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

User:   lacmarco@node424.cluster
Date:   Fri Mar 24 12:40:06 2023
Arch:   x86_64
Pid:    30553
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: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.44 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Au                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     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 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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     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 12:44:08  -178.997479
iter:   2 12:45:38  -166.788230  -1.28  -1.20
iter:   3 12:47:09  -159.238848  -1.60  -1.27
iter:   4 12:48:43  -152.887088  -0.63  -1.31
iter:   5 12:50:18  -155.076462  -1.27  -1.59
iter:   6 12:51:52  -142.610904  -1.96  -1.65
iter:   7 12:53:23  -139.692023  -2.25  -1.84
iter:   8 12:54:55  -138.459959  -2.04  -1.91
iter:   9 12:56:28  -138.217819  -2.39  -2.02
iter:  10 12:58:02  -138.155904c -2.86  -2.13
iter:  11 12:59:35  -138.647648  -2.90  -2.19
iter:  12 13:01:08  -138.549964  -2.81  -2.20
iter:  13 13:02:41  -137.893450  -3.25  -2.19
iter:  14 13:04:13  -137.810986  -3.42  -2.44
iter:  15 13:05:46  -137.754307c -3.70  -2.56
iter:  16 13:07:19  -137.742223c -3.79  -2.73
iter:  17 13:08:52  -137.736210c -4.09  -2.91
iter:  18 13:10:25  -137.743893c -4.47  -3.11
iter:  19 13:11:56  -137.737578c -4.86  -3.09
iter:  20 13:13:29  -137.734375c -4.94  -3.21
iter:  21 13:15:00  -137.733308c -5.61  -3.46
iter:  22 13:16:31  -137.733078c -5.54  -3.55
iter:  23 13:18:01  -137.732938c -5.75  -3.61
iter:  24 13:19:31  -137.732916c -5.97  -3.71
iter:  25 13:21:05  -137.733213c -6.29  -3.80
iter:  26 13:22:44  -137.733280c -6.24  -3.67
iter:  27 13:24:17  -137.732932c -6.08  -3.87
iter:  28 13:25:49  -137.732928c -6.68  -4.02c
iter:  29 13:27:22  -137.732898c -6.75  -4.12c
iter:  30 13:28:50  -137.732830c -6.92  -4.24c
iter:  31 13:30:40  -137.732772c -7.18  -4.29c
iter:  32 13:32:13  -137.732897c -7.21  -4.24c
iter:  33 13:33:46  -137.732790c -7.31  -4.29c
iter:  34 13:35:19  -137.732840c -7.17  -4.44c
iter:  35 13:36:52  -137.732817c -7.97c -4.58c

Converged after 35 iterations.

Dipole moment: (-155.603070, 1.517130, 0.117150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -230.088553
Potential:      +27.066390
External:        +0.000000
XC:             +70.064547
Entropy (-ST):   -2.656077
Local:           -3.447162
--------------------------
Free energy:   -139.060855
Extrapolated:  -137.732817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40349    1.51323
  0   358     -0.38647    1.44786
  0   359     -0.37035    1.38119
  0   360     -0.33246    1.20884

  1   357     -0.33051    1.19954
  1   358     -0.30980    1.09838
  1   359     -0.30059    1.05259
  1   360     -0.28832    0.99126


Fermi level: -0.29006

No gap

Forces in eV/Ang:
  0 Pd   -0.05610    0.00090    0.31178
  1 Au   -0.33117    0.08315   -0.33089
  2 Pd    0.14091   -0.03360    0.14073
  3 Au    0.61942   -0.07980   -0.46271
  4 Pd   -0.31815    0.12877   -0.21648
  5 Pd    0.06473    0.03074   -0.12268
  6 Au   -0.15424    0.38228    0.27508
  7 Pd   -0.43709   -0.06362    0.18016
  8 Pd    0.34485    0.06282    0.09505
  9 Pd    0.12831   -0.21908    0.14292
 10 Pd   -0.00605   -0.00713    0.11083
 11 Pd    0.08939    0.07742   -0.08262
 12 Pd   -0.34384    0.04821   -0.19285
 13 Pd    0.02518    0.24092   -0.28897
 14 Au    0.27590    0.08380   -0.11354
 15 Pd    0.14321   -0.00972    0.02315
 16 Pd    0.17764    0.12795    0.08831
 17 Pd   -0.10915   -0.03239   -0.00493
 18 Pd   -0.10142    0.04564    0.35425
 19 Au   -0.11828    0.12877    0.76185
 20 Pd    0.08532   -0.14922    0.19990
 21 Pd    0.22798    0.01610    0.06307
 22 Pd   -0.15066    0.11903   -0.35149
 23 Pd   -0.11285    0.08703   -0.47831
 24 Pd    0.04150    0.12270    0.17673
 25 Au    0.01462   -0.02424   -0.01158
 26 Au    0.04255   -0.48007   -0.34629
 27 Pd    0.05595   -0.10332    0.17314
 28 Pd    0.03155   -0.02460   -0.09969
 29 Pd   -0.07559    0.11497   -0.18007
 30 Pd    0.03851    0.17620   -0.03176
 31 Pd   -0.05775    0.06295   -0.05765
 32 Pd   -0.04284   -0.17949    0.03495
 33 Pd    0.15890   -0.14241   -0.03927
 34 Pd   -0.04731   -0.08859   -0.05449
 35 Pd   -0.12036    0.07031    0.16352
 36 Au   -0.10170   -0.10498   -0.27993
 37 Pd   -0.05594    0.16205   -0.13552
 38 Pd    0.12195   -0.18779   -0.07317
 39 Au   -0.15889   -0.17950   -0.00355
 40 Pd    0.02802   -0.05433    0.08469
 41 Pd    0.00696   -0.12662    0.21828
 42 Pd   -0.00373   -0.07528    0.39400
 43 Au    0.08996    0.05353    0.83771
 44 Pd    0.09032   -0.15856   -0.06569
 45 Pd    0.10702   -0.11919    0.05937
 46 Pd   -0.16852    0.13724   -0.40289
 47 Pd   -0.07533    0.07685   -0.43859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275276    0.000090   10.031178    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.042955    2.206960    9.966911    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602198    4.027489   10.833460    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.854863    1.824224   10.773116    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249071    3.677285   11.617126    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492173    1.468838   11.626505    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958241    3.336195   12.485668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134770    1.092960   12.476176    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724999    2.937808   13.287052    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908159    0.710974   13.291839    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382688    2.564373   14.108016    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597046    0.374183   14.088671    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041688    2.203466   14.897035    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283404    0.024092   14.887423    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.820511    1.840584   15.724352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602427    4.029877   15.738021    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503464    1.478559   16.563924    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269971    3.661169   16.554600    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168337    1.103887   17.409904    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961837    3.310845   17.450664    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903859    0.717960   18.213856    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713311    2.933137   18.200173    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573040    0.378343   18.978104    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372008    2.573789   18.965422    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875408    4.409560   10.017673    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667907    6.593511    9.998842    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.182734    8.380132   10.784758    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388888    6.219162   10.836701    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874413    8.059239   11.628804    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068513    5.874550   11.620767    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567888    7.712878   12.454984    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763076    5.502907   12.452395    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276602    7.310868   13.281041    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501590    5.115931   13.273619    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968934    6.953517   14.091484    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166443    4.770762   14.113285    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.656274    6.585437   14.888327    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865664    4.413495   14.902767    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395488    6.210715   15.728389    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.162590    8.410189   15.735351    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078874    5.857620   16.563562    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871954    8.049036   16.576921    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768478    5.489085   17.413880    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573033    7.700611   17.458251    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494732    5.114315   18.187297    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291588    7.316898   18.199803    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.161627    4.777455   18.972964    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966132    6.970061   18.969394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:39:07  -145.834697  -1.44
iter:   2 13:40:39  -183.510919  -1.20  -1.81
iter:   3 13:42:13  -142.408198  -1.76  -1.46
iter:   4 13:43:46  -138.700534  -2.23  -2.01
iter:   5 13:45:20  -138.323056  -2.98  -2.36
iter:   6 13:46:53  -138.370452  -3.00  -2.48
iter:   7 13:48:27  -138.205197c -3.61  -2.42
iter:   8 13:49:59  -138.097453c -3.59  -2.57
iter:   9 13:51:34  -138.080466c -3.91  -2.79
iter:  10 13:53:08  -138.073642c -4.15  -2.89
iter:  11 13:54:41  -138.065927c -4.74  -3.00
iter:  12 13:56:18  -138.065227c -4.96  -3.08
iter:  13 13:57:55  -138.066922c -4.63  -3.15
iter:  14 13:59:33  -138.064716c -5.04  -3.16
iter:  15 14:01:15  -138.063256c -5.03  -3.29
iter:  16 14:02:52  -138.062984c -5.35  -3.35
iter:  17 14:04:30  -138.062155c -5.65  -3.47
iter:  18 14:06:07  -138.061749c -5.70  -3.53
iter:  19 14:07:44  -138.061489c -5.73  -3.67
iter:  20 14:09:20  -138.062085c -5.83  -3.75
iter:  21 14:10:56  -138.061183c -6.13  -3.73
iter:  22 14:12:36  -138.061556c -6.21  -3.90
iter:  23 14:14:13  -138.061144c -6.32  -3.92
iter:  24 14:15:51  -138.061176c -6.72  -4.08c
iter:  25 14:17:30  -138.061136c -6.88  -4.15c
iter:  26 14:19:08  -138.061207c -7.20  -4.21c
iter:  27 14:20:46  -138.061087c -7.17  -4.25c
iter:  28 14:22:24  -138.061285c -7.07  -4.22c
iter:  29 14:24:00  -138.061179c -7.20  -4.33c
iter:  30 14:25:35  -138.061220c -7.49c -4.52c

Converged after 30 iterations.

Dipole moment: (-164.861774, -0.263145, 0.111495) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.734497
Potential:      +36.313161
External:        +0.000000
XC:             +71.093165
Entropy (-ST):   -2.654512
Local:           -3.405794
--------------------------
Free energy:   -139.388477
Extrapolated:  -138.061220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40950    1.50120
  0   358     -0.39318    1.43765
  0   359     -0.37433    1.35844
  0   360     -0.34242    1.21225

  1   357     -0.34090    1.20498
  1   358     -0.32118    1.10891
  1   359     -0.30804    1.04358
  1   360     -0.29429    0.97491


Fermi level: -0.29931

No gap

Forces in eV/Ang:
  0 Pd   -0.01464   -0.02619    0.17661
  1 Au   -0.02130   -0.00238    0.10978
  2 Pd    0.02729    0.03929    0.03386
  3 Au   -0.02518   -0.03544   -0.16636
  4 Pd   -0.04933    0.00846   -0.13635
  5 Pd    0.04179    0.02692   -0.09707
  6 Au   -0.02796   -0.14490   -0.15073
  7 Pd    0.05397    0.07012   -0.11385
  8 Pd    0.04385    0.02820   -0.05866
  9 Pd   -0.01988    0.01556   -0.15381
 10 Pd   -0.02807    0.05952    0.01996
 11 Pd    0.06056   -0.03404    0.00322
 12 Pd    0.02568    0.02823    0.14169
 13 Pd   -0.08031   -0.07233    0.13495
 14 Au   -0.14472    0.06568    0.10562
 15 Pd    0.00012    0.09607    0.02687
 16 Pd    0.10505   -0.10227   -0.07651
 17 Pd    0.08050   -0.03844   -0.08154
 18 Pd    0.07961   -0.01721    0.17444
 19 Au    0.10128   -0.14142    0.29445
 20 Pd   -0.01979    0.02626   -0.00390
 21 Pd    0.00385    0.01985    0.00611
 22 Pd   -0.12116    0.12663   -0.13747
 23 Pd   -0.03844    0.05774   -0.19765
 24 Pd    0.02363   -0.02328    0.16911
 25 Au    0.05837   -0.02819   -0.00332
 26 Au    0.03896    0.07641   -0.16516
 27 Pd   -0.05183   -0.05588    0.05935
 28 Pd    0.01569   -0.00178   -0.08948
 29 Pd   -0.03582    0.00452   -0.10833
 30 Pd   -0.04234   -0.03041   -0.02318
 31 Pd    0.03588    0.05554   -0.09517
 32 Pd   -0.02439   -0.03795   -0.02774
 33 Pd    0.03045   -0.01678    0.01524
 34 Pd   -0.04006   -0.01314   -0.01033
 35 Pd   -0.07638    0.03543    0.06360
 36 Au    0.10766    0.07468    0.15284
 37 Pd   -0.02967   -0.03279    0.18981
 38 Pd   -0.13763    0.03001    0.03833
 39 Au   -0.05146    0.08943    0.08602
 40 Pd    0.07220   -0.08564   -0.07309
 41 Pd    0.10283   -0.06213   -0.09600
 42 Pd    0.09205   -0.05561    0.16132
 43 Au    0.10102   -0.08739    0.27281
 44 Pd   -0.00348   -0.00618   -0.05256
 45 Pd    0.00856   -0.01982    0.02710
 46 Pd   -0.16981    0.11422   -0.14789
 47 Pd   -0.04787    0.01650   -0.18153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.272329   -0.002899   10.058503    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.033047    2.208559    9.972076    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608509    4.031249   10.840522    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.865921    1.818353   10.743570    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236234    3.681158   11.596577    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498435    1.472624   11.612583    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951553    3.328151   12.474539    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131128    1.099588   12.467147    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.737808    2.942464   13.282450    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908764    0.707827   13.277378    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379326    2.571054   14.112807    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606020    0.372014   14.087180    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.036895    2.207796   14.908978    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274740    0.021205   14.896426    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810091    1.850021   15.733934    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605667    4.040701   15.741632    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519541    1.469685   16.557120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276765    3.656021   16.545116    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175203    1.102937   17.437935    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970815    3.297490   17.501672    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903506    0.717617   18.217911    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718890    2.935781   18.202296    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555720    0.395580   18.954384    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365047    2.582387   18.931928    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879059    4.409647   10.041092    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674946    6.589725    9.998199    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.188170    8.378101   10.757973    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384190    6.210411   10.847423    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876928    8.058480   11.616274    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062693    5.877660   11.604259    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563889    7.713351   12.451604    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765900    5.510709   12.440156    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272833    7.302463   13.278640    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508670    5.110794   13.274486    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963263    6.950011   14.089070    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154952    4.776418   14.124280    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666358    6.591656   14.899590    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860993    4.413376   14.921533    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382416    6.209934   15.731147    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.153095    8.416425   15.745159    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087804    5.846552   16.557068    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883931    8.039042   16.570803    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778975    5.480996   17.441299    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586671    7.691771   17.508480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496366    5.110033   18.179776    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294983    7.311935   18.204255    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.138312    4.793676   18.946889    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958932    6.973688   18.938648    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:27:54  -140.219725  -1.98
iter:   2 14:29:28  -148.298660  -1.90  -2.11
iter:   3 14:31:03  -139.068859  -2.27  -1.82
iter:   4 14:32:40  -138.263023  -3.03  -2.32
iter:   5 14:34:20  -138.235286  -3.48  -2.73
iter:   6 14:35:57  -138.199165c -3.93  -2.72
iter:   7 14:37:33  -138.171942c -4.47  -2.92
iter:   8 14:39:09  -138.166521c -4.32  -3.08
iter:   9 14:40:45  -138.164418c -4.61  -3.22
iter:  10 14:42:21  -138.164346c -5.18  -3.38
iter:  11 14:43:55  -138.168129c -5.29  -3.42
iter:  12 14:45:33  -138.163595c -5.07  -3.34
iter:  13 14:47:14  -138.163768c -5.49  -3.66
iter:  14 14:48:54  -138.163618c -6.09  -3.70
iter:  15 14:50:28  -138.163219c -6.12  -3.83
iter:  16 14:52:09  -138.162935c -5.93  -3.87
iter:  17 14:53:45  -138.163552c -6.16  -3.99
iter:  18 14:55:22  -138.162831c -6.54  -3.95
iter:  19 14:56:58  -138.162870c -7.00  -4.24c
iter:  20 14:58:35  -138.162932c -6.94  -4.32c
iter:  21 15:00:09  -138.162901c -7.37  -4.46c
iter:  22 15:01:43  -138.162939c -7.37  -4.48c
iter:  23 15:03:18  -138.163068c -7.37  -4.62c
iter:  24 15:04:53  -138.162937c -7.68c -4.48c

Converged after 24 iterations.

Dipole moment: (-165.093748, -0.344702, 0.106512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.457632
Potential:      +36.768903
External:        +0.000000
XC:             +71.270378
Entropy (-ST):   -2.643620
Local:           -3.422775
--------------------------
Free energy:   -139.484747
Extrapolated:  -138.162937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41337    1.48638
  0   358     -0.39787    1.42505
  0   359     -0.37875    1.34365
  0   360     -0.35022    1.21231

  1   357     -0.34748    1.19917
  1   358     -0.33017    1.11481
  1   359     -0.31507    1.03982
  1   360     -0.30149    0.97196


Fermi level: -0.30710

No gap

Forces in eV/Ang:
  0 Pd    0.00944   -0.04169    0.02839
  1 Au    0.02285   -0.00956    0.05995
  2 Pd   -0.03654   -0.00020   -0.03051
  3 Au   -0.05874   -0.01568   -0.08135
  4 Pd    0.05157   -0.01295   -0.05117
  5 Pd   -0.02258    0.02310   -0.04046
  6 Au    0.01092   -0.06075    0.04098
  7 Pd    0.08996    0.03364    0.03972
  8 Pd   -0.10422   -0.02159   -0.02749
  9 Pd   -0.01306    0.04452   -0.08597
 10 Pd    0.01881   -0.00052   -0.04957
 11 Pd   -0.05164    0.00715   -0.00814
 12 Pd    0.06792   -0.00173    0.07650
 13 Pd    0.01042   -0.04786    0.10562
 14 Au   -0.04371   -0.01622    0.00556
 15 Pd   -0.05278   -0.01204    0.00159
 16 Pd   -0.00606   -0.09819   -0.12005
 17 Pd    0.10264   -0.01951   -0.07736
 18 Pd    0.07024   -0.04189    0.11036
 19 Au    0.04070   -0.05006    0.18358
 20 Pd   -0.02561    0.01006   -0.01381
 21 Pd   -0.02184    0.01467   -0.01048
 22 Pd   -0.07085    0.08267   -0.05460
 23 Pd   -0.00861    0.03466   -0.04904
 24 Pd    0.02258   -0.04814    0.05280
 25 Au    0.04328   -0.01425   -0.05612
 26 Au    0.01861    0.08027   -0.08679
 27 Pd   -0.01492    0.02195   -0.00820
 28 Pd   -0.00313    0.01944   -0.06051
 29 Pd   -0.01962   -0.02882   -0.02683
 30 Pd   -0.03582   -0.04418    0.07013
 31 Pd   -0.00825    0.00932    0.10863
 32 Pd   -0.00344    0.07968   -0.01991
 33 Pd   -0.04599    0.03712    0.04163
 34 Pd    0.00983    0.00892   -0.02054
 35 Pd    0.03843   -0.02904   -0.07119
 36 Au    0.00314    0.00438    0.09865
 37 Pd    0.00789   -0.03677    0.05361
 38 Pd   -0.03481    0.08993    0.06358
 39 Au    0.01813    0.03872   -0.00280
 40 Pd    0.03440   -0.04465   -0.09856
 41 Pd    0.06857    0.00078   -0.15894
 42 Pd    0.05997   -0.02711    0.07611
 43 Au    0.01628   -0.02625    0.15029
 44 Pd   -0.02915    0.01740   -0.00316
 45 Pd    0.00118    0.03250    0.00634
 46 Pd   -0.09786    0.05037   -0.03731
 47 Pd   -0.02465    0.00606   -0.06434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271958   -0.010302   10.076826    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.028605    2.208770    9.978770    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607098    4.032157   10.840297    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.869071    1.812797   10.714451    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235244    3.682277   11.578507    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498136    1.477908   11.599775    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948769    3.320946   12.480246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137781    1.106287   12.472203    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731149    2.941705   13.277830    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908665    0.710592   13.260908    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380871    2.573324   14.108476    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602626    0.373308   14.084332    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040992    2.209741   14.922446    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273481    0.016011   14.911991    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803227    1.852095   15.736810    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600701    4.042706   15.743491    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526795    1.453211   16.537574    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293398    3.650763   16.529857    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187049    1.096829   17.469497    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978736    3.286686   17.558007    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900598    0.717086   18.219887    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720567    2.939180   18.202299    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536699    0.415954   18.932890    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359738    2.591910   18.906063    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884353    4.403967   10.059943    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.684270    6.585866    9.989304    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.193529    8.383317   10.730544    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380936    6.209205   10.852337    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877780    8.060833   11.601230    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056612    5.875914   11.591828    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557494    7.709106   12.460591    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764932    5.515788   12.451410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270380    7.309150   13.275197    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506340    5.112702   13.280606    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962070    6.948935   14.084367    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155023    4.774992   14.119619    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669202    6.593235   14.915040    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859759    4.409854   14.934765    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373939    6.220855   15.740849    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.150319    8.422252   15.748273    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096647    5.835034   16.540847    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898794    8.033869   16.547293    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791857    5.472955   17.467957    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.595287    7.685254   17.560463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493712    5.109054   18.175698    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297787    7.313507   18.207612    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.112774    4.809017   18.926489    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951589    6.976927   18.911981    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:07:11  -139.269812  -2.14
iter:   2 15:08:43  -150.065696  -1.98  -2.24
iter:   3 15:10:18  -138.947249  -2.42  -1.78
iter:   4 15:11:54  -138.258622  -3.08  -2.39
iter:   5 15:13:29  -138.246014  -3.68  -2.91
iter:   6 15:15:12  -138.229430c -4.37  -2.93
iter:   7 15:16:49  -138.224710c -4.55  -3.10
iter:   8 15:18:28  -138.219875c -4.53  -3.19
iter:   9 15:20:02  -138.218934c -5.01  -3.41
iter:  10 15:21:38  -138.218757c -5.23  -3.55
iter:  11 15:23:11  -138.218803c -5.43  -3.59
iter:  12 15:24:41  -138.218535c -5.71  -3.73
iter:  13 15:26:11  -138.218341c -6.04  -3.85
iter:  14 15:28:24  -138.218494c -6.05  -3.81
iter:  15 15:30:48  -138.218131c -6.26  -4.03c
iter:  16 15:32:28  -138.218094c -6.41  -4.17c
iter:  17 15:34:03  -138.218242c -6.85  -4.23c
iter:  18 15:35:41  -138.218109c -6.91  -4.25c
iter:  19 15:37:17  -138.218061c -7.07  -4.38c
iter:  20 15:38:53  -138.218132c -7.14  -4.41c
iter:  21 15:40:32  -138.218068c -7.43c -4.55c

Converged after 21 iterations.

Dipole moment: (-163.403348, 0.152877, 0.099974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.794596
Potential:      +37.771408
External:        +0.000000
XC:             +71.528338
Entropy (-ST):   -2.629640
Local:           -3.408398
--------------------------
Free energy:   -139.532888
Extrapolated:  -138.218068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41950    1.47591
  0   358     -0.40391    1.41346
  0   359     -0.38542    1.33396
  0   360     -0.35955    1.21455

  1   357     -0.35367    1.18633
  1   358     -0.33783    1.10890
  1   359     -0.32253    1.03286
  1   360     -0.30927    0.96654


Fermi level: -0.31596

No gap

Forces in eV/Ang:
  0 Pd    0.01648   -0.02363   -0.01456
  1 Au    0.03604   -0.01032    0.02004
  2 Pd   -0.04060   -0.00239   -0.01204
  3 Au   -0.04738    0.00217   -0.01995
  4 Pd    0.03880   -0.00381    0.01976
  5 Pd   -0.02121   -0.00114    0.02207
  6 Au    0.03686    0.00947    0.05426
  7 Pd    0.01885   -0.02881    0.07213
  8 Pd   -0.08576   -0.03000   -0.01931
  9 Pd   -0.00274    0.01171   -0.02379
 10 Pd    0.00457   -0.02535   -0.07293
 11 Pd   -0.04263    0.01149   -0.06865
 12 Pd    0.06527   -0.03467    0.05473
 13 Pd    0.03479   -0.00656    0.04851
 14 Au   -0.00708   -0.03795   -0.00740
 15 Pd    0.00488   -0.07540   -0.01852
 16 Pd   -0.01175   -0.00970   -0.04868
 17 Pd    0.01584   -0.00864   -0.04109
 18 Pd   -0.00383   -0.01864    0.02813
 19 Au   -0.01641    0.05022    0.05875
 20 Pd    0.00422   -0.02415   -0.02224
 21 Pd   -0.01409   -0.00317   -0.02367
 22 Pd   -0.01846    0.01924   -0.01155
 23 Pd    0.00193   -0.00455   -0.00178
 24 Pd    0.01506   -0.01981    0.00755
 25 Au   -0.00415   -0.02283   -0.00001
 26 Au    0.00609    0.01464   -0.00997
 27 Pd    0.01000    0.04474   -0.01249
 28 Pd    0.00315   -0.01108   -0.03047
 29 Pd    0.00432   -0.00001    0.02167
 30 Pd   -0.02355    0.00561    0.06463
 31 Pd   -0.02476   -0.00334    0.07202
 32 Pd    0.02474    0.07543   -0.01125
 33 Pd   -0.02986    0.01922    0.02890
 34 Pd   -0.00113    0.02554   -0.04951
 35 Pd    0.01861    0.01118   -0.10049
 36 Au   -0.01555   -0.02197    0.07108
 37 Pd    0.02360   -0.03243    0.02879
 38 Pd    0.05349    0.02666    0.02268
 39 Au    0.07742   -0.01262   -0.04470
 40 Pd    0.01279    0.00516   -0.04690
 41 Pd   -0.01459    0.01434   -0.05224
 42 Pd   -0.02805    0.01853   -0.00013
 43 Au   -0.06898    0.05024    0.04876
 44 Pd   -0.01838    0.00308    0.00944
 45 Pd    0.01242    0.04806   -0.00776
 46 Pd   -0.00862    0.00162    0.02270
 47 Pd    0.01183    0.00358   -0.02348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.273525   -0.014999   10.082363    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.030852    2.207754    9.983183    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602713    4.032596   10.839882    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.865403    1.811222   10.702373    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237928    3.682617   11.574788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496393    1.479226   11.598281    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951939    3.319779   12.486371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140595    1.104727   12.480835    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721221    2.938502   13.273890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908419    0.711988   13.252913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381161    2.571515   14.099229    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598083    0.374653   14.074821    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049177    2.206317   14.933510    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276345    0.013916   14.922101    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799589    1.849101   15.737847    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601079    4.035107   15.742003    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529078    1.447918   16.527121    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299171    3.647977   16.520614    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189546    1.093316   17.482749    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979329    3.289260   17.582937    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900631    0.713824   18.218045    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719972    2.939749   18.199620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.528462    0.424489   18.924072    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357991    2.594257   18.896197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887729    4.400555   10.067743    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686371    6.581707    9.987770    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.196054    8.385613   10.720484    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380949    6.213315   10.853286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878731    8.059663   11.592874    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055238    5.876155   11.589917    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552813    7.709252   12.469764    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762049    5.517444   12.460460    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272541    7.318500   13.272822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503311    5.114616   13.285423    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960810    6.951453   14.076869    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155544    4.777121   14.107797    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669273    6.591655   14.928391    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861823    4.405145   14.943578    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377350    6.225862   15.745742    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.158234    8.422542   15.744625    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101149    5.832053   16.531204    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901240    8.033241   16.535882    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792020    5.472721   17.476711    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.590044    7.689232   17.583304    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491211    5.108571   18.175029    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300396    7.319095   18.207885    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.103782    4.814327   18.921847    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950753    6.978505   18.899656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:43:00  -138.346054  -2.69
iter:   2 15:44:43  -138.706866  -3.20  -2.73
iter:   3 15:46:19  -138.401803  -3.42  -2.41
iter:   4 15:47:54  -138.239301  -4.23  -2.64
iter:   5 15:49:29  -138.238514c -4.69  -3.27
iter:   6 15:51:04  -138.237121c -5.06  -3.35
iter:   7 15:52:40  -138.236142c -4.93  -3.41
iter:   8 15:54:40  -138.235958c -5.36  -3.62
iter:   9 15:56:24  -138.236941c -5.56  -3.76
iter:  10 15:57:59  -138.235684c -5.78  -3.70
iter:  11 15:59:33  -138.235499c -6.01  -3.71
iter:  12 16:01:09  -138.235369c -6.26  -4.02c
iter:  13 16:02:47  -138.235225c -6.47  -4.11c
iter:  14 16:04:26  -138.235190c -6.63  -4.25c
iter:  15 16:06:02  -138.235197c -6.77  -4.35c
iter:  16 16:07:56  -138.235039c -6.86  -4.45c
iter:  17 16:10:15  -138.235176c -7.22  -4.19c
iter:  18 16:12:11  -138.235177c -7.55c -4.59c

Converged after 18 iterations.

Dipole moment: (-162.857950, 0.462891, 0.096569) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -243.074687
Potential:      +37.967809
External:        +0.000000
XC:             +71.584387
Entropy (-ST):   -2.624151
Local:           -3.400611
--------------------------
Free energy:   -139.547253
Extrapolated:  -138.235177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42374    1.47622
  0   358     -0.40773    1.41200
  0   359     -0.38887    1.33077
  0   360     -0.36428    1.21726

  1   357     -0.35650    1.17987
  1   358     -0.34067    1.10235
  1   359     -0.32619    1.03031
  1   360     -0.31216    0.96018


Fermi level: -0.32013

No gap

Forces in eV/Ang:
  0 Pd    0.00394   -0.00520   -0.00178
  1 Au    0.02024   -0.00960    0.01822
  2 Pd   -0.00677   -0.00758    0.01589
  3 Au   -0.00554   -0.00719    0.00250
  4 Pd    0.00936    0.00222    0.02397
  5 Pd   -0.01843   -0.00402    0.00697
  6 Au    0.00878    0.01357    0.03865
  7 Pd   -0.00200   -0.02192    0.03431
  8 Pd   -0.03164   -0.01346   -0.01114
  9 Pd    0.00543    0.00346   -0.02007
 10 Pd    0.01216   -0.01816   -0.04019
 11 Pd   -0.01489   -0.00516   -0.03151
 12 Pd    0.01590   -0.00667    0.02430
 13 Pd    0.02006   -0.00520    0.02972
 14 Au    0.02434   -0.02067   -0.00255
 15 Pd    0.02361   -0.04402   -0.01884
 16 Pd   -0.01565    0.01099   -0.02091
 17 Pd   -0.00046    0.00621   -0.02467
 18 Pd   -0.01103    0.00368   -0.00588
 19 Au   -0.03012    0.03760    0.01030
 20 Pd   -0.00632    0.00317   -0.01261
 21 Pd   -0.01273    0.00405   -0.02088
 22 Pd   -0.00153    0.00072    0.01603
 23 Pd    0.00387   -0.01515    0.00868
 24 Pd   -0.00047    0.00200   -0.00643
 25 Au   -0.01239   -0.01073    0.02780
 26 Au    0.00812   -0.01361    0.01061
 27 Pd    0.00482    0.01886    0.01129
 28 Pd   -0.00121   -0.00753   -0.03300
 29 Pd    0.01199    0.00889    0.01031
 30 Pd   -0.00442   -0.00120    0.03589
 31 Pd   -0.00417    0.00181    0.04596
 32 Pd    0.00285    0.03106   -0.01013
 33 Pd   -0.02082    0.01485    0.00806
 34 Pd    0.02464    0.00155   -0.03358
 35 Pd    0.00951    0.00313   -0.04388
 36 Au    0.00036   -0.01981    0.03619
 37 Pd    0.01080   -0.00847    0.01455
 38 Pd    0.03503   -0.00223    0.01135
 39 Au    0.03936   -0.03087   -0.02747
 40 Pd   -0.01080    0.00196   -0.01801
 41 Pd   -0.01563    0.02060   -0.01272
 42 Pd   -0.02477    0.02021   -0.01600
 43 Au   -0.04013    0.02469    0.00639
 44 Pd   -0.01626    0.02039   -0.00955
 45 Pd   -0.01229    0.02290   -0.01670
 46 Pd    0.01213    0.00102    0.02246
 47 Pd    0.01936   -0.00420    0.00607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274326   -0.017158   10.085028    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.034112    2.206082    9.987896    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600933    4.031875   10.842384    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.863608    1.809408   10.698253    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239552    3.683087   11.576092    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493564    1.479251   11.597928    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.953636    3.320195   12.492413    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141572    1.101872   12.487006    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714505    2.936007   13.270825    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909003    0.713041   13.246604    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382885    2.568941   14.091324    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595249    0.373929   14.068130    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053612    2.204882   14.940900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279293    0.011964   14.930148    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801152    1.845931   15.738567    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604498    4.027751   15.739134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528161    1.447185   16.520667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301419    3.647898   16.513965    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189386    1.092822   17.486764    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975966    3.293997   17.593320    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899435    0.713845   18.215775    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717977    2.940720   18.195984    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.525101    0.427879   18.923068    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357790    2.593175   18.893328    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888677    4.399782   10.070164    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685666    6.578934    9.991312    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.198228    8.384877   10.718022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381176    6.216545   10.855721    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878879    8.058367   11.585128    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056313    5.877487   11.589922    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550679    7.708705   12.477118    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761085    5.518605   12.468847    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273158    7.325019   13.270504    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499696    5.117196   13.287922    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963921    6.952085   14.070110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156543    4.778219   14.099116    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670243    6.588992   14.938188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863613    4.402533   14.949385    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381975    6.227155   15.749040    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.165297    8.418863   15.740507    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101252    5.830759   16.525481    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900624    8.035603   16.530161    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789435    5.475051   17.478037    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583972    7.692872   17.592364    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488140    5.111482   18.172963    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299214    7.323587   18.205735    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.101751    4.816851   18.922620    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952911    6.978403   18.895981    ( 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 16:15:14  -138.321073  -3.06
iter:   2 16:16:50  -139.195247  -3.18  -2.80
iter:   3 16:18:24  -138.271872  -3.48  -2.26
iter:   4 16:19:57  -138.243585  -4.64  -2.97
iter:   5 16:21:30  -138.242332c -5.15  -3.40
iter:   6 16:23:05  -138.241628c -5.29  -3.47
iter:   7 16:24:39  -138.241471c -5.43  -3.62
iter:   8 16:26:13  -138.241640c -5.66  -3.77
iter:   9 16:27:48  -138.241882c -6.09  -3.91
iter:  10 16:29:23  -138.241410c -6.09  -3.94
iter:  11 16:30:57  -138.241574c -6.32  -3.96
iter:  12 16:32:30  -138.241285c -6.56  -4.15c
iter:  13 16:34:08  -138.241259c -6.83  -4.32c
iter:  14 16:35:46  -138.241178c -7.07  -4.40c
iter:  15 16:37:26  -138.241181c -7.12  -4.53c
iter:  16 16:39:06  -138.241131c -7.25  -4.65c
iter:  17 16:40:47  -138.241249c -7.69c -4.57c

Converged after 17 iterations.

Dipole moment: (-162.619258, 0.771874, 0.095282) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.965303
Potential:      +37.875841
External:        +0.000000
XC:             +71.560186
Entropy (-ST):   -2.621804
Local:           -3.401071
--------------------------
Free energy:   -139.552151
Extrapolated:  -138.241249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42598    1.47987
  0   358     -0.40918    1.41265
  0   359     -0.39027    1.33128
  0   360     -0.36610    1.21979

  1   357     -0.35723    1.17717
  1   358     -0.34085    1.09687
  1   359     -0.32737    1.02976
  1   360     -0.31244    0.95517


Fermi level: -0.32141

No gap

Forces in eV/Ang:
  0 Pd   -0.00150    0.00178    0.01431
  1 Au    0.00318   -0.00691    0.02159
  2 Pd    0.00543   -0.00139    0.01901
  3 Au    0.00869    0.00292   -0.00088
  4 Pd   -0.00134   -0.00007    0.01257
  5 Pd    0.00348   -0.00975   -0.00457
  6 Au   -0.00835    0.00955    0.00579
  7 Pd   -0.01065   -0.00616    0.00204
  8 Pd    0.01002   -0.00124    0.00770
  9 Pd    0.00413   -0.00180    0.00276
 10 Pd    0.00429   -0.00772   -0.00752
 11 Pd    0.01348   -0.01124   -0.00589
 12 Pd    0.00042   -0.00386    0.00431
 13 Pd    0.00506   -0.00325    0.01145
 14 Au    0.00731    0.00147   -0.01101
 15 Pd    0.02044   -0.00739   -0.01241
 16 Pd    0.00236    0.01540    0.00482
 17 Pd   -0.01641    0.00720    0.00546
 18 Pd   -0.00811    0.00799   -0.02321
 19 Au   -0.01271    0.00813   -0.01542
 20 Pd   -0.00866    0.00969   -0.00604
 21 Pd   -0.00045    0.01117   -0.01097
 22 Pd   -0.00681    0.00700    0.01660
 23 Pd   -0.00590    0.00482   -0.00802
 24 Pd   -0.00578    0.00400    0.00741
 25 Au   -0.00064   -0.00489    0.03185
 26 Au   -0.00589   -0.01603    0.00010
 27 Pd   -0.00380   -0.00143    0.01548
 28 Pd    0.00672   -0.00402   -0.02353
 29 Pd    0.00956   -0.00301   -0.00226
 30 Pd    0.00273    0.00338    0.01458
 31 Pd    0.00667   -0.00663    0.01005
 32 Pd   -0.00386   -0.00806    0.00709
 33 Pd    0.00078    0.00134    0.00873
 34 Pd    0.01712   -0.00554   -0.01000
 35 Pd   -0.00646    0.00650    0.00009
 36 Au    0.01570   -0.00535    0.01524
 37 Pd    0.00422   -0.00713    0.01044
 38 Pd    0.00782   -0.01520   -0.01004
 39 Au    0.00535   -0.00936   -0.01508
 40 Pd   -0.01153    0.00430    0.00641
 41 Pd   -0.00921    0.00757    0.01518
 42 Pd   -0.00992    0.00158   -0.01593
 43 Au   -0.00896    0.01166   -0.01183
 44 Pd    0.00294   -0.00125   -0.01077
 45 Pd   -0.00700   -0.00116   -0.01030
 46 Pd   -0.01084    0.01422    0.00440
 47 Pd    0.00044    0.00321    0.00468

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.867    35.867   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    173.848   173.848   1.2% |
Hamiltonian:                                22.769     0.105   0.0% |
 Atomic:                                     5.124     3.333   0.0% |
  XC Correction:                             1.791     1.791   0.0% |
 Calculate atomic Hamiltonians:             11.697    11.697   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 5.767     5.767   0.0% |
LCAO initialization:                       135.258     0.420   0.0% |
 LCAO eigensolver:                           8.201     0.001   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.318     0.318   0.0% |
  Orbital Layouts:                           0.509     0.509   0.0% |
  Potential matrix:                          7.192     7.192   0.0% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                             124.717   124.717   0.9% |
 Set positions (LCAO WFS):                   1.920     0.453   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.961     0.961   0.0% |
  ST tci:                                    0.402     0.402   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.655     0.655   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               14037.228   681.175   4.7% |-|
 Davidson:                               11908.891  2517.099  17.4% |------|
  Apply H:                                1027.579  1013.071   7.0% |--|
   HMM T:                                   14.508    14.508   0.1% |
  Subspace diag:                          2013.091     0.036   0.0% |
   calc_h_matrix:                         1394.465   363.728   2.5% ||
    Apply H:                              1030.737  1014.485   7.0% |--|
     HMM T:                                 16.252    16.252   0.1% |
   diagonalize:                             36.256    36.256   0.3% |
   rotate_psi:                             582.333   582.333   4.0% |-|
  calc. matrices:                         4393.954  2350.047  16.2% |-----|
   Apply H:                               2043.907  2014.835  13.9% |-----|
    HMM T:                                  29.072    29.072   0.2% |
  diagonalize:                             827.909   827.909   5.7% |-|
  rotate_psi:                             1129.260  1129.260   7.8% |--|
 Density:                                  890.274     0.008   0.0% |
  Atomic density matrices:                   2.107     2.107   0.0% |
  Mix:                                     305.217   305.217   2.1% ||
  Multipole moments:                         0.166     0.166   0.0% |
  Pseudo density:                          582.777   582.770   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              511.143     2.496   0.0% |
  Atomic:                                   90.647    50.941   0.4% |
   XC Correction:                           39.706    39.706   0.3% |
  Calculate atomic Hamiltonians:           278.770   278.770   1.9% ||
  Communicate:                               0.474     0.474   0.0% |
  Poisson:                                   1.689     1.689   0.0% |
  XC 3D grid:                              137.067   137.067   0.9% |
 Orthonormalize:                            45.744     0.002   0.0% |
  calc_s_matrix:                             7.697     7.697   0.1% |
  inverse-cholesky:                          0.623     0.623   0.0% |
  projections:                              24.970    24.970   0.2% |
  rotate_psi_s:                             12.451    12.451   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      62.902    62.902   0.4% |
-------------------------------------------------------------------
Total:                                             14468.570 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 16:41:15 2023
