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

User:   lacmarco@node040.cluster
Date:   Wed Mar 22 23:39:36 2023
Arch:   x86_64
Pid:    75657
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: -10760468.648328

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: 222.44 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Au      Au     Au                   
        Au             Pd             Pd          
                PAu    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 Au     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 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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 23:43:22  -175.714981
iter:   2 23:44:42  -169.112866  -1.32  -1.21
iter:   3 23:46:03  -180.113000  -1.48  -1.25
iter:   4 23:47:15  -157.505484  -1.44  -1.21
iter:   5 23:48:28  -148.214886  -0.65  -1.33
iter:   6 23:49:51  -142.503959  -1.70  -1.68
iter:   7 23:51:11  -139.412701  -2.14  -1.80
iter:   8 23:52:30  -139.487745  -1.91  -1.84
iter:   9 23:53:50  -138.024224  -2.51  -1.90
iter:  10 23:55:09  -136.906472  -2.54  -1.94
iter:  11 23:56:20  -136.794133  -2.51  -2.05
iter:  12 23:57:34  -136.550875c -3.01  -2.18
iter:  13 23:58:48  -136.459683c -3.29  -2.30
iter:  14 00:00:02  -136.718471c -3.02  -2.41
iter:  15 00:01:17  -136.343749  -3.53  -2.35
iter:  16 00:02:31  -136.239111  -3.46  -2.55
iter:  17 00:03:46  -136.223836c -3.98  -2.86
iter:  18 00:05:01  -136.215940c -4.09  -2.94
iter:  19 00:06:15  -136.211266c -4.41  -3.01
iter:  20 00:07:29  -136.214385c -4.82  -3.07
iter:  21 00:08:44  -136.220359c -4.89  -3.10
iter:  22 00:09:58  -136.210226c -5.01  -3.02
iter:  23 00:11:13  -136.210845c -5.00  -3.25
iter:  24 00:12:28  -136.210676c -5.41  -3.40
iter:  25 00:13:42  -136.210727c -5.27  -3.53
iter:  26 00:14:56  -136.209986c -5.81  -3.71
iter:  27 00:16:10  -136.210488c -5.99  -3.91
iter:  28 00:17:25  -136.209456c -5.80  -3.83
iter:  29 00:18:40  -136.209323c -6.36  -3.90
iter:  30 00:19:55  -136.209346c -7.08  -4.37c
iter:  31 00:21:09  -136.209365c -7.25  -4.47c
iter:  32 00:22:24  -136.209393c -7.65c -4.57c

Converged after 32 iterations.

Dipole moment: (-158.421037, -1.379280, -0.050331) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -215.875197
Potential:      +20.866849
External:        +0.000000
XC:             +63.302717
Entropy (-ST):   -2.501142
Local:           -3.253191
--------------------------
Free energy:   -137.459964
Extrapolated:  -136.209393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38171    1.57652
  0   355     -0.36091    1.50295
  0   356     -0.34565    1.44379
  0   357     -0.33276    1.39057

  1   354     -0.30900    1.28549
  1   355     -0.30691    1.27588
  1   356     -0.28750    1.18404
  1   357     -0.26846    1.09074


Fermi level: -0.25026

No gap

Forces in eV/Ang:
  0 Pd    0.11356   -0.00363    0.29264
  1 Pd    0.02733   -0.12981    0.29721
  2 Pd   -0.03687   -0.01265   -0.04701
  3 Pd   -0.01541    0.02283   -0.16188
  4 Pd   -0.09428   -0.02663   -0.43026
  5 Au    0.05620    0.12842   -0.83137
  6 Au   -0.12748   -0.06794   -0.33295
  7 Pd   -0.18664    0.07600   -0.13683
  8 Pd    0.20759    0.17941    0.20423
  9 Au   -0.08106    0.21560   -0.07124
 10 Pd   -0.00202   -0.00406    0.10531
 11 Au    0.30119    0.06078    0.34725
 12 Pd   -0.00674   -0.20218    0.16257
 13 Pd    0.03633    0.05364    0.09988
 14 Pd   -0.09475    0.19809    0.28661
 15 Pd   -0.21861    0.07733   -0.02862
 16 Pd   -0.03421   -0.12147    0.24347
 17 Au   -0.13323   -0.27200    0.11027
 18 Pd    0.06406   -0.22855    0.25862
 19 Pd    0.32090   -0.13784    0.24844
 20 Pd    0.04589   -0.03436   -0.16644
 21 Pd    0.03951   -0.02201   -0.14724
 22 Pd   -0.04865    0.06496   -0.48507
 23 Pd   -0.15955   -0.10138   -0.27430
 24 Pd    0.09869   -0.06778    0.18267
 25 Pd    0.02269   -0.02365    0.26843
 26 Pd    0.03975    0.10998   -0.19438
 27 Au    0.03483   -0.14160   -0.58670
 28 Pd   -0.08009   -0.02497   -0.69955
 29 Pd   -0.02132    0.06698   -0.72281
 30 Pd   -0.08175    0.05023   -0.07276
 31 Au    0.23080    0.08275   -0.26715
 32 Au   -0.33690    0.14839    0.10496
 33 Pd   -0.16612   -0.22100    0.20858
 34 Au    0.17660   -0.10894    0.31433
 35 Au   -0.16218   -0.20917    0.06412
 36 Pd    0.24554   -0.14314    0.22943
 37 Pd    0.25972   -0.16152    0.35731
 38 Pd   -0.29586    0.22931    0.19562
 39 Pd   -0.17644    0.13984    0.43810
 40 Pd    0.27058    0.17522    0.24639
 41 Pd    0.07081   -0.02289    0.42405
 42 Pd    0.07866   -0.01713    0.22146
 43 Pd    0.04017   -0.01867    0.23830
 44 Pd   -0.26240    0.07911   -0.05250
 45 Pd   -0.04239    0.15480   -0.15289
 46 Au    0.06659    0.10675    0.22302
 47 Pd    0.01910    0.10451   -0.41995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292242   -0.000363   10.029264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078805    2.185664   10.029721    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584420    4.029584   10.814686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791380    1.834487   10.803199    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271458    3.661746   11.595747    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491320    1.478605   11.555637    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960917    3.291173   12.424865    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159815    1.106923   12.444477    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711273    2.949468   13.297969    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887221    0.754442   13.270422    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383091    2.564680   14.107464    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618226    0.372518   14.131658    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075398    2.178427   14.932576    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284519    0.005364   14.926308    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783446    1.852013   15.764367    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566246    4.038582   15.732844    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482279    1.453617   16.579440    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.267563    3.637209   16.566120    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184885    1.076467   17.400342    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005755    3.284183   17.399324    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899916    0.729446   18.177223    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694465    2.929326   18.179142    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583242    0.372937   18.964746    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367337    2.554947   18.985823    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881128    4.390512   10.018267    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668713    6.593570   10.026843    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182454    8.439137   10.799949    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.386776    6.215334   10.760717    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863249    8.059201   11.568819    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073940    5.869751   11.566492    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555862    7.700281   12.450884    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.791932    5.504888   12.431445    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.247196    7.343656   13.288042    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.469088    5.108072   13.298404    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.991326    6.951482   14.128366    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162261    4.742814   14.103345    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690999    6.581621   14.939263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897230    4.381138   14.952050    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353706    6.252425   15.755268    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160835    8.442124   15.779517    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103130    5.880576   16.579732    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878339    8.059409   16.597498    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776718    5.494900   17.396626    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568054    7.693391   17.398310    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459460    5.138082   18.188616    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276647    7.344297   18.178577    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185138    4.774406   19.035555    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975575    6.972827   18.971258    ( 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 00:24:23  -155.358426  -1.21
iter:   2 00:25:41  -228.698702  -0.79  -1.62
iter:   3 00:26:43  -145.403958  -1.44  -1.27
iter:   4 00:27:44  -138.562276  -1.95  -1.88
iter:   5 00:28:44  -137.385012  -2.58  -2.17
iter:   6 00:29:48  -137.121721  -3.22  -2.29
iter:   7 00:31:11  -136.849643  -2.68  -2.38
iter:   8 00:32:35  -136.672940  -3.73  -2.46
iter:   9 00:33:57  -136.625716c -3.55  -2.65
iter:  10 00:35:20  -136.618764c -3.74  -2.78
iter:  11 00:36:44  -136.605819c -4.29  -2.89
iter:  12 00:38:08  -136.600639c -4.53  -3.01
iter:  13 00:39:33  -136.599391c -4.49  -3.14
iter:  14 00:40:57  -136.599930c -5.04  -3.29
iter:  15 00:42:21  -136.600784c -5.10  -3.38
iter:  16 00:43:44  -136.599072c -5.23  -3.34
iter:  17 00:45:08  -136.598185c -5.40  -3.66
iter:  18 00:46:25  -136.598327c -5.64  -3.78
iter:  19 00:47:38  -136.598275c -6.10  -3.82
iter:  20 00:48:57  -136.598048c -6.36  -3.84
iter:  21 00:50:15  -136.598116c -6.45  -3.95
iter:  22 00:51:33  -136.597806c -6.30  -3.95
iter:  23 00:52:53  -136.597923c -6.96  -4.03c
iter:  24 00:54:13  -136.597860c -6.84  -4.13c
iter:  25 00:55:31  -136.597927c -6.60  -4.18c
iter:  26 00:56:49  -136.597951c -6.97  -4.27c
iter:  27 00:58:06  -136.597938c -7.44c -4.47c

Converged after 27 iterations.

Dipole moment: (-153.144132, -1.563954, -0.033590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -224.274489
Potential:      +27.847100
External:        +0.000000
XC:             +64.381978
Entropy (-ST):   -2.502588
Local:           -3.301233
--------------------------
Free energy:   -137.849232
Extrapolated:  -136.597938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39074    1.57013
  0   355     -0.36654    1.48289
  0   356     -0.35255    1.42748
  0   357     -0.33946    1.37251

  1   354     -0.31806    1.27691
  1   355     -0.31390    1.25762
  1   356     -0.29487    1.16682
  1   357     -0.27238    1.05586


Fermi level: -0.26119

No gap

Forces in eV/Ang:
  0 Pd    0.11665   -0.07082    0.06648
  1 Pd    0.00165   -0.10301    0.00282
  2 Pd    0.01471   -0.01774   -0.09116
  3 Pd    0.06669    0.00165   -0.09544
  4 Pd   -0.09197    0.09178   -0.24609
  5 Au   -0.15264    0.03317   -0.35860
  6 Au   -0.02492    0.20339    0.14338
  7 Pd   -0.15022    0.05907    0.06196
  8 Pd    0.03884   -0.09466    0.00653
  9 Au    0.17282   -0.09902    0.06432
 10 Pd   -0.02032   -0.08441   -0.06726
 11 Au   -0.05496    0.00231   -0.09800
 12 Pd    0.00563   -0.01562    0.06040
 13 Pd    0.00133    0.08529    0.09045
 14 Pd    0.00190   -0.06233   -0.01162
 15 Pd    0.03916   -0.02141    0.08374
 16 Pd    0.02273   -0.05876    0.01440
 17 Au    0.07656    0.03641    0.12348
 18 Pd   -0.00674   -0.04794    0.25540
 19 Pd   -0.00764   -0.00728    0.24224
 20 Pd   -0.00420    0.02528    0.04670
 21 Pd    0.03969    0.04614    0.01300
 22 Pd   -0.02052    0.04805   -0.12351
 23 Pd   -0.08146   -0.01128   -0.07316
 24 Pd    0.07766   -0.05230   -0.03153
 25 Pd    0.05262    0.01208   -0.00002
 26 Pd    0.01215   -0.02144   -0.06815
 27 Au    0.07333   -0.08383   -0.24200
 28 Pd   -0.09799    0.08540   -0.23183
 29 Pd   -0.06564    0.10951   -0.24140
 30 Pd   -0.08681    0.06320    0.01766
 31 Au   -0.15651    0.04562    0.15913
 32 Au    0.05890   -0.09605   -0.05121
 33 Pd    0.08227   -0.00204   -0.02380
 34 Au   -0.00864    0.00819   -0.09095
 35 Au    0.07131    0.07122   -0.03052
 36 Pd    0.01794    0.00876    0.06763
 37 Pd   -0.06708   -0.04578   -0.03082
 38 Pd    0.02902   -0.02283    0.10578
 39 Pd    0.03453    0.01024   -0.00489
 40 Pd   -0.01889   -0.12696    0.03386
 41 Pd    0.09204   -0.00674   -0.02579
 42 Pd    0.06090   -0.00592    0.22932
 43 Pd    0.01722    0.00042    0.23381
 44 Pd   -0.05248    0.02410    0.02357
 45 Pd   -0.05294   -0.02751    0.05862
 46 Au   -0.04494    0.04845    0.03816
 47 Pd   -0.00649    0.06210   -0.08271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308546   -0.008827   10.043562    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079600    2.170617   10.036583    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585352    4.027206   10.802861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798937    1.835184   10.788344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258498    3.672027   11.557161    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474483    1.485353   11.494921    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955167    3.313762   12.434527    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137930    1.115585   12.448807    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720430    2.942201   13.303228    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905902    0.747453   13.276473    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380640    2.554597   14.101813    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618334    0.374127   14.127682    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075916    2.172137   14.943298    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285474    0.016639   14.939211    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781590    1.848984   15.769286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566081    4.037745   15.742129    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484219    1.443992   16.586492    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.273701    3.635546   16.583162    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185493    1.065771   17.436260    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011899    3.280295   17.433461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900427    0.731684   18.179096    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700032    2.934305   18.177447    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579744    0.380052   18.939470    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354188    2.551385   18.971137    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892489    4.382831   10.018546    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675441    6.594481   10.032737    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184766    8.439014   10.787611    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.396222    6.202299   10.719179    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849888    8.068763   11.526007    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065701    5.884188   11.522036    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543789    7.708866   12.451376    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.778471    5.512106   12.444418    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.246770    7.335543   13.284284    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475180    5.102977   13.300167    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.994182    6.950059   14.124501    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.167142    4.746652   14.101140    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.698516    6.579514   14.952309    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894993    4.372170   14.956249    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350644    6.254758   15.772089    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161048    8.446407   15.788560    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106836    5.869392   16.589152    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890791    8.058109   16.603759    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785656    5.493823   17.428641    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570976    7.693030   17.431226    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.447483    5.142673   18.190254    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269447    7.344440   18.182160    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181279    4.782487   19.044972    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975227    6.982474   18.952242    ( 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 01:00:00  -144.082983  -1.74
iter:   2 01:01:18  -185.555266  -1.18  -1.81
iter:   3 01:02:36  -140.936640  -1.77  -1.43
iter:   4 01:03:53  -137.403614  -2.33  -2.07
iter:   5 01:05:11  -136.922767  -3.04  -2.43
iter:   6 01:06:30  -136.909471  -3.76  -2.59
iter:   7 01:07:47  -136.752302c -3.30  -2.62
iter:   8 01:09:04  -136.733302c -4.43  -2.83
iter:   9 01:10:23  -136.720543c -4.05  -2.93
iter:  10 01:11:40  -136.718291c -4.55  -3.11
iter:  11 01:12:57  -136.716399c -4.92  -3.20
iter:  12 01:14:16  -136.722476c -4.82  -3.27
iter:  13 01:15:34  -136.722085c -5.00  -3.18
iter:  14 01:16:53  -136.713630c -4.98  -3.22
iter:  15 01:18:11  -136.713621c -5.56  -3.56
iter:  16 01:19:29  -136.713354c -5.74  -3.61
iter:  17 01:20:48  -136.712940c -5.96  -3.75
iter:  18 01:22:05  -136.713054c -5.96  -3.93
iter:  19 01:23:25  -136.712964c -6.47  -4.08c
iter:  20 01:24:42  -136.713004c -6.74  -4.17c
iter:  21 01:26:00  -136.712922c -6.84  -4.24c
iter:  22 01:27:19  -136.713022c -6.90  -4.17c
iter:  23 01:28:36  -136.712981c -6.98  -4.29c
iter:  24 01:29:55  -136.712968c -7.26  -4.43c
iter:  25 01:31:10  -136.712994c -7.24  -4.55c
iter:  26 01:32:10  -136.712977c -7.67c -4.74c

Converged after 26 iterations.

Dipole moment: (-154.417308, -1.705364, -0.026735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -231.289191
Potential:      +33.646298
External:        +0.000000
XC:             +65.446758
Entropy (-ST):   -2.492722
Local:           -3.270481
--------------------------
Free energy:   -137.959338
Extrapolated:  -136.712977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39758    1.56259
  0   355     -0.37392    1.47640
  0   356     -0.35831    1.41387
  0   357     -0.34723    1.36690

  1   354     -0.32466    1.26550
  1   355     -0.32150    1.25076
  1   356     -0.30137    1.15433
  1   357     -0.27634    1.03042


Fermi level: -0.27026

No gap

Forces in eV/Ang:
  0 Pd    0.08305   -0.07902    0.01137
  1 Pd    0.03430   -0.03568    0.04885
  2 Pd   -0.05587    0.08184   -0.02844
  3 Pd   -0.08344    0.04205   -0.01659
  4 Pd   -0.00411    0.01667   -0.10667
  5 Au   -0.03818   -0.02830   -0.17013
  6 Au   -0.02226   -0.03464    0.03981
  7 Pd    0.01219    0.04843    0.08053
  8 Pd   -0.00265   -0.01883   -0.05991
  9 Au   -0.04966    0.00261   -0.06598
 10 Pd    0.01839    0.02613   -0.04405
 11 Au   -0.00206   -0.04467   -0.11662
 12 Pd   -0.00719    0.02253    0.05869
 13 Pd    0.01317   -0.02054    0.07333
 14 Pd    0.02688   -0.04391    0.00875
 15 Pd    0.06231   -0.03900    0.02673
 16 Pd    0.05178    0.00574   -0.12853
 17 Au    0.07561    0.00883   -0.03905
 18 Pd   -0.00160    0.01600    0.15350
 19 Pd   -0.02348    0.00505    0.14287
 20 Pd   -0.00791    0.01759    0.05441
 21 Pd   -0.00553    0.02729    0.02612
 22 Pd   -0.03213    0.03584    0.05312
 23 Pd   -0.04399    0.02319    0.04293
 24 Pd    0.05289   -0.03195   -0.00405
 25 Pd    0.03379   -0.01699    0.01963
 26 Pd   -0.02022    0.01438    0.01956
 27 Au   -0.00151    0.00122   -0.10660
 28 Pd   -0.02417    0.02204   -0.12928
 29 Pd   -0.00766    0.04376   -0.13745
 30 Pd   -0.02155    0.00768    0.02298
 31 Au   -0.02180    0.02787    0.05342
 32 Au   -0.00403    0.00018   -0.07495
 33 Pd    0.02792    0.03487   -0.06296
 34 Au   -0.02445    0.01612   -0.03619
 35 Au   -0.02886    0.01268   -0.00842
 36 Pd   -0.01402    0.02801    0.06190
 37 Pd   -0.02804   -0.00084    0.07834
 38 Pd    0.06981   -0.02300    0.00967
 39 Pd    0.04475   -0.06150   -0.03354
 40 Pd    0.00617   -0.07428   -0.04931
 41 Pd    0.02682   -0.06205   -0.17327
 42 Pd   -0.01100   -0.00558    0.10047
 43 Pd    0.00972   -0.00366    0.13925
 44 Pd    0.03046   -0.00069    0.07422
 45 Pd    0.00102   -0.04695    0.08994
 46 Au   -0.06276    0.04005    0.04919
 47 Pd   -0.02979    0.04388    0.02148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329033   -0.024265   10.054334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085362    2.157590   10.049900    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576982    4.038344   10.793139    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789439    1.842020   10.777924    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251453    3.678563   11.520461    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462277    1.485288   11.435215    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948080    3.317341   12.441065    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128614    1.127279   12.461265    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726052    2.938207   13.298593    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905452    0.747168   13.268376    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382347    2.554237   14.093939    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621225    0.368742   14.112166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074985    2.170756   14.958301    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288230    0.018856   14.956668    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783848    1.843204   15.775664    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573063    4.032356   15.749736    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492439    1.439539   16.572734    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286219    3.633323   16.585618    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186179    1.061285   17.477063    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014319    3.277975   17.471816    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899937    0.734902   18.186297    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701954    2.940257   18.179109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572948    0.389094   18.931741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340401    2.552304   18.968534    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906222    4.374106   10.019969    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683570    6.592068   10.040965    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183122    8.442270   10.783327    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.400328    6.195525   10.679612    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839816    8.075821   11.481324    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060870    5.897512   11.475193    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534633    7.714147   12.454267    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.771967    5.520181   12.455077    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.242458    7.333718   13.272569    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480185    5.103751   13.293652    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.993565    6.950737   14.120746    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.163167    4.747974   14.099623    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.702142    6.581329   14.969470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892570    4.366588   14.973499    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356725    6.254690   15.782651    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166000    8.440450   15.791917    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112151    5.855395   16.588295    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900783    8.048021   16.584852    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788584    5.492355   17.459465    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574080    7.692134   17.468419    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.444273    5.145327   18.201519    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266133    7.339083   18.195546    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170947    4.793003   19.058636    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970814    6.994198   18.943080    ( 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 01:33:39  -139.773216  -1.85
iter:   2 01:34:39  -142.970995  -1.82  -2.00
iter:   3 01:35:40  -140.504053  -2.18  -1.93
iter:   4 01:36:55  -136.932109  -2.94  -2.03
iter:   5 01:38:18  -136.822833  -3.32  -2.70
iter:   6 01:39:41  -136.808453c -3.89  -2.80
iter:   7 01:41:04  -136.796502c -4.24  -2.88
iter:   8 01:42:26  -136.782517c -4.16  -2.98
iter:   9 01:43:50  -136.777517c -4.62  -3.14
iter:  10 01:45:12  -136.777799c -5.18  -3.28
iter:  11 01:46:35  -136.775954c -4.96  -3.30
iter:  12 01:47:57  -136.775482c -5.21  -3.46
iter:  13 01:49:20  -136.774677c -5.45  -3.68
iter:  14 01:50:43  -136.774375c -5.80  -3.74
iter:  15 01:52:03  -136.774404c -5.69  -3.89
iter:  16 01:53:15  -136.774424c -6.16  -4.04c
iter:  17 01:54:31  -136.774473c -6.49  -3.98
iter:  18 01:55:48  -136.774387c -6.72  -4.18c
iter:  19 01:57:06  -136.774476c -6.85  -4.25c
iter:  20 01:58:23  -136.774390c -6.79  -4.31c
iter:  21 01:59:38  -136.774426c -7.16  -4.41c
iter:  22 02:00:55  -136.774438c -7.23  -4.54c
iter:  23 02:02:11  -136.774416c -7.46c -4.71c

Converged after 23 iterations.

Dipole moment: (-153.899831, -0.940450, -0.020612) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.155516
Potential:      +38.421650
External:        +0.000000
XC:             +66.480978
Entropy (-ST):   -2.479813
Local:           -3.281621
--------------------------
Free energy:   -138.014323
Extrapolated:  -136.774416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40619    1.55115
  0   355     -0.38349    1.46722
  0   356     -0.37015    1.41350
  0   357     -0.35444    1.34633

  1   354     -0.33768    1.27056
  1   355     -0.33196    1.24388
  1   356     -0.30971    1.13675
  1   357     -0.28324    1.00529


Fermi level: -0.28218

No gap

Forces in eV/Ang:
  0 Pd    0.02048   -0.02670   -0.02069
  1 Pd    0.00191    0.02058   -0.00215
  2 Pd   -0.02520    0.04253    0.01625
  3 Pd   -0.06175    0.02942    0.01101
  4 Pd    0.02389   -0.02316    0.00288
  5 Au    0.04151   -0.01922   -0.02565
  6 Au   -0.00845    0.02706    0.03824
  7 Pd   -0.00799   -0.00277    0.05091
  8 Pd   -0.02579    0.01236   -0.05168
  9 Au   -0.05376    0.00891   -0.01811
 10 Pd   -0.00724    0.03393   -0.06466
 11 Au   -0.01336    0.01515   -0.13790
 12 Pd    0.03069    0.00281    0.05930
 13 Pd    0.03027   -0.06245    0.03606
 14 Pd    0.02279   -0.03646   -0.02559
 15 Pd    0.04442    0.00155   -0.02539
 16 Pd    0.02560    0.01326   -0.06693
 17 Au    0.02260   -0.00711    0.00683
 18 Pd    0.00895    0.02685    0.04317
 19 Pd   -0.03546    0.00912    0.05905
 20 Pd    0.00787   -0.01938    0.01577
 21 Pd   -0.00810   -0.01039    0.02032
 22 Pd   -0.04044    0.01913    0.03114
 23 Pd   -0.01196    0.04113    0.04079
 24 Pd   -0.01262    0.01664    0.01040
 25 Pd   -0.00587   -0.00246   -0.01169
 26 Pd   -0.01896   -0.00467    0.02607
 27 Au    0.00147    0.01072   -0.00675
 28 Pd    0.02019   -0.01274   -0.01585
 29 Pd    0.04675   -0.04709   -0.00057
 30 Pd    0.03699   -0.00355    0.01027
 31 Au   -0.02941   -0.01345    0.03265
 32 Au   -0.01436    0.01227   -0.05216
 33 Pd   -0.02309    0.04738   -0.05263
 34 Au   -0.06218   -0.00879   -0.09526
 35 Au   -0.00483    0.01955   -0.07923
 36 Pd    0.01247   -0.02353    0.02911
 37 Pd    0.01637    0.00685    0.04721
 38 Pd    0.04092   -0.01900   -0.02789
 39 Pd    0.01602   -0.04474   -0.01530
 40 Pd    0.00044   -0.01888   -0.01102
 41 Pd   -0.00128   -0.01305   -0.05564
 42 Pd   -0.02468    0.00511    0.01470
 43 Pd   -0.00755    0.00404    0.04430
 44 Pd    0.06852   -0.02789    0.05137
 45 Pd    0.03723   -0.01873    0.05415
 46 Au   -0.04880    0.00980    0.02092
 47 Pd   -0.02673    0.03150    0.02678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337931   -0.031844   10.056050    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086946    2.155684   10.053772    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571986    4.045904   10.791883    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780201    1.847392   10.775254    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251515    3.677930   11.508164    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.463502    1.483782   11.411174    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944613    3.323880   12.447682    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122881    1.130427   12.470628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725298    2.938625   13.291923    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900165    0.748010   13.264833    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381486    2.557500   14.083512    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620772    0.369921   14.091337    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078837    2.169704   14.970648    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292932    0.012495   14.966579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786873    1.837381   15.774817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579783    4.031534   15.748921    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497603    1.439043   16.562476    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292102    3.631142   16.589094    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187700    1.062199   17.495539    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011577    3.277957   17.491646    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901021    0.733199   18.189661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701980    2.940611   18.181587    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565786    0.394363   18.930401    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334229    2.557248   18.971122    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908846    4.373503   10.022063    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685252    6.591295   10.042375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180647    8.442568   10.784081    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.402457    6.193810   10.664796    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838762    8.076581   11.463874    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065043    5.895812   11.459063    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536092    7.715807   12.456089    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.765869    5.521051   12.462318    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.238887    7.334409   13.263186    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478479    5.109045   13.286105    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.986032    6.949329   14.107841    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161874    4.750735   14.088881    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.705879    6.578081   14.978722    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894556    4.365003   14.984472    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362317    6.252967   15.783435    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168732    8.434162   15.792576    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114314    5.849247   16.588250    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904170    8.044049   16.575332    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787103    5.492566   17.471669    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574139    7.692395   17.485930    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.450673    5.142906   18.210598    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269439    7.335903   18.205407    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162188    4.797557   19.065696    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966422    7.001994   18.941695    ( 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 02:04:03  -137.424154  -2.49
iter:   2 02:05:21  -137.358228  -2.56  -2.34
iter:   3 02:06:38  -137.393725c -3.12  -2.45
iter:   4 02:07:54  -136.816784  -3.66  -2.37
iter:   5 02:09:11  -136.801186  -4.56  -2.98
iter:   6 02:10:28  -136.796492c -4.52  -3.20
iter:   7 02:11:45  -136.794628c -4.94  -3.34
iter:   8 02:13:02  -136.794205c -5.16  -3.49
iter:   9 02:14:19  -136.793630c -5.48  -3.58
iter:  10 02:15:35  -136.802829c -5.27  -3.66
iter:  11 02:16:53  -136.793364c -5.41  -3.25
iter:  12 02:18:09  -136.793143c -5.95  -3.97
iter:  13 02:19:25  -136.793237c -6.32  -4.03c
iter:  14 02:20:42  -136.793196c -6.40  -4.16c
iter:  15 02:22:00  -136.793227c -6.53  -4.28c
iter:  16 02:23:16  -136.793054c -6.78  -4.34c
iter:  17 02:24:32  -136.793239c -7.07  -4.51c
iter:  18 02:25:47  -136.793044c -7.31  -4.27c
iter:  19 02:27:03  -136.793052c -7.70c -4.74c

Converged after 19 iterations.

Dipole moment: (-153.469069, -0.251265, -0.021270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -239.809289
Potential:      +40.590069
External:        +0.000000
XC:             +66.945518
Entropy (-ST):   -2.474557
Local:           -3.282071
--------------------------
Free energy:   -138.030330
Extrapolated:  -136.793052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41051    1.54638
  0   355     -0.38809    1.46300
  0   356     -0.37704    1.41847
  0   357     -0.35725    1.33365

  1   354     -0.34504    1.27833
  1   355     -0.33694    1.24057
  1   356     -0.31344    1.12715
  1   357     -0.28811    1.00123


Fermi level: -0.28787

No gap

Forces in eV/Ang:
  0 Pd   -0.00489    0.00781   -0.03342
  1 Pd   -0.01550    0.02730    0.00111
  2 Pd   -0.00314   -0.00020    0.02102
  3 Pd   -0.01158    0.00521    0.02547
  4 Pd    0.01272   -0.02291    0.01316
  5 Au    0.01683    0.00293   -0.00049
  6 Au   -0.00157   -0.02427    0.02180
  7 Pd    0.00796    0.00113    0.01687
  8 Pd   -0.02119    0.01223   -0.03386
  9 Au   -0.03828    0.01865   -0.00463
 10 Pd    0.00315    0.02516   -0.02077
 11 Au   -0.00081   -0.00771   -0.06200
 12 Pd    0.00831    0.00886    0.04365
 13 Pd   -0.00643   -0.02488    0.02471
 14 Pd    0.02465   -0.01173   -0.00886
 15 Pd    0.02784    0.00010   -0.00772
 16 Pd    0.00460   -0.00364   -0.03137
 17 Au    0.00363   -0.00314   -0.03456
 18 Pd    0.00447    0.00389    0.01094
 19 Pd   -0.00766   -0.00053    0.02581
 20 Pd   -0.00001   -0.00567   -0.01101
 21 Pd   -0.00886   -0.00743   -0.01368
 22 Pd   -0.01757    0.01345    0.00844
 23 Pd   -0.01145    0.00807    0.03053
 24 Pd   -0.02501    0.02613   -0.00329
 25 Pd   -0.02008    0.00405   -0.00717
 26 Pd    0.00610   -0.00707    0.01406
 27 Au    0.01758   -0.01158    0.02086
 28 Pd    0.02192   -0.00493    0.00670
 29 Pd    0.01915   -0.02929    0.00830
 30 Pd    0.01461   -0.02317   -0.01015
 31 Au    0.01469    0.01096    0.00810
 32 Au   -0.00439    0.00416   -0.02718
 33 Pd   -0.02071    0.02758   -0.03407
 34 Au   -0.01839    0.01232   -0.03610
 35 Au   -0.02462   -0.00578   -0.01209
 36 Pd   -0.01988    0.00711    0.00565
 37 Pd    0.01195    0.00716    0.04031
 38 Pd    0.02813   -0.02623   -0.00434
 39 Pd    0.00568   -0.02942    0.00571
 40 Pd    0.00076    0.00139   -0.01556
 41 Pd    0.00483    0.00255   -0.04524
 42 Pd    0.00459   -0.00002    0.00287
 43 Pd    0.00207   -0.00222    0.01335
 44 Pd    0.01638   -0.00898    0.00506
 45 Pd    0.01090    0.01360    0.01000
 46 Au   -0.01164    0.00119    0.01892
 47 Pd   -0.00700    0.01354    0.02260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340665   -0.033359   10.052563    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085279    2.158098   10.055434    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570187    4.047855   10.793769    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776471    1.849629   10.777307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252555    3.675187   11.504379    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465036    1.484134   11.401057    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943131    3.323237   12.453166    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121366    1.132047   12.475874    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722611    2.939948   13.285546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894372    0.750449   13.263449    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381649    2.561371   14.077507    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620518    0.369029   14.076731    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080962    2.170438   14.980731    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293248    0.008004   14.973555    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791128    1.833933   15.773649    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585630    4.031149   15.748285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499818    1.437848   16.555446    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.294705    3.630123   16.585868    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188731    1.062405   17.504291    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010078    3.277671   17.502708    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901279    0.732181   18.189224    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701033    2.940039   18.180230    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561215    0.398119   18.929985    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330152    2.559473   18.975408    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906774    4.376521   10.022081    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683313    6.591684   10.042094    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180986    8.441662   10.785614    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406056    6.190961   10.661342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840752    8.076725   11.457607    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068263    5.892241   11.453215    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537729    7.713436   12.455196    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.765581    5.523365   12.466236    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.237387    7.334664   13.256516    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475591    5.114110   13.279262    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.981649    6.950737   14.099160    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158242    4.750873   14.084387    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.704318    6.578304   14.982763    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896482    4.365111   14.993401    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367791    6.248832   15.784046    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170398    8.428455   15.793941    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115168    5.846992   16.586381    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906530    8.043151   16.566264    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787900    5.492530   17.477323    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574659    7.692107   17.494561    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.453968    5.141305   18.213889    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271367    7.336906   18.209779    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.157937    4.799455   19.070841    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964228    7.006553   18.943557    ( 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 02:28:56  -137.024458  -3.00
iter:   2 02:29:59  -140.058896  -2.69  -2.56
iter:   3 02:30:58  -136.880396  -3.05  -2.05
iter:   4 02:31:57  -136.805195  -3.90  -2.83
iter:   5 02:32:57  -136.802063c -4.57  -3.31
iter:   6 02:33:56  -136.800110c -5.23  -3.35
iter:   7 02:34:57  -136.799177c -5.23  -3.56
iter:   8 02:35:57  -136.798676c -5.59  -3.69
iter:   9 02:36:56  -136.798601c -6.04  -3.87
iter:  10 02:37:56  -136.798344c -6.04  -3.95
iter:  11 02:38:55  -136.798764c -6.35  -4.16c
iter:  12 02:39:54  -136.798439c -6.66  -4.03c
iter:  13 02:40:53  -136.798444c -7.15  -4.35c
iter:  14 02:41:52  -136.798459c -6.93  -4.36c
iter:  15 02:42:58  -136.798382c -7.17  -4.46c
iter:  16 02:44:21  -136.798368c -7.42c -4.63c

Converged after 16 iterations.

Dipole moment: (-153.459042, 0.100396, -0.022565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.076760
Potential:      +41.624751
External:        +0.000000
XC:             +67.169175
Entropy (-ST):   -2.472363
Local:           -3.279352
--------------------------
Free energy:   -138.034549
Extrapolated:  -136.798368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41310    1.54539
  0   355     -0.39075    1.46218
  0   356     -0.38048    1.42083
  0   357     -0.35896    1.32848

  1   354     -0.34900    1.28334
  1   355     -0.33951    1.23911
  1   356     -0.31506    1.12098
  1   357     -0.29119    1.00223


Fermi level: -0.29074

No gap

Forces in eV/Ang:
  0 Pd   -0.00592    0.00655   -0.01527
  1 Pd   -0.00998    0.01492    0.00049
  2 Pd   -0.00018   -0.00341   -0.00347
  3 Pd    0.00391   -0.00150    0.00741
  4 Pd    0.00303   -0.00716    0.01400
  5 Au    0.01045   -0.00190    0.00630
  6 Au    0.00525   -0.00069    0.00652
  7 Pd   -0.00038   -0.01487   -0.00931
  8 Pd   -0.00264    0.00977    0.01019
  9 Au   -0.01275    0.00312    0.01833
 10 Pd   -0.01309   -0.00429   -0.00214
 11 Au    0.00898    0.01020   -0.01997
 12 Pd    0.00418   -0.00946    0.01323
 13 Pd   -0.00537   -0.00614   -0.00927
 14 Pd    0.00997    0.00556   -0.01342
 15 Pd   -0.00116    0.00524   -0.02005
 16 Pd   -0.00079   -0.00405    0.00631
 17 Au   -0.00833   -0.01090    0.01791
 18 Pd   -0.00812    0.00321   -0.00390
 19 Pd    0.00145    0.00229    0.00525
 20 Pd    0.00032    0.00167   -0.01702
 21 Pd   -0.00122   -0.00117   -0.01830
 22 Pd   -0.00311    0.00258   -0.01607
 23 Pd    0.00048   -0.00103   -0.00709
 24 Pd   -0.01651    0.01237    0.00435
 25 Pd   -0.00130   -0.00116   -0.00939
 26 Pd    0.00739    0.00088   -0.00827
 27 Au   -0.00161   -0.00337    0.00498
 28 Pd    0.00435    0.00344    0.01351
 29 Pd    0.00611   -0.01268    0.01678
 30 Pd    0.01597   -0.00217   -0.02601
 31 Au   -0.00081   -0.00560   -0.01048
 32 Au   -0.00377    0.00320    0.00997
 33 Pd   -0.00613    0.00141    0.00504
 34 Au   -0.00822   -0.00024   -0.00659
 35 Au   -0.00088   -0.00059   -0.00283
 36 Pd    0.00035    0.00234   -0.00495
 37 Pd    0.00482    0.00663    0.00641
 38 Pd   -0.00949   -0.00284   -0.00845
 39 Pd   -0.00540   -0.00224   -0.00538
 40 Pd    0.01009    0.01147    0.01041
 41 Pd   -0.00051    0.00147    0.00721
 42 Pd    0.00650    0.00537   -0.00069
 43 Pd    0.00323   -0.00678   -0.00547
 44 Pd   -0.00083    0.00027   -0.00959
 45 Pd   -0.00286    0.00526   -0.00243
 46 Au    0.00323   -0.00159    0.00298
 47 Pd    0.00528   -0.00280   -0.00670

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.953    33.953   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.077   135.077   1.2% |
Hamiltonian:                                23.267     0.118   0.0% |
 Atomic:                                     6.690     5.417   0.0% |
  XC Correction:                             1.272     1.272   0.0% |
 Calculate atomic Hamiltonians:             11.102    11.102   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.276     5.276   0.0% |
LCAO initialization:                       116.362     0.375   0.0% |
 LCAO eigensolver:                           6.048     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.362     0.362   0.0% |
  Orbital Layouts:                           0.403     0.403   0.0% |
  Potential matrix:                          5.168     5.168   0.0% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             108.608   108.608   1.0% |
 Set positions (LCAO WFS):                   1.330     0.295   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.718     0.718   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.721     0.721   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10751.331   752.669   6.8% |--|
 Davidson:                                8617.087  1624.810  14.6% |-----|
  Apply H:                                 864.677   847.525   7.6% |--|
   HMM T:                                   17.153    17.153   0.2% |
  Subspace diag:                          1446.582     0.039   0.0% |
   calc_h_matrix:                         1074.012   233.832   2.1% ||
    Apply H:                               840.180   822.772   7.4% |--|
     HMM T:                                 17.409    17.409   0.2% |
   diagonalize:                             25.327    25.327   0.2% |
   rotate_psi:                             347.204   347.204   3.1% ||
  calc. matrices:                         3096.552  1380.878  12.4% |----|
   Apply H:                               1715.673  1681.479  15.1% |-----|
    HMM T:                                  34.195    34.195   0.3% |
  diagonalize:                             888.229   888.229   8.0% |--|
  rotate_psi:                              696.237   696.237   6.3% |--|
 Density:                                  882.716     0.009   0.0% |
  Atomic density matrices:                   2.155     2.155   0.0% |
  Mix:                                     321.898   321.898   2.9% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          558.536   558.528   5.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              468.341     2.843   0.0% |
  Atomic:                                   96.905    67.635   0.6% |
   XC Correction:                           29.270    29.270   0.3% |
  Calculate atomic Hamiltonians:           256.406   256.406   2.3% ||
  Communicate:                               0.131     0.131   0.0% |
  Poisson:                                   1.220     1.220   0.0% |
  XC 3D grid:                              110.835   110.835   1.0% |
 Orthonormalize:                            30.518     0.003   0.0% |
  calc_s_matrix:                             4.851     4.851   0.0% |
  inverse-cholesky:                          0.521     0.521   0.0% |
  projections:                              17.582    17.582   0.2% |
  rotate_psi_s:                              7.561     7.561   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.743    48.743   0.4% |
-------------------------------------------------------------------
Total:                                             11109.496 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 02:44:45 2023
