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

User:   lacmarco@node424.cluster
Date:   Fri Mar 24 16:44:25 2023
Arch:   x86_64
Pid:    31117
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: 224.00 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             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            APd                
          Pd             Pd             Au        
                   Au     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 16:48:40  -177.152238
iter:   2 16:50:14  -165.514216  -1.32  -1.21
iter:   3 16:51:46  -158.595917  -1.53  -1.27
iter:   4 16:53:17  -160.895996  -0.61  -1.32
iter:   5 16:54:49  -148.899353  -1.25  -1.54
iter:   6 16:56:22  -142.037298  -2.10  -1.73
iter:   7 16:57:54  -139.334471  -2.18  -1.83
iter:   8 16:59:26  -138.367336  -2.35  -1.88
iter:   9 17:00:58  -138.174137  -2.44  -1.96
iter:  10 17:02:30  -137.594377  -2.48  -2.02
iter:  11 17:04:02  -137.474341  -2.99  -2.18
iter:  12 17:05:34  -137.215548  -2.95  -2.24
iter:  13 17:07:06  -137.109363  -3.26  -2.39
iter:  14 17:08:38  -137.136955c -3.29  -2.46
iter:  15 17:10:10  -137.205943c -3.57  -2.54
iter:  16 17:11:42  -137.030196c -3.85  -2.48
iter:  17 17:13:11  -137.010588c -3.73  -2.72
iter:  18 17:14:43  -137.003213c -4.39  -2.90
iter:  19 17:16:13  -137.002053c -4.61  -2.93
iter:  20 17:17:46  -137.001350c -4.67  -2.97
iter:  21 17:19:20  -137.012845c -4.55  -3.04
iter:  22 17:20:52  -137.005839c -4.97  -3.03
iter:  23 17:22:24  -137.002512c -5.24  -3.12
iter:  24 17:23:55  -137.001566c -5.22  -3.25
iter:  25 17:25:25  -137.001185c -5.43  -3.34
iter:  26 17:26:57  -137.000681c -5.80  -3.60
iter:  27 17:28:29  -137.000878c -6.02  -3.67
iter:  28 17:29:59  -137.001171c -6.07  -3.71
iter:  29 17:31:30  -137.000526c -5.68  -3.65
iter:  30 17:33:00  -137.000335c -6.70  -4.06c
iter:  31 17:34:30  -137.000345c -6.41  -4.12c
iter:  32 17:36:02  -137.000230c -7.00  -4.30c
iter:  33 17:37:34  -137.000213c -7.20  -4.46c
iter:  34 17:39:05  -137.000198c -7.33  -4.55c
iter:  35 17:40:36  -137.000169c -7.62c -4.32c

Converged after 35 iterations.

Dipole moment: (-155.866630, 1.393916, 0.011835) |e|*Ang

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

Kinetic:       -226.790551
Potential:      +26.301852
External:        +0.000000
XC:             +68.237255
Entropy (-ST):   -2.604823
Local:           -3.446313
--------------------------
Free energy:   -138.302580
Extrapolated:  -137.000169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36281    1.52496
  0   358     -0.33927    1.43452
  0   359     -0.32717    1.38418
  0   360     -0.28386    1.18619

  1   357     -0.28543    1.19377
  1   358     -0.28376    1.18574
  1   359     -0.27173    1.12708
  1   360     -0.25431    1.04064


Fermi level: -0.24618

No gap

Forces in eV/Ang:
  0 Pd    0.09196    0.13425    0.28144
  1 Pd   -0.05140   -0.06798    0.44910
  2 Pd   -0.07482   -0.07248   -0.06477
  3 Au    0.08756   -0.06117   -0.34250
  4 Pd    0.11870   -0.19558   -0.32612
  5 Pd    0.05218    0.13647   -0.27482
  6 Pd   -0.13768    0.18883   -0.11620
  7 Pd   -0.03472    0.15671   -0.22680
  8 Pd    0.02579   -0.09179    0.18365
  9 Pd    0.07121    0.03619   -0.14507
 10 Pd   -0.09625   -0.11585    0.10628
 11 Pd    0.10390    0.28455    0.02467
 12 Au   -0.19453    0.12077   -0.38325
 13 Pd   -0.19662   -0.01728    0.02851
 14 Pd    0.37437    0.33502   -0.27879
 15 Pd   -0.07711   -0.01067    0.14769
 16 Pd    0.17522    0.08941    0.06258
 17 Pd   -0.20511    0.04753    0.14253
 18 Pd   -0.39091   -0.09606    0.44627
 19 Au    0.03820    0.27377    0.79430
 20 Au   -0.08329    0.10939    0.80268
 21 Pd    0.23921    0.06341   -0.03364
 22 Pd    0.12486    0.12525   -0.29232
 23 Pd   -0.10917    0.04402   -0.47501
 24 Pd    0.05153    0.08726    0.42402
 25 Pd   -0.13841   -0.12499    0.24833
 26 Pd   -0.02793    0.04341    0.03902
 27 Au    0.31617   -0.10927   -0.68764
 28 Pd   -0.09696   -0.02705   -0.37904
 29 Pd    0.08824   -0.05227   -0.34936
 30 Au   -0.28603    0.41484   -0.03912
 31 Pd   -0.27021   -0.11703   -0.20882
 32 Pd    0.15358    0.08607    0.02441
 33 Au    0.01579   -0.36199    0.31827
 34 Au    0.05765   -0.23086   -0.29804
 35 Pd   -0.01053   -0.03996    0.07189
 36 Pd    0.11655   -0.09698    0.13217
 37 Pd    0.21313    0.05054   -0.20876
 38 Pd   -0.11781   -0.05343    0.16697
 39 Au   -0.44511   -0.17589   -0.08770
 40 Pd   -0.09435   -0.25357    0.24523
 41 Au    0.54669   -0.12806    0.24261
 42 Pd    0.23014   -0.10338    0.30633
 43 Pd    0.19615   -0.04890    0.28068
 44 Pd    0.01284   -0.01458   -0.18843
 45 Pd   -0.11811   -0.18962    0.04104
 46 Pd   -0.16106    0.12602   -0.35698
 47 Pd   -0.07936   -0.09928   -0.25458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290082    0.013425   10.028144    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070932    2.191847   10.044910    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580624    4.023601   10.812910    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801677    1.826087   10.785136    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292756    3.644850   11.606161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490917    1.479410   11.611291    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959897    3.316850   12.446540    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175007    1.114994   12.435480    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693092    2.922348   13.295911    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902448    0.736501   13.263040    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373667    2.553501   14.107561    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598497    0.394896   14.099400    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.056619    2.210722   14.877995    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261224   -0.001728   14.919171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.830358    1.865706   15.707827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580396    4.029782   15.750475    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503222    1.474704   16.561351    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.260375    3.669161   16.569346    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.139388    1.089716   17.419106    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977485    3.325344   17.453909    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886999    0.743821   18.274135    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714434    2.937867   18.190502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600593    0.378966   18.984021    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372376    2.569488   18.965752    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876412    4.406016   10.042402    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652603    6.583436   10.024833    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175686    8.432480   10.823289    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414909    6.218568   10.750623    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861562    8.058993   11.600870    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084896    5.857826   11.603837    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535435    7.736742   12.454248    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741830    5.484910   12.437278    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296244    7.337423   13.279987    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.487279    5.093973   13.309373    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979430    6.939290   14.067129    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177426    4.759735   14.104122    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678100    6.586237   14.929536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892571    4.402344   14.895444    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371511    6.224152   15.752403    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.133968    8.410550   15.726936    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.066637    5.837696   16.579616    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.925927    8.048892   16.579354    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791865    5.486274   17.405113    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583652    7.690367   17.402548    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486984    5.128713   18.175023    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269075    7.309855   18.197970    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162373    4.776333   18.977554    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965730    6.952448   18.987795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:42:51  -145.191016  -1.29
iter:   2 17:44:32  -153.266873  -1.46  -1.82
iter:   3 17:46:07  -145.629564  -1.71  -1.70
iter:   4 17:47:41  -138.408525  -2.49  -1.83
iter:   5 17:49:16  -137.858488  -2.65  -2.29
iter:   6 17:50:49  -137.639072  -3.24  -2.35
iter:   7 17:52:22  -137.534203c -3.38  -2.46
iter:   8 17:53:53  -137.510680c -3.33  -2.58
iter:   9 17:55:28  -137.422712c -3.81  -2.61
iter:  10 17:57:03  -137.417621c -4.22  -2.91
iter:  11 17:58:39  -137.414410c -4.64  -2.99
iter:  12 18:00:14  -137.411459c -4.43  -3.07
iter:  13 18:01:50  -137.412726c -4.62  -3.25
iter:  14 18:03:25  -137.415319c -5.20  -3.38
iter:  15 18:05:05  -137.412885c -5.19  -3.30
iter:  16 18:06:43  -137.410510c -5.25  -3.43
iter:  17 18:08:36  -137.410518c -5.27  -3.63
iter:  18 18:10:15  -137.410228c -5.68  -3.70
iter:  19 18:11:54  -137.410115c -6.08  -3.78
iter:  20 18:13:33  -137.410009c -6.27  -3.88
iter:  21 18:15:11  -137.409914c -6.27  -3.98
iter:  22 18:16:50  -137.409853c -6.37  -3.93
iter:  23 18:18:29  -137.409867c -6.90  -4.02c
iter:  24 18:20:10  -137.409763c -6.90  -4.15c
iter:  25 18:21:50  -137.409848c -6.70  -4.21c
iter:  26 18:23:29  -137.409886c -6.87  -4.38c
iter:  27 18:25:09  -137.409865c -7.40  -4.56c
iter:  28 18:26:48  -137.409914c -7.54c -4.61c

Converged after 28 iterations.

Dipole moment: (-157.411868, 1.230253, 0.013397) |e|*Ang

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

Kinetic:       -232.602048
Potential:      +30.758845
External:        +0.000000
XC:             +69.203653
Entropy (-ST):   -2.596712
Local:           -3.472008
--------------------------
Free energy:   -138.708271
Extrapolated:  -137.409914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37034    1.51083
  0   358     -0.34995    1.43161
  0   359     -0.33614    1.37379
  0   360     -0.29616    1.19058

  1   357     -0.29702    1.19473
  1   358     -0.29297    1.17515
  1   359     -0.28097    1.11644
  1   360     -0.26821    1.05312


Fermi level: -0.25757

No gap

Forces in eV/Ang:
  0 Pd    0.05193    0.02405    0.11887
  1 Pd    0.02834   -0.02805    0.16938
  2 Pd    0.04560    0.01335    0.03697
  3 Au    0.07704   -0.02631   -0.18407
  4 Pd   -0.08186    0.05005   -0.18117
  5 Pd   -0.07227    0.17905   -0.21486
  6 Pd    0.00534    0.03867   -0.01537
  7 Pd   -0.03130    0.01282    0.02301
  8 Pd   -0.04039   -0.04116   -0.13971
  9 Pd    0.07829    0.02429   -0.03283
 10 Pd   -0.02292   -0.05810    0.00333
 11 Pd   -0.07998   -0.00536    0.01335
 12 Au    0.07207    0.02605    0.20641
 13 Pd   -0.09284   -0.01438    0.01478
 14 Pd   -0.14719   -0.06807    0.14258
 15 Pd   -0.02701    0.01012    0.10042
 16 Pd    0.06961   -0.00936   -0.07013
 17 Pd    0.05987   -0.07321   -0.08812
 18 Pd    0.04506   -0.01330    0.19719
 19 Au    0.08584   -0.15875    0.26030
 20 Au   -0.09942    0.05113    0.15140
 21 Pd    0.03859   -0.02076   -0.00000
 22 Pd    0.09433    0.10428   -0.10196
 23 Pd   -0.05963    0.06376   -0.15411
 24 Pd    0.02010   -0.00253    0.13376
 25 Pd    0.00477   -0.07704    0.16818
 26 Pd    0.01002   -0.01273    0.00177
 27 Au    0.03176   -0.10215   -0.16555
 28 Pd   -0.09513    0.04586   -0.25196
 29 Pd   -0.10248    0.01953   -0.26539
 30 Au    0.02349   -0.15131    0.02313
 31 Pd    0.10760    0.00986   -0.00686
 32 Pd   -0.14528   -0.09252   -0.18417
 33 Au    0.03606    0.10960   -0.19341
 34 Au    0.06864    0.08503    0.08201
 35 Pd   -0.04171    0.03477    0.00699
 36 Pd    0.03036   -0.02614   -0.04108
 37 Pd    0.01138   -0.02175    0.07867
 38 Pd   -0.06122   -0.04769    0.00040
 39 Au    0.17217    0.14503    0.20624
 40 Pd    0.10958    0.00729   -0.12216
 41 Au   -0.13351    0.01460   -0.12006
 42 Pd    0.11254   -0.07092    0.19413
 43 Pd    0.17464   -0.04801    0.24678
 44 Pd   -0.03821    0.02774   -0.00467
 45 Pd   -0.02062    0.01700    0.06121
 46 Pd   -0.20391    0.09209   -0.04380
 47 Pd   -0.06411   -0.04105   -0.14700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298070    0.019273   10.048092    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072908    2.187102   10.074462    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583990    4.023401   10.815543    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.812381    1.821697   10.756435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286347    3.645883   11.578169    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484026    1.502716   11.580718    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957267    3.325620   12.442089    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170679    1.120109   12.432744    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689162    2.915574   13.284530    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912910    0.740077   13.255951    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368836    2.544260   14.110427    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591953    0.400968   14.101477    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060149    2.216480   14.892185    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246188   -0.003749   14.921499    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.822610    1.865919   15.717299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575555    4.030668   15.765216    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515149    1.475750   16.554943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.262288    3.662055   16.562793    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.135280    1.085970   17.451715    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988021    3.313939   17.501767    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873881    0.752129   18.309961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724378    2.937023   18.189713    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.614113    0.393613   18.965716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363120    2.577680   18.937306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879877    4.407777   10.067367    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649893    6.571855   10.049543    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176156    8.432069   10.824402    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425891    6.204534   10.715906    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848606    8.063509   11.563688    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075457    5.858793   11.565843    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.531365    7.729480   12.455928    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747576    5.483273   12.431610    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283532    7.329053   13.259879    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.491698    5.097791   13.295119    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.988489    6.943425   14.069349    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172496    4.762702   14.106593    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684242    6.581028   14.928023    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.898847    4.401087   14.899382    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361874    6.217544   15.756364    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.142863    8.422711   15.748038    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076729    5.832568   16.571651    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.923757    8.047528   16.571561    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.809900    5.475886   17.434096    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.607863    7.683829   17.436842    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482993    5.131486   18.170079    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263990    7.307317   18.205806    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.135699    4.789630   18.964264    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956669    6.945511   18.965318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:29:10  -140.262465  -1.82
iter:   2 18:30:47  -141.461697  -1.95  -2.04
iter:   3 18:32:22  -141.348939  -2.26  -2.04
iter:   4 18:33:58  -137.672776  -2.94  -1.99
iter:   5 18:35:35  -137.581112  -3.53  -2.71
iter:   6 18:37:12  -137.552579c -3.95  -2.81
iter:   7 18:38:50  -137.543917c -4.23  -2.95
iter:   8 18:40:38  -137.539496c -4.20  -3.05
iter:   9 18:42:48  -137.538633c -4.69  -3.20
iter:  10 18:44:31  -137.541812c -5.05  -3.30
iter:  11 18:46:12  -137.540646c -5.10  -3.26
iter:  12 18:47:58  -137.537031c -5.08  -3.35
iter:  13 18:49:35  -137.537219c -5.55  -3.59
iter:  14 18:51:13  -137.536910c -5.90  -3.72
iter:  15 18:52:53  -137.536742c -5.87  -3.79
iter:  16 18:54:33  -137.536838c -5.83  -3.94
iter:  17 18:56:12  -137.537164c -6.19  -3.98
iter:  18 18:57:50  -137.536544c -6.53  -3.85
iter:  19 18:59:25  -137.536672c -6.73  -4.17c
iter:  20 19:01:01  -137.536581c -6.85  -4.23c
iter:  21 19:02:32  -137.536572c -7.02  -4.35c
iter:  22 19:04:06  -137.536559c -7.19  -4.45c
iter:  23 19:05:44  -137.536606c -7.33  -4.53c
iter:  24 19:07:24  -137.536516c -7.34  -4.35c
iter:  25 19:09:05  -137.536579c -7.76c -4.67c

Converged after 25 iterations.

Dipole moment: (-157.416052, 1.123548, 0.012437) |e|*Ang

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

Kinetic:       -236.178137
Potential:      +33.639024
External:        +0.000000
XC:             +69.751145
Entropy (-ST):   -2.581562
Local:           -3.457830
--------------------------
Free energy:   -138.827360
Extrapolated:  -137.536579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37969    1.51252
  0   358     -0.35646    1.42193
  0   359     -0.34459    1.37193
  0   360     -0.30635    1.19687

  1   357     -0.30490    1.18989
  1   358     -0.29932    1.16287
  1   359     -0.28633    1.09902
  1   360     -0.27786    1.05697


Fermi level: -0.26646

No gap

Forces in eV/Ang:
  0 Pd    0.01399   -0.03250    0.06192
  1 Pd    0.05928   -0.00720    0.02836
  2 Pd    0.03150    0.02488   -0.02330
  3 Au    0.00488   -0.00025   -0.12843
  4 Pd   -0.05049    0.05436   -0.06308
  5 Pd   -0.00712   -0.00038   -0.08101
  6 Pd   -0.01030   -0.00170    0.10567
  7 Pd   -0.03923    0.00461    0.18922
  8 Pd   -0.01855    0.01979   -0.05875
  9 Pd   -0.03495   -0.00061   -0.00225
 10 Pd   -0.00346    0.03984   -0.07933
 11 Pd   -0.04116   -0.04214   -0.07925
 12 Au    0.04526   -0.02947    0.13731
 13 Pd    0.07856   -0.02837    0.05169
 14 Pd   -0.08908   -0.05093    0.12830
 15 Pd    0.01056   -0.02185   -0.07225
 16 Pd   -0.01664   -0.07964   -0.09642
 17 Pd    0.11044   -0.01733   -0.09524
 18 Pd    0.08189   -0.01505    0.09784
 19 Au   -0.01235   -0.01921    0.14114
 20 Au    0.00583   -0.03743    0.12144
 21 Pd   -0.01490   -0.05219    0.04010
 22 Pd    0.02959    0.03571   -0.08158
 23 Pd   -0.01655    0.07648   -0.01058
 24 Pd    0.01310   -0.03700   -0.00787
 25 Pd    0.04703   -0.03053    0.04154
 26 Pd   -0.00136   -0.01323   -0.02041
 27 Au   -0.03674   -0.02260   -0.13768
 28 Pd   -0.01238    0.00188   -0.09564
 29 Pd   -0.03022    0.03859   -0.07794
 30 Au   -0.03246    0.00038    0.00593
 31 Pd    0.00575    0.05026    0.13363
 32 Pd   -0.00894   -0.00357   -0.00873
 33 Au    0.01773   -0.00264   -0.09125
 34 Au   -0.04779    0.04658   -0.08769
 35 Pd   -0.00078    0.02199   -0.06421
 36 Pd   -0.00473   -0.01580    0.03968
 37 Pd   -0.01202   -0.01727    0.09247
 38 Pd    0.05249    0.03629   -0.04755
 39 Au    0.01409    0.03662    0.02949
 40 Pd    0.07213   -0.04097   -0.10580
 41 Au    0.00496    0.00937   -0.01423
 42 Pd    0.00655    0.02697    0.09299
 43 Pd   -0.01957   -0.00173    0.11213
 44 Pd   -0.00582    0.01241    0.05795
 45 Pd    0.03423    0.04467    0.03313
 46 Pd   -0.13513    0.03846   -0.02385
 47 Pd   -0.03306    0.00041   -0.08881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304207    0.018242   10.067878    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081777    2.183480   10.094890    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589124    4.026189   10.812520    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818217    1.819297   10.722890    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277707    3.652170   11.554580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480815    1.513260   11.554036    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953304    3.330787   12.454501    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162906    1.124421   12.456839    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685182    2.914830   13.273402    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912687    0.741773   13.251326    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365431    2.545212   14.101119    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584463    0.400181   14.091024    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066107    2.215714   14.913777    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249651   -0.008850   14.930231    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810480    1.862068   15.736805    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574383    4.027729   15.762046    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519245    1.465505   16.539041    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276980    3.657226   16.547833    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.141521    1.081309   17.483424    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990772    3.309488   17.549393    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868695    0.751092   18.350067    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728609    2.929755   18.194887    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.625041    0.405878   18.943604    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355933    2.592490   18.919632    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883683    4.403995   10.080457    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654231    6.561554   10.067898    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175854    8.430432   10.822277    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.428153    6.194583   10.675068    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840693    8.065281   11.531193    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068256    5.864246   11.535910    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.522073    7.730973   12.457047    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747875    5.488725   12.446649    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278814    7.326127   13.250937    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496182    5.095158   13.279528    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.985706    6.949437   14.054378    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170331    4.766655   14.098973    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687182    6.575670   14.934569    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.901781    4.398603   14.912221    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364489    6.219665   15.752739    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.143803    8.431006   15.759735    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090221    5.821959   16.555663    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.929291    8.047025   16.568936    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.820345    5.474642   17.462220    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.616592    7.680494   17.469579    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480707    5.134233   18.174607    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265741    7.310848   18.214138    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.103859    4.801772   18.951856    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947466    6.941806   18.940902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:11:29  -138.675309  -2.01
iter:   2 19:13:08  -138.324446  -2.32  -2.21
iter:   3 19:14:44  -137.717441  -3.09  -2.38
iter:   4 19:16:19  -137.696490  -3.64  -2.66
iter:   5 19:17:54  -137.617955c -4.01  -2.70
iter:   6 19:19:32  -137.608613c -4.13  -3.00
iter:   7 19:21:13  -137.605703c -4.45  -3.13
iter:   8 19:22:55  -137.604628c -4.62  -3.24
iter:   9 19:24:35  -137.604004c -5.07  -3.35
iter:  10 19:26:16  -137.606196c -4.85  -3.46
iter:  11 19:27:58  -137.603230c -5.33  -3.40
iter:  12 19:29:56  -137.603328c -5.66  -3.64
iter:  13 19:31:38  -137.602771c -5.99  -3.82
iter:  14 19:33:27  -137.602764c -5.86  -3.84
iter:  15 19:35:03  -137.602790c -5.96  -4.05c
iter:  16 19:36:38  -137.602723c -6.49  -4.20c
iter:  17 19:38:24  -137.602805c -6.69  -4.21c
iter:  18 19:40:01  -137.602742c -6.86  -4.13c
iter:  19 19:41:37  -137.602624c -6.80  -4.38c
iter:  20 19:43:13  -137.602700c -7.25  -4.47c
iter:  21 19:44:47  -137.602697c -7.42c -4.61c

Converged after 21 iterations.

Dipole moment: (-157.172314, 1.390826, 0.012614) |e|*Ang

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

Kinetic:       -239.371455
Potential:      +36.184293
External:        +0.000000
XC:             +70.321248
Entropy (-ST):   -2.567280
Local:           -3.453143
--------------------------
Free energy:   -138.886337
Extrapolated:  -137.602697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39298    1.51414
  0   358     -0.36619    1.40896
  0   359     -0.35952    1.38082
  0   360     -0.32013    1.20130

  1   357     -0.31821    1.19208
  1   358     -0.30904    1.14755
  1   359     -0.29688    1.08759
  1   360     -0.28985    1.05262


Fermi level: -0.27932

No gap

Forces in eV/Ang:
  0 Pd    0.01427   -0.02529    0.01860
  1 Pd    0.02375   -0.00922    0.00680
  2 Pd   -0.02614    0.00587   -0.05228
  3 Au   -0.01075    0.00509   -0.02337
  4 Pd    0.02916    0.00693   -0.00859
  5 Pd    0.01111   -0.06338   -0.00454
  6 Pd   -0.00634   -0.01500    0.08761
  7 Pd   -0.01926    0.01109    0.12446
  8 Pd   -0.03717   -0.00461   -0.00749
  9 Pd   -0.05136    0.02748   -0.01129
 10 Pd    0.01725    0.02025   -0.06638
 11 Pd   -0.01516   -0.01928   -0.06921
 12 Au    0.01210   -0.00183    0.07487
 13 Pd    0.04929   -0.02104    0.04541
 14 Pd   -0.00999   -0.03488    0.05892
 15 Pd    0.04147   -0.03258   -0.05797
 16 Pd    0.00974   -0.01420   -0.08799
 17 Pd    0.02178    0.00447   -0.05529
 18 Pd    0.03804    0.00994    0.03565
 19 Au   -0.03483    0.04087    0.06768
 20 Au    0.04776   -0.04681    0.05950
 21 Pd   -0.04171   -0.01378    0.01088
 22 Pd   -0.00437   -0.00300    0.00888
 23 Pd    0.01855    0.04000    0.01991
 24 Pd    0.01494   -0.02671   -0.02066
 25 Pd    0.03169   -0.01043   -0.04216
 26 Pd   -0.03071    0.00514   -0.01138
 27 Au   -0.03141    0.04411   -0.05280
 28 Pd    0.01984   -0.00071   -0.01245
 29 Pd    0.00748    0.00522    0.00794
 30 Au    0.00564    0.02040    0.04574
 31 Pd   -0.03547    0.01158    0.09722
 32 Pd   -0.00835    0.01529   -0.00155
 33 Au   -0.00745    0.04386   -0.02680
 34 Au   -0.05797    0.02823   -0.05125
 35 Pd    0.03195   -0.01136   -0.08615
 36 Pd   -0.00599    0.00777    0.05514
 37 Pd   -0.02122   -0.00607    0.08238
 38 Pd    0.05846    0.01334   -0.02000
 39 Au    0.04122   -0.05210   -0.00042
 40 Pd    0.02643   -0.00635   -0.06833
 41 Au   -0.01349   -0.01987   -0.05756
 42 Pd   -0.03124    0.01444    0.00757
 43 Pd   -0.04989    0.00809   -0.00129
 44 Pd   -0.01054    0.00049   -0.00904
 45 Pd    0.03494    0.03963   -0.01590
 46 Pd   -0.02943    0.00723   -0.00222
 47 Pd   -0.01193   -0.00313   -0.00584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309140    0.015644   10.078813    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087386    2.180431   10.106235    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587028    4.027503   10.804802    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820003    1.818627   10.706615    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278976    3.654459   11.542733    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480523    1.510912   11.541694    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950881    3.331607   12.468737    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157640    1.128069   12.479039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678344    2.912670   13.268095    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907301    0.746750   13.247239    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366148    2.546487   14.090286    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579626    0.398730   14.079288    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069514    2.216483   14.931212    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254460   -0.013349   14.939064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805503    1.856736   15.750799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579062    4.022592   15.755945    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523907    1.461551   16.521961    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283367    3.655590   16.535697    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.147049    1.080905   17.501889    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988360    3.312642   17.579102    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871894    0.745837   18.374811    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725696    2.926136   18.197381    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.629405    0.410933   18.936358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355194    2.602956   18.912860    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887334    4.399795   10.085427    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659022    6.555568   10.070678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171461    8.430790   10.820443    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.426566    6.196022   10.651471    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839329    8.066346   11.515127    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066165    5.866285   11.523200    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.519740    7.733441   12.464059    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743568    5.491117   12.462486    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274505    7.326270   13.245171    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496917    5.101045   13.270154    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.978548    6.955213   14.043818    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173508    4.766382   14.085575    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688231    6.574542   14.943754    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900809    4.397036   14.927195    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371497    6.220767   15.750032    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.150900    8.427355   15.765917    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098627    5.817480   16.541325    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.928904    8.043671   16.559076    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.821728    5.474420   17.475065    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.616011    7.679676   17.483092    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478004    5.135383   18.173169    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270029    7.316558   18.215159    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.087696    4.808014   18.945967    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.942020    6.939171   18.930354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:47:40  -137.778591  -2.46
iter:   2 19:49:21  -137.790531  -3.05  -2.67
iter:   3 19:50:55  -137.857730c -3.51  -2.68
iter:   4 19:52:43  -137.637113c -3.92  -2.55
iter:   5 19:54:24  -137.629298c -4.51  -3.12
iter:   6 19:56:05  -137.627591c -4.62  -3.26
iter:   7 19:57:52  -137.626308c -4.86  -3.38
iter:   8 19:59:51  -137.626062c -5.14  -3.49
iter:   9 20:01:32  -137.625341c -5.39  -3.60
iter:  10 20:03:13  -137.627725c -5.38  -3.78
iter:  11 20:04:50  -137.625035c -5.66  -3.48
iter:  12 20:06:29  -137.625179c -6.19  -4.00
iter:  13 20:08:06  -137.624949c -6.44  -4.09c
iter:  14 20:09:43  -137.625078c -6.31  -4.13c
iter:  15 20:11:18  -137.625026c -6.51  -4.33c
iter:  16 20:12:54  -137.625046c -6.97  -4.47c
iter:  17 20:14:30  -137.625104c -7.09  -4.49c
iter:  18 20:16:22  -137.625044c -7.37  -4.28c
iter:  19 20:17:59  -137.625034c -7.37  -4.59c
iter:  20 20:19:37  -137.625091c -7.74c -4.71c

Converged after 20 iterations.

Dipole moment: (-156.887766, 1.770923, 0.013311) |e|*Ang

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

Kinetic:       -241.398202
Potential:      +37.834442
External:        +0.000000
XC:             +70.667050
Entropy (-ST):   -2.559478
Local:           -3.448642
--------------------------
Free energy:   -138.904830
Extrapolated:  -137.625091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40235    1.51602
  0   358     -0.37288    1.39993
  0   359     -0.36943    1.38531
  0   360     -0.33003    1.20630

  1   357     -0.32834    1.19820
  1   358     -0.31529    1.13478
  1   359     -0.30444    1.08118
  1   360     -0.29730    1.04563


Fermi level: -0.28817

No gap

Forces in eV/Ang:
  0 Pd    0.00112    0.00010    0.00080
  1 Pd   -0.00398   -0.00531    0.00873
  2 Pd   -0.00815   -0.01079   -0.01450
  3 Au   -0.00500   -0.00756    0.02472
  4 Pd    0.01307    0.00243    0.00484
  5 Pd    0.00853   -0.03463    0.01719
  6 Pd    0.00986   -0.01379    0.01566
  7 Pd    0.00487    0.00650    0.01788
  8 Pd   -0.00447    0.01343    0.01731
  9 Pd   -0.04225    0.01651    0.00160
 10 Pd    0.00274    0.02463   -0.04816
 11 Pd   -0.00630    0.00793   -0.02633
 12 Au    0.00890   -0.02196    0.05248
 13 Pd    0.03728   -0.00614    0.03634
 14 Pd    0.02296   -0.01223    0.00597
 15 Pd    0.02111   -0.01513   -0.03600
 16 Pd   -0.00149    0.00726    0.00115
 17 Pd   -0.02000    0.02684   -0.00456
 18 Pd    0.01522    0.01470   -0.00475
 19 Au   -0.02639    0.01453    0.03256
 20 Au    0.03433   -0.00071    0.01143
 21 Pd   -0.01600    0.00377   -0.00827
 22 Pd   -0.01006   -0.01469    0.00072
 23 Pd    0.00787    0.00108    0.00215
 24 Pd   -0.00302   -0.00668    0.00318
 25 Pd    0.00206    0.00877   -0.02530
 26 Pd   -0.00755    0.00978    0.00132
 27 Au   -0.00370    0.01364    0.00147
 28 Pd    0.02023   -0.01099    0.02049
 29 Pd    0.01379   -0.00659    0.01992
 30 Au    0.00107   -0.00284    0.01211
 31 Pd   -0.02002   -0.00629    0.01323
 32 Pd    0.00319    0.02183    0.00591
 33 Au   -0.02016    0.00712   -0.00979
 34 Au   -0.02867    0.00658   -0.04058
 35 Pd    0.00584   -0.01009   -0.04829
 36 Pd    0.00092   -0.00619    0.03265
 37 Pd    0.00628   -0.00237    0.04424
 38 Pd    0.03370   -0.01417   -0.01105
 39 Au    0.01104   -0.02062   -0.02068
 40 Pd   -0.02214   -0.00964    0.00187
 41 Au    0.01112    0.00516    0.00025
 42 Pd   -0.02752    0.00137   -0.02924
 43 Pd   -0.03597    0.01610   -0.04394
 44 Pd   -0.01194    0.00184   -0.03967
 45 Pd    0.00105    0.01129   -0.02316
 46 Pd    0.01807    0.00899   -0.00042
 47 Pd    0.01028   -0.01200    0.01996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310007    0.015334   10.080526    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087765    2.179371   10.109002    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586082    4.026498   10.802359    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819877    1.817583   10.707033    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280216    3.655398   11.541359    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481166    1.507163   11.541542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951880    3.330092   12.472355    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157470    1.129216   12.484148    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676821    2.913928   13.268791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901895    0.749364   13.246918    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366525    2.549439   14.083178    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577883    0.399254   14.074766    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071433    2.213960   14.940695    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259272   -0.014672   14.944494    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806724    1.854115   15.754013    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582064    4.020227   15.751207    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524421    1.461788   16.519707    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282209    3.658245   16.533209    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.150019    1.082603   17.504055    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985259    3.313883   17.587068    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876001    0.745247   18.379221    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723440    2.925992   18.196744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.629042    0.410146   18.935312    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355859    2.604595   18.912010    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887457    4.398413   10.086636    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659976    6.555659   10.068550    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170114    8.431902   10.820352    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425828    6.197445   10.648578    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841241    8.065370   11.514842    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067056    5.865887   11.523176    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.519857    7.732490   12.466437    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741317    5.490809   12.466123    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273680    7.328442   13.244429    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.494758    5.103263   13.266818    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974511    6.957208   14.038229    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174405    4.765340   14.078206    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688503    6.573619   14.948477    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.901336    4.396435   14.934733    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376191    6.219082   15.748252    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.154051    8.425225   15.765103    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097543    5.815980   16.539130    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.929271    8.044050   16.557297    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818928    5.474360   17.473746    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.612233    7.681331   17.480352    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476101    5.135870   18.168444    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270676    7.318797   18.212775    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.087127    4.810133   18.945275    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.942374    6.937338   18.930997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:21:58  -137.640165  -3.40
iter:   2 20:23:34  -137.645139  -4.12  -3.19
iter:   3 20:25:11  -137.663113c -4.47  -3.18
iter:   4 20:26:47  -137.630296c -4.85  -2.96
iter:   5 20:28:44  -137.629671c -5.55  -3.55
iter:   6 20:30:39  -137.629213c -5.73  -3.70
iter:   7 20:32:26  -137.629088c -5.78  -3.83
iter:   8 20:33:55  -137.629256c -6.05  -4.00c
iter:   9 20:35:38  -137.629290c -6.40  -4.13c
iter:  10 20:37:33  -137.629251c -6.38  -4.00c
iter:  11 20:39:04  -137.629299c -6.74  -4.08c
iter:  12 20:40:38  -137.629155c -6.82  -4.32c
iter:  13 20:42:19  -137.629147c -7.22  -4.49c
iter:  14 20:43:51  -137.629144c -7.47c -4.61c

Converged after 14 iterations.

Dipole moment: (-156.786507, 1.913082, 0.013609) |e|*Ang

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

Kinetic:       -241.562279
Potential:      +37.973204
External:        +0.000000
XC:             +70.688731
Entropy (-ST):   -2.559864
Local:           -3.448868
--------------------------
Free energy:   -138.909076
Extrapolated:  -137.629144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40439    1.51848
  0   358     -0.37425    1.39991
  0   359     -0.37025    1.38298
  0   360     -0.33148    1.20670

  1   357     -0.32978    1.19856
  1   358     -0.31634    1.13324
  1   359     -0.30524    1.07836
  1   360     -0.29786    1.04161


Fermi level: -0.28954

No gap

Forces in eV/Ang:
  0 Pd   -0.00208    0.00487   -0.00108
  1 Pd   -0.00688    0.00080   -0.00338
  2 Pd   -0.00466   -0.00972   -0.00546
  3 Au    0.00289   -0.00417    0.02506
  4 Pd    0.00170    0.00253   -0.00787
  5 Pd    0.00158   -0.01382    0.01260
  6 Pd    0.00798   -0.00878    0.01958
  7 Pd   -0.00296    0.00593    0.01128
  8 Pd   -0.00204    0.00485    0.01013
  9 Pd   -0.01073    0.01848    0.00429
 10 Pd    0.01017   -0.00145   -0.00959
 11 Pd    0.00742    0.00687   -0.00164
 12 Au   -0.00806    0.01310    0.01751
 13 Pd   -0.00302    0.00644    0.01115
 14 Pd    0.02096    0.00198    0.00220
 15 Pd    0.00912   -0.01239   -0.01723
 16 Pd    0.00999    0.01443   -0.00247
 17 Pd   -0.02033    0.00623   -0.00468
 18 Pd    0.00337    0.00462    0.00419
 19 Au   -0.00533   -0.00492    0.01782
 20 Au    0.00843   -0.00083   -0.00575
 21 Pd    0.00679    0.01002   -0.01110
 22 Pd    0.00685   -0.00462    0.00441
 23 Pd   -0.00441    0.00238   -0.00551
 24 Pd   -0.00078   -0.00416    0.00591
 25 Pd   -0.00496    0.00175   -0.00398
 26 Pd    0.00387   -0.00307   -0.00204
 27 Au    0.00550   -0.00001    0.01012
 28 Pd    0.01196   -0.00695    0.01320
 29 Pd    0.00193   -0.00507   -0.00295
 30 Au   -0.00152   -0.00173    0.00870
 31 Pd   -0.00739   -0.00680   -0.00306
 32 Pd   -0.01098    0.00683   -0.00443
 33 Au   -0.01132    0.00415   -0.00590
 34 Au    0.01232   -0.00852   -0.00114
 35 Pd    0.00660   -0.02093   -0.01439
 36 Pd   -0.00573    0.00175    0.00303
 37 Pd   -0.00661    0.00153    0.01686
 38 Pd    0.00875   -0.00735   -0.01686
 39 Au    0.01371   -0.01515    0.00430
 40 Pd   -0.00952    0.00029   -0.00345
 41 Au   -0.00218   -0.00013   -0.00479
 42 Pd   -0.01160   -0.00692   -0.02139
 43 Pd   -0.00209    0.00786   -0.02894
 44 Pd   -0.00691    0.00220   -0.02546
 45 Pd   -0.00890    0.00897   -0.01558
 46 Pd   -0.00956    0.01425    0.01028
 47 Pd    0.00575   -0.00437    0.01167

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.561    37.561   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    159.384   159.384   1.1% |
Hamiltonian:                                24.326     0.097   0.0% |
 Atomic:                                     6.581     5.082   0.0% |
  XC Correction:                             1.498     1.498   0.0% |
 Calculate atomic Hamiltonians:             11.705    11.705   0.1% |
 Communicate:                                0.094     0.094   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.777     5.777   0.0% |
LCAO initialization:                       137.596     0.413   0.0% |
 LCAO eigensolver:                           8.520     0.003   0.0% |
  Calculate projections:                     0.084     0.084   0.0% |
  DenseAtomicCorrection:                     0.073     0.073   0.0% |
  Distribute overlap matrix:                 0.086     0.086   0.0% |
  Orbital Layouts:                           0.876     0.876   0.0% |
  Potential matrix:                          7.339     7.339   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             126.757   126.757   0.9% |
 Set positions (LCAO WFS):                   1.906     0.476   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.944     0.944   0.0% |
  ST tci:                                    0.389     0.389   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.927     0.927   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               13969.572   605.056   4.2% |-|
 Davidson:                               11904.028  2512.606  17.5% |------|
  Apply H:                                1018.074  1004.484   7.0% |--|
   HMM T:                                   13.590    13.590   0.1% |
  Subspace diag:                          2028.961     0.036   0.0% |
   calc_h_matrix:                         1403.837   362.615   2.5% ||
    Apply H:                              1041.222  1025.868   7.1% |--|
     HMM T:                                 15.354    15.354   0.1% |
   diagonalize:                             41.282    41.282   0.3% |
   rotate_psi:                             583.806   583.806   4.1% |-|
  calc. matrices:                         4336.939  2320.327  16.1% |-----|
   Apply H:                               2016.612  1989.233  13.8% |-----|
    HMM T:                                  27.379    27.379   0.2% |
  diagonalize:                             868.393   868.393   6.0% |-|
  rotate_psi:                             1139.056  1139.056   7.9% |--|
 Density:                                  915.468     0.007   0.0% |
  Atomic density matrices:                   4.238     4.238   0.0% |
  Mix:                                     315.177   315.177   2.2% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          595.885   595.878   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              499.373     2.489   0.0% |
  Atomic:                                   74.468    38.300   0.3% |
   XC Correction:                           36.168    36.168   0.3% |
  Calculate atomic Hamiltonians:           284.453   284.453   2.0% ||
  Communicate:                               0.581     0.581   0.0% |
  Poisson:                                   1.697     1.697   0.0% |
  XC 3D grid:                              135.684   135.684   0.9% |
 Orthonormalize:                            45.647     0.002   0.0% |
  calc_s_matrix:                             7.790     7.790   0.1% |
  inverse-cholesky:                          0.625     0.625   0.0% |
  projections:                              24.638    24.638   0.2% |
  rotate_psi_s:                             12.592    12.592   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      62.767    62.767   0.4% |
-------------------------------------------------------------------
Total:                                             14392.180 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 20:44:17 2023
