0.00709   -0.00393   -0.00826
 32 Pd   -0.01305    0.00111    0.00223
 33 Pd   -0.00380   -0.00944    0.00719
 34 Pd    0.00997    0.00303   -0.03067
 35 Pd   -0.01404    0.00454    0.00492
 36 Pd   -0.00353   -0.02291   -0.00960
 37 Pd    0.01411    0.00126    0.02354
 38 Pd    0.00817   -0.03325    0.00331
 39 Au   -0.00615   -0.01392   -0.01708
 40 Pd    0.01426    0.01997   -0.03616
 41 Pd   -0.01364    0.00255   -0.00555
 42 Pd    0.00259    0.02066   -0.01807
 43 Au   -0.01365    0.00250    0.01669
 44 Pd   -0.00455    0.01474    0.00929
 45 Pd   -0.00261    0.00122    0.00333
 46 Pd    0.01688   -0.00335    0.01285

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.525    39.525   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    166.471   166.471   1.3% ||
Hamiltonian:                                23.700     0.138   0.0% |
 Atomic:                                     2.928     2.019   0.0% |
  XC Correction:                             0.909     0.909   0.0% |
 Calculate atomic Hamiltonians:             14.748    14.748   0.1% |
 Communicate:                                0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 5.763     5.763   0.0% |
LCAO initialization:                       140.464     0.409   0.0% |
 LCAO eigensolver:                           7.821     0.003   0.0% |
  Calculate projections:                     0.091     0.091   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.794     0.794   0.0% |
  Potential matrix:                          6.812     6.812   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                             130.695   130.695   1.0% |
 Set positions (LCAO WFS):                   1.539     0.378   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.821     0.821   0.0% |
  ST tci:                                    0.270     0.270   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.848     0.848   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               12267.157   528.835   4.2% |-|
 Davidson:                               10147.400  1886.542  14.9% |-----|
  Apply H:                                1043.798  1020.520   8.0% |--|
   HMM T:                                   23.278    23.278   0.2% |
  Subspace diag:                          1737.394     0.053   0.0% |
   calc_h_matrix:                         1299.345   286.438   2.3% ||
    Apply H:                              1012.907   988.894   7.8% |--|
     HMM T:                                 24.013    24.013   0.2% |
   diagonalize:                             28.288    28.288   0.2% |
   rotate_psi:                             409.707   409.707   3.2% ||
  calc. matrices:                         3608.104  1587.149  12.5% |----|
   Apply H:                               2020.955  1975.464  15.6% |-----|
    HMM T:                                  45.491    45.491   0.4% |
  diagonalize:                            1208.446  1208.446   9.5% |---|
  rotate_psi:                              663.116   663.116   5.2% |-|
 Density:                                  999.118     0.012   0.0% |
  Atomic density matrices:                   2.347     2.347   0.0% |
  Mix:                                     430.562   430.562   3.4% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          566.066   566.055   4.5% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              558.914     3.495   0.0% |
  Atomic:                                   82.767    62.172   0.5% |
   XC Correction:                           20.595    20.595   0.2% |
  Calculate atomic Hamiltonians:           336.736   336.736   2.7% ||
  Communicate:                               1.353     1.353   0.0% |
  Poisson:                                   1.652     1.652   0.0% |
  XC 3D grid:                              132.911   132.911   1.0% |
 Orthonormalize:                            32.890     0.004   0.0% |
  calc_s_matrix:                             5.255     5.255   0.0% |
  inverse-cholesky:                          0.449     0.449   0.0% |
  projections:                              18.679    18.679   0.1% |
  rotate_psi_s:                              8.503     8.503   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.918    50.918   0.4% |
-------------------------------------------------------------------
Total:                                             12689.142 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 20:07:31 2023
