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

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 17:21:33 2023
Arch:   x86_64
Pid:    46467
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.22 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Au          
                PPd            PAu                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:24:33  -172.632980
iter:   2 17:25:36  -160.505526  -1.33  -1.21
iter:   3 17:26:39  -155.248619  -1.46  -1.27
iter:   4 17:27:34  -183.444367  -0.73  -1.32
iter:   5 17:28:36  -145.641514  -0.98  -1.33
iter:   6 17:29:39  -137.592599  -1.79  -1.76
iter:   7 17:30:40  -137.972449  -2.26  -1.79
iter:   8 17:31:26  -135.374033  -1.98  -1.83
iter:   9 17:32:20  -133.996327  -2.69  -1.91
iter:  10 17:33:16  -133.905316  -2.57  -2.05
iter:  11 17:34:01  -133.792430c -2.91  -2.20
iter:  12 17:34:57  -133.670730c -3.56  -2.26
iter:  13 17:37:17  -133.621181c -3.08  -2.32
iter:  14 17:39:03  -133.631400c -3.17  -2.40
iter:  15 17:40:50  -133.367114c -3.48  -2.40
iter:  16 17:43:02  -133.339303c -3.78  -2.71
iter:  17 17:44:59  -133.331321c -4.11  -2.89
iter:  18 17:46:50  -133.327471c -4.24  -2.96
iter:  19 17:48:10  -133.327898c -4.72  -3.03
iter:  20 17:49:53  -133.336836c -4.94  -3.04
iter:  21 17:51:13  -133.327449c -5.11  -2.97
iter:  22 17:52:35  -133.328015c -5.64  -3.11
iter:  23 17:53:56  -133.328365c -4.96  -3.15
iter:  24 17:55:17  -133.328134c -5.13  -3.28
iter:  25 17:56:37  -133.328056c -5.74  -3.59
iter:  26 17:57:53  -133.330375c -5.40  -3.63
iter:  27 17:59:10  -133.327414c -5.81  -3.49
iter:  28 18:00:26  -133.327139c -6.01  -3.79
iter:  29 18:01:40  -133.327081c -6.84  -4.01c
iter:  30 18:02:54  -133.327126c -6.56  -4.06c
iter:  31 18:04:08  -133.327138c -6.68  -4.16c
iter:  32 18:05:21  -133.327146c -7.24  -4.28c
iter:  33 18:06:36  -133.327099c -7.28  -4.32c
iter:  34 18:07:51  -133.327166c -7.62c -4.37c

Converged after 34 iterations.

Dipole moment: (-157.188949, -0.054974, -0.042601) |e|*Ang

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

Kinetic:       -220.457062
Potential:      +25.170073
External:        +0.000000
XC:             +66.608335
Entropy (-ST):   -2.553468
Local:           -3.371778
--------------------------
Free energy:   -134.603900
Extrapolated:  -133.327166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46501    1.49648
  0   350     -0.44261    1.40750
  0   351     -0.43191    1.36197
  0   352     -0.39603    1.19710

  1   349     -0.40191    1.22521
  1   350     -0.38373    1.13737
  1   351     -0.37418    1.09025
  1   352     -0.34189    0.92914


Fermi level: -0.35608

No gap

Forces in eV/Ang:
  0 Pd   -0.00610   -0.11140    0.28588
  1 Pd    0.05908   -0.06113    0.17038
  2 Pd    0.09231   -0.04931    0.03157
  3 Pd    0.09022   -0.07715    0.01765
  4 Pd   -0.29264    0.11169   -0.51293
  5 Pd   -0.20120    0.04770   -0.28681
  6 Au    0.02234   -0.17832   -0.49023
  7 Au   -0.26718    0.04185   -0.19784
  8 Pd    0.38398   -0.31619    0.02726
  9 Pd    0.38544   -0.09482    0.13540
 10 Pd   -0.26690   -0.07130    0.10313
 11 Pd   -0.08744    0.18444    0.06597
 12 Pd   -0.06418   -0.24345    0.33727
 13 Pd    0.00730    0.23730    0.00501
 14 Pd    0.01784   -0.14357   -0.04097
 15 Pd    0.16383   -0.15342    0.09900
 16 Pd    0.02098    0.14315   -0.29696
 17 Pd    0.11571    0.06384    0.28015
 18 Pd    0.27247    0.07677    0.14156
 19 Pd    0.06438   -0.11026    0.13219
 20 Pd   -0.16922    0.00638   -0.19288
 21 Pd   -0.18820    0.18988   -0.16357
 22 Au   -0.23185   -0.05200    0.20082
 23 Au   -0.02075    0.08020   -0.14074
 24 Pd    0.08332   -0.07502    0.18384
 25 Pd    0.14248    0.02680    0.33538
 26 Pd    0.13009   -0.00184   -0.10662
 27 Pd   -0.07948   -0.05002   -0.04268
 28 Pd   -0.08588    0.19888   -0.31872
 29 Pd   -0.10124    0.18809   -0.63702
 30 Pd   -0.17528    0.11677   -0.27939
 31 Au    0.13445    0.22448   -0.56612
 32 Au    0.07065   -0.01351   -0.01418
 33 Pd    0.04851   -0.27068   -0.09157
 34 Pd   -0.04378    0.40737    0.05338
 35 Au   -0.33233   -0.03498    0.22018
 36 Au    0.10645    0.18694   -0.06373
 37 Au    0.04869   -0.23068    0.51004
 38 Pd    0.13157   -0.07492    0.23871
 39 Pd    0.03445    0.10262    0.16171
 40 Pd   -0.08747    0.02933    0.53966
 41 Pd   -0.30806   -0.04993    0.01468
 42 Pd   -0.13624   -0.18640    0.44473
 43 Au    0.27809   -0.13276    0.67507
 44 Pd    0.07158   -0.04896   -0.22250
 45 Pd    0.16852   -0.02660   -0.27622
 46 Pd    0.00854    0.19313   -0.56305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280276   -0.011140   10.028588    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081980    2.192532   10.017038    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597337    4.025918   10.822544    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801942    1.824489   10.821152    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251622    3.675578   11.587481    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465580    1.470533   11.610092    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975899    3.280135   12.409136    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151761    1.103508   12.438376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728911    2.899907   13.280273    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933871    0.723400   13.291087    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356603    2.557956   14.107246    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579362    0.384885   14.103530    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069654    2.174300   14.950047    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281616    0.023730   14.916821    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794705    1.817848   15.731610    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604489    4.015507   15.745606    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487797    1.480079   16.525397    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292457    3.670793   16.583108    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205726    1.107000   17.388635    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980103    3.286942   17.387699    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878405    0.733519   18.174578    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671693    2.950514   18.177509    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564922    0.361240   19.033335    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381218    2.573106   18.999179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879590    4.389788   10.018384    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680692    6.598615   10.033538    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191488    8.427955   10.808725    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375345    6.224493   10.815119    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862670    8.081586   11.606901    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065948    5.881863   11.575071    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546510    7.706935   12.430221    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782296    5.519060   12.401548    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287951    7.327466   13.276128    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490551    5.103103   13.268390    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969287    7.003113   14.102272    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.145246    4.760233   14.118951    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677089    6.614629   14.909947    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876127    4.374222   14.967324    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396450    6.222002   15.759578    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181924    8.438401   15.751877    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067325    5.865986   16.609059    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.840453    8.056705   16.556561    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.755227    5.477973   17.418953    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.591847    7.681982   17.441987    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492858    5.125276   18.171617    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297738    7.326157   18.166245    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974519    6.981689   18.956948    ( 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 18:09:54  -141.219825  -1.29
iter:   2 18:11:07  -156.358842  -1.41  -1.83
iter:   3 18:12:19  -138.587705  -1.77  -1.59
iter:   4 18:13:34  -134.750161  -2.41  -1.93
iter:   5 18:14:47  -134.189351  -2.71  -2.24
iter:   6 18:16:01  -133.804777  -3.15  -2.33
iter:   7 18:17:15  -133.716693  -3.21  -2.58
iter:   8 18:18:28  -133.692459c -3.71  -2.72
iter:   9 18:19:39  -133.685489c -3.88  -2.83
iter:  10 18:20:35  -133.682210c -4.43  -2.93
iter:  11 18:21:37  -133.717109c -4.35  -3.00
iter:  12 18:22:39  -133.676949c -4.49  -2.85
iter:  13 18:23:41  -133.678257c -4.79  -3.24
iter:  14 18:24:48  -133.677456c -5.15  -3.33
iter:  15 18:26:08  -133.676280c -5.01  -3.43
iter:  16 18:27:28  -133.675952c -5.38  -3.62
iter:  17 18:28:47  -133.675664c -5.50  -3.69
iter:  18 18:30:06  -133.675482c -5.83  -3.77
iter:  19 18:31:23  -133.675822c -6.19  -3.82
iter:  20 18:32:41  -133.675322c -6.28  -3.79
iter:  21 18:33:58  -133.675266c -6.27  -3.92
iter:  22 18:35:18  -133.675232c -6.33  -4.07c
iter:  23 18:36:37  -133.675293c -6.77  -4.20c
iter:  24 18:37:52  -133.675277c -6.93  -4.30c
iter:  25 18:39:01  -133.675406c -6.70  -4.35c
iter:  26 18:40:10  -133.675301c -7.15  -4.35c
iter:  27 18:41:19  -133.675352c -7.39  -4.48c
iter:  28 18:42:28  -133.675339c -7.68c -4.67c

Converged after 28 iterations.

Dipole moment: (-161.576088, -0.522674, -0.044142) |e|*Ang

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

Kinetic:       -221.906662
Potential:      +25.732842
External:        +0.000000
XC:             +67.182826
Entropy (-ST):   -2.552033
Local:           -3.408329
--------------------------
Free energy:   -134.951356
Extrapolated:  -133.675339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47201    1.49394
  0   350     -0.45474    1.42593
  0   351     -0.43528    1.34309
  0   352     -0.40614    1.20877

  1   349     -0.41138    1.23371
  1   350     -0.39274    1.14388
  1   351     -0.38073    1.08465
  1   352     -0.34605    0.91168


Fermi level: -0.36376

No gap

Forces in eV/Ang:
  0 Pd    0.01679   -0.07522    0.05821
  1 Pd    0.01363   -0.09715   -0.05545
  2 Pd    0.03090   -0.09164   -0.07598
  3 Pd    0.07903   -0.05482   -0.06687
  4 Pd   -0.06127    0.05431   -0.25846
  5 Pd   -0.09799    0.02425   -0.24827
  6 Au   -0.03880    0.13007    0.28706
  7 Au   -0.04753    0.08499    0.10221
  8 Pd   -0.04577    0.07244    0.00987
  9 Pd   -0.03523    0.05561    0.00456
 10 Pd    0.06882   -0.02090   -0.05164
 11 Pd    0.07606   -0.05558    0.01128
 12 Pd   -0.03055   -0.01204   -0.07771
 13 Pd   -0.00560   -0.02282    0.06333
 14 Pd    0.02990   -0.06425    0.00318
 15 Pd    0.02481    0.07255    0.00199
 16 Pd    0.04385   -0.13023    0.07954
 17 Pd    0.16089    0.00741    0.18558
 18 Pd    0.01239    0.01825    0.17181
 19 Pd   -0.01422   -0.07055    0.21203
 20 Pd   -0.04245    0.08703   -0.02171
 21 Pd   -0.06217   -0.00082   -0.05353
 22 Au   -0.11794    0.11475   -0.01242
 23 Au   -0.11421   -0.03972   -0.11215
 24 Pd    0.08668   -0.06774   -0.07973
 25 Pd    0.12329    0.05871   -0.04993
 26 Pd    0.04430    0.03549   -0.02955
 27 Pd   -0.00787   -0.00091   -0.02470
 28 Pd   -0.06819    0.11638   -0.22318
 29 Pd   -0.05836    0.02624   -0.25661
 30 Pd   -0.04313    0.09913    0.06604
 31 Au   -0.18400   -0.05667    0.26776
 32 Au   -0.05053    0.04417   -0.00749
 33 Pd   -0.06795   -0.02356    0.01173
 34 Pd    0.05341   -0.15586   -0.02965
 35 Au    0.20856   -0.12985   -0.06441
 36 Au    0.03367    0.00561    0.05735
 37 Au   -0.02887    0.07327   -0.18559
 38 Pd   -0.03834    0.07093    0.00405
 39 Pd   -0.07294   -0.02120   -0.04265
 40 Pd   -0.02173   -0.15118    0.14972
 41 Pd    0.13452   -0.04380   -0.01605
 42 Pd    0.02560    0.01677    0.21431
 43 Au   -0.03587    0.05768    0.31589
 44 Pd    0.03085   -0.06971   -0.05013
 45 Pd    0.09792   -0.00423   -0.03363
 46 Pd   -0.00343    0.13538   -0.19511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281941   -0.021921   10.041709    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084865    2.180588   10.015133    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602880    4.014852   10.815102    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812628    1.816728   10.814359    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238008    3.684110   11.547322    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450193    1.474291   11.576443    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.972247    3.289902   12.428375    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140240    1.113679   12.444668    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733162    2.900156   13.281990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.939294    0.727130   13.294819    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357641    2.553995   14.104143    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585476    0.383302   14.106326    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064822    2.167175   14.949733    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281187    0.026946   14.923773    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798357    1.807480   15.730973    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611086    4.019663   15.748189    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493030    1.469454   16.526872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312584    3.673120   16.609834    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213583    1.110806   17.410559    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980110    3.276692   17.413738    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869775    0.743061   18.167620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660483    2.954969   18.167820    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546649    0.372376   19.036800    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368399    2.570740   18.983711    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890936    4.380684   10.014181    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697403    6.605590   10.036176    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.199380    8.431740   10.802985    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372594    6.223197   10.811433    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853259    8.098901   11.575196    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057229    5.889195   11.532143    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537663    7.720424   12.430661    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.765662    5.518318   12.416888    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284190    7.331908   13.274981    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484381    5.094084   13.267464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974002    6.996045   14.100351    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.159794    4.745386   14.117271    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.683269    6.619707   14.914610    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.874178    4.376607   14.959506    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395463    6.227862   15.765727    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174880    8.438569   15.751146    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062888    5.850378   16.638126    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.847594    8.050785   16.555180    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754729    5.475321   17.452717    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.594632    7.685028   17.492222    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497900    5.116583   18.160883    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312335    7.325065   18.156006    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974353    7.000917   18.922424    ( 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 18:44:09  -137.259643  -1.90
iter:   2 18:45:17  -162.424416  -1.47  -1.96
iter:   3 18:46:20  -136.073894  -1.98  -1.55
iter:   4 18:47:23  -134.180373  -2.58  -2.19
iter:   5 18:48:17  -133.885834  -3.25  -2.55
iter:   6 18:49:19  -133.882488c -3.91  -2.76
iter:   7 18:50:21  -133.802053c -3.71  -2.76
iter:   8 18:51:23  -133.798243c -4.62  -2.98
iter:   9 18:52:24  -133.789143c -4.29  -3.05
iter:  10 18:53:20  -133.788084c -4.74  -3.22
iter:  11 18:54:22  -133.786415c -4.99  -3.31
iter:  12 18:55:23  -133.791656c -4.98  -3.48
iter:  13 18:56:38  -133.788609c -5.23  -3.34
iter:  14 18:57:41  -133.785915c -5.41  -3.41
iter:  15 18:58:44  -133.785513c -5.92  -3.66
iter:  16 18:59:42  -133.785324c -6.04  -3.79
iter:  17 19:00:44  -133.785121c -6.07  -3.91
iter:  18 19:01:47  -133.785332c -6.37  -4.10c
iter:  19 19:02:49  -133.785314c -6.42  -4.11c
iter:  20 19:03:52  -133.785187c -6.79  -3.98
iter:  21 19:04:48  -133.785248c -6.96  -4.26c
iter:  22 19:05:50  -133.785265c -7.01  -4.38c
iter:  23 19:06:54  -133.785278c -7.21  -4.48c
iter:  24 19:07:58  -133.785322c -7.54c -4.54c

Converged after 24 iterations.

Dipole moment: (-161.168524, 0.432362, -0.046199) |e|*Ang

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

Kinetic:       -226.572828
Potential:      +29.567177
External:        +0.000000
XC:             +67.888877
Entropy (-ST):   -2.536809
Local:           -3.400143
--------------------------
Free energy:   -135.053727
Extrapolated:  -133.785322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47860    1.49039
  0   350     -0.46125    1.42174
  0   351     -0.44005    1.33089
  0   352     -0.41185    1.20008

  1   349     -0.41924    1.23528
  1   350     -0.40053    1.14519
  1   351     -0.38585    1.07267
  1   352     -0.35144    0.90108


Fermi level: -0.37129

No gap

Forces in eV/Ang:
  0 Pd    0.04671   -0.02803    0.01452
  1 Pd    0.04509   -0.05150    0.03307
  2 Pd   -0.07563    0.01150   -0.05189
  3 Pd   -0.05458    0.05904   -0.03544
  4 Pd    0.04053   -0.00064   -0.13020
  5 Pd   -0.00184    0.00504   -0.14294
  6 Au   -0.04580    0.01478    0.00933
  7 Au    0.00194    0.08197    0.02321
  8 Pd   -0.05148    0.03937   -0.00587
  9 Pd   -0.05721    0.01646   -0.03222
 10 Pd    0.05507    0.03522   -0.03749
 11 Pd    0.03849   -0.04793   -0.06145
 12 Pd    0.01309    0.01891    0.03084
 13 Pd   -0.00942   -0.07012    0.11376
 14 Pd    0.00674    0.02527    0.00095
 15 Pd   -0.00081    0.02634   -0.01017
 16 Pd    0.04276   -0.07147    0.06253
 17 Pd    0.10726    0.00101    0.02136
 18 Pd   -0.03726   -0.02424    0.10436
 19 Pd    0.01709    0.00281    0.06457
 20 Pd    0.00910    0.05636    0.00282
 21 Pd   -0.02230   -0.03231   -0.02946
 22 Au   -0.09729    0.13285   -0.00425
 23 Au   -0.10954   -0.05371   -0.01304
 24 Pd    0.08432   -0.06968    0.00900
 25 Pd    0.03937   -0.02548    0.02339
 26 Pd   -0.03290    0.04837    0.01389
 27 Pd   -0.00784    0.02221    0.01359
 28 Pd    0.00214   -0.02090   -0.11084
 29 Pd   -0.02538   -0.00425   -0.13527
 30 Pd   -0.05851    0.01137    0.10136
 31 Au   -0.06218    0.03566    0.03646
 32 Au   -0.00985   -0.04742   -0.02419
 33 Pd    0.01484    0.04528    0.00640
 34 Pd   -0.02921   -0.09219   -0.04342
 35 Au   -0.01241    0.03275   -0.06282
 36 Au    0.04657   -0.02383    0.14781
 37 Au    0.03863    0.03035    0.11050
 38 Pd   -0.00455    0.02096   -0.06509
 39 Pd    0.00422   -0.05722   -0.05423
 40 Pd    0.01900   -0.16761   -0.04007
 41 Pd    0.11397   -0.03341   -0.07547
 42 Pd    0.03906    0.00732    0.03938
 43 Au   -0.02590    0.02968    0.17324
 44 Pd    0.01497   -0.01291    0.01121
 45 Pd    0.01208    0.00968    0.03721
 46 Pd   -0.01193    0.11080    0.01096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289454   -0.031873   10.052567    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093368    2.167232   10.021016    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595143    4.011257   10.804623    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810170    1.821238   10.806426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234956    3.688887   11.505403    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441141    1.477161   11.537892    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964192    3.294339   12.432706    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132691    1.130543   12.448641    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731573    2.902628   13.282160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.937382    0.730125   13.293149    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363293    2.556700   14.098417    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592811    0.377574   14.099210    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063977    2.164262   14.957777    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279697    0.020588   14.943528    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801109    1.805190   15.730396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615570    4.023658   15.748875    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501787    1.455938   16.533483    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338236    3.674959   16.627476    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214427    1.109709   17.436837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983321    3.271513   17.435834    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865578    0.755509   18.162962    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.650359    2.954187   18.157563    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.522001    0.396116   19.039835    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346574    2.562699   18.973633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.909098    4.365726   10.015687    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711903    6.605129   10.044372    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.199340    8.440452   10.801409    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369402    6.225365   10.811386    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848604    8.105413   11.541850    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048662    5.893753   11.486947    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523371    7.729148   12.442724    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.750837    5.525668   12.422710    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281893    7.326701   13.270780    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484438    5.093939   13.267017    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971260    6.983869   14.093723    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.160622    4.743447   14.109699    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693917    6.620407   14.937644    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879543    4.379596   14.977902    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395793    6.232647   15.761383    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172848    8.431343   15.744610    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062829    5.819364   16.650551    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864076    8.042793   16.543656    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758781    5.473243   17.477807    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.595027    7.689262   17.546544    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503038    5.110425   18.155517    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.322199    7.325730   18.154092    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972621    7.027541   18.903126    ( 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 19:09:34  -135.767471  -1.92
iter:   2 19:10:49  -137.946571  -2.02  -2.10
iter:   3 19:12:04  -136.420692  -2.33  -2.00
iter:   4 19:13:19  -133.944794  -3.06  -2.08
iter:   5 19:14:34  -133.869911  -3.62  -2.79
iter:   6 19:15:49  -133.855085c -4.06  -2.92
iter:   7 19:17:03  -133.852069c -4.43  -3.06
iter:   8 19:18:18  -133.847080c -4.42  -3.11
iter:   9 19:19:31  -133.847575c -4.92  -3.26
iter:  10 19:20:45  -133.844805c -5.07  -3.31
iter:  11 19:21:59  -133.844658c -5.12  -3.46
iter:  12 19:23:13  -133.843927c -5.42  -3.66
iter:  13 19:24:27  -133.843803c -5.87  -3.69
iter:  14 19:25:40  -133.843629c -5.80  -3.79
iter:  15 19:26:54  -133.843597c -5.84  -3.92
iter:  16 19:28:09  -133.843668c -6.33  -4.05c
iter:  17 19:29:22  -133.843486c -6.44  -4.08c
iter:  18 19:30:35  -133.843560c -6.78  -4.11c
iter:  19 19:31:50  -133.843486c -6.93  -4.25c
iter:  20 19:33:04  -133.843405c -7.00  -4.33c
iter:  21 19:34:19  -133.843453c -7.20  -4.43c
iter:  22 19:35:33  -133.843474c -7.34  -4.46c
iter:  23 19:36:47  -133.843453c -7.55c -4.70c

Converged after 23 iterations.

Dipole moment: (-159.556780, 1.592604, -0.045441) |e|*Ang

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

Kinetic:       -229.227937
Potential:      +31.662930
External:        +0.000000
XC:             +68.378101
Entropy (-ST):   -2.520328
Local:           -3.396384
--------------------------
Free energy:   -135.103617
Extrapolated:  -133.843453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48742    1.48837
  0   350     -0.46854    1.41321
  0   351     -0.44816    1.32534
  0   352     -0.41809    1.18507

  1   349     -0.42753    1.23022
  1   350     -0.41094    1.15035
  1   351     -0.39321    1.06278
  1   352     -0.35971    0.89574


Fermi level: -0.38064

No gap

Forces in eV/Ang:
  0 Pd    0.03918    0.00550   -0.00230
  1 Pd    0.03114    0.00152   -0.00844
  2 Pd   -0.04680    0.06543    0.01289
  3 Pd   -0.07084    0.04460    0.00225
  4 Pd    0.03733   -0.00941   -0.02074
  5 Pd    0.04830   -0.00113   -0.01980
  6 Au   -0.00194    0.04479    0.00118
  7 Au   -0.02265   -0.04314    0.05649
  8 Pd   -0.03031    0.02658   -0.01755
  9 Pd   -0.03382   -0.02617   -0.02956
 10 Pd   -0.00676    0.01989   -0.00007
 11 Pd   -0.02143    0.00520   -0.06543
 12 Pd    0.02670    0.02873    0.05282
 13 Pd    0.02938   -0.02303    0.05088
 14 Pd    0.02465    0.00098   -0.03832
 15 Pd    0.05242   -0.04673   -0.01615
 16 Pd    0.01314    0.01028   -0.04153
 17 Pd   -0.03714   -0.04176   -0.06734
 18 Pd   -0.02992   -0.04106    0.02385
 19 Pd    0.00953    0.02394    0.01421
 20 Pd    0.01058   -0.00729   -0.01823
 21 Pd    0.01693    0.00553   -0.00208
 22 Au   -0.06358    0.06734    0.01938
 23 Au   -0.05089   -0.01081    0.06097
 24 Pd    0.02119   -0.01981    0.00802
 25 Pd   -0.01756   -0.04709    0.01841
 26 Pd   -0.04905    0.01296    0.04098
 27 Pd   -0.01234    0.01531    0.02439
 28 Pd    0.01146   -0.05673   -0.01041
 29 Pd    0.02547   -0.03057   -0.03044
 30 Pd    0.00668   -0.01336    0.09246
 31 Au    0.00347    0.02344    0.02382
 32 Au   -0.01463    0.02368   -0.05324
 33 Pd   -0.02057    0.03969   -0.03617
 34 Pd   -0.01684   -0.02024   -0.04718
 35 Au   -0.02427    0.02835   -0.06302
 36 Au   -0.00362   -0.05515    0.07234
 37 Au    0.01810   -0.00500    0.05986
 38 Pd    0.02925   -0.02548    0.00633
 39 Pd    0.06882   -0.05087   -0.00938
 40 Pd    0.04095    0.00309   -0.08034
 41 Pd    0.00736   -0.00428   -0.05737
 42 Pd    0.03722    0.03131   -0.01221
 43 Au   -0.00917   -0.01072    0.07933
 44 Pd    0.01375    0.02398    0.02191
 45 Pd   -0.02732   -0.00466    0.01965
 46 Pd   -0.00952    0.04415    0.07098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295709   -0.034301   10.055802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098960    2.163576   10.020691    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588864    4.017129   10.803411    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802552    1.826403   10.804444    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237233    3.689663   11.490559    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443472    1.477998   11.524540    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962098    3.301878   12.436278    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127195    1.129509   12.457064    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728088    2.906391   13.280280    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933574    0.727977   13.289739    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363639    2.559064   14.096997    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592290    0.376974   14.090414    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066448    2.166371   14.965424    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282952    0.017081   14.953980    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805051    1.803576   15.725571    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.623531    4.019255   15.747349    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505559    1.453441   16.529837    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.340728    3.670493   16.625780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211912    1.105025   17.447073    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985007    3.272204   17.444743    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865045    0.758005   18.159082    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649253    2.955269   18.154322    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.507727    0.409815   19.043111    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334992    2.559686   18.977303    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916241    4.359591   10.016307    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.714420    6.600256   10.048260    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194396    8.444008   10.805380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367017    6.227432   10.813859    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847974    8.101886   11.530790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049166    5.891742   11.470033    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520626    7.730773   12.456127    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746492    5.529601   12.428784    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.279206    7.329290   13.263454    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481114    5.097602   13.262450    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969390    6.978298   14.086601    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.159843    4.744590   14.100482    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.696079    6.614457   14.950970    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882378    4.379874   14.987112    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399234    6.231165   15.762173    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179911    8.423937   15.742224    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067223    5.812393   16.646635    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868798    8.040142   16.534548    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763956    5.476388   17.484963    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.594279    7.689119   17.571906    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.506232    5.111146   18.155896    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.322456    7.325138   18.154862    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971147    7.039928   18.904018    ( 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 19:38:32  -134.333048  -2.71
iter:   2 19:39:35  -140.317930  -2.32  -2.40
iter:   3 19:40:38  -134.088735  -2.74  -1.89
iter:   4 19:41:40  -133.871775  -3.48  -2.61
iter:   5 19:42:36  -133.867634c -4.18  -3.19
iter:   6 19:43:38  -133.863616c -4.93  -3.25
iter:   7 19:44:51  -133.862957c -5.20  -3.43
iter:   8 19:46:10  -133.861805c -5.09  -3.51
iter:   9 19:47:29  -133.861377c -5.60  -3.73
iter:  10 19:48:48  -133.861461c -5.79  -3.82
iter:  11 19:50:08  -133.861183c -6.00  -3.87
iter:  12 19:51:27  -133.861106c -6.42  -4.05c
iter:  13 19:52:44  -133.861289c -6.36  -4.14c
iter:  14 19:54:02  -133.861018c -6.76  -4.24c
iter:  15 19:55:19  -133.861112c -6.97  -4.35c
iter:  16 19:56:36  -133.861082c -7.21  -4.47c
iter:  17 19:57:56  -133.861053c -7.32  -4.60c
iter:  18 19:59:17  -133.861055c -7.54c -4.64c

Converged after 18 iterations.

Dipole moment: (-159.000975, 1.736855, -0.043755) |e|*Ang

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

Kinetic:       -230.439191
Potential:      +32.648454
External:        +0.000000
XC:             +68.578488
Entropy (-ST):   -2.515508
Local:           -3.391051
--------------------------
Free energy:   -135.118808
Extrapolated:  -133.861055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49116    1.48428
  0   350     -0.47294    1.41153
  0   351     -0.45341    1.32730
  0   352     -0.42134    1.17756

  1   349     -0.43184    1.22787
  1   350     -0.41682    1.15560
  1   351     -0.39756    1.06048
  1   352     -0.36393    0.89280


Fermi level: -0.38545

No gap

Forces in eV/Ang:
  0 Pd    0.01051    0.00546   -0.00258
  1 Pd    0.00294    0.01459    0.00732
  2 Pd   -0.00124    0.02978    0.02053
  3 Pd   -0.01650   -0.00136    0.02259
  4 Pd    0.01796   -0.02007    0.00299
  5 Pd    0.01646    0.00440    0.00415
  6 Au   -0.01399   -0.01435   -0.00761
  7 Au    0.00273    0.01357    0.02516
  8 Pd   -0.00772    0.00101   -0.02601
  9 Pd   -0.01261   -0.00174   -0.01938
 10 Pd   -0.01491    0.00702   -0.02262
 11 Pd   -0.01640    0.00351   -0.04679
 12 Pd    0.02546    0.00351    0.03669
 13 Pd    0.02049   -0.01914    0.04552
 14 Pd    0.01365   -0.00234   -0.02783
 15 Pd    0.02807   -0.03135   -0.00994
 16 Pd   -0.00444   -0.00632   -0.02512
 17 Pd   -0.04336   -0.03605   -0.04620
 18 Pd   -0.01314   -0.01965   -0.00198
 19 Pd   -0.00341    0.01831    0.00012
 20 Pd   -0.01348   -0.01383   -0.03425
 21 Pd    0.00979    0.03531   -0.01410
 22 Au   -0.03409    0.01639    0.00989
 23 Au   -0.00903    0.01515    0.03592
 24 Pd   -0.00969    0.01061   -0.00872
 25 Pd   -0.02162   -0.01583    0.01207
 26 Pd   -0.01764   -0.00805    0.01023
 27 Pd   -0.00183    0.00244   -0.00467
 28 Pd    0.00963   -0.01957   -0.00323
 29 Pd    0.01887   -0.01538   -0.01734
 30 Pd   -0.00417   -0.01956    0.03029
 31 Au    0.01856    0.01689    0.00780
 32 Au    0.00749   -0.01003    0.00158
 33 Pd   -0.00254    0.01497   -0.01580
 34 Pd   -0.01055    0.00750   -0.03935
 35 Au   -0.03727    0.02909   -0.03741
 36 Au    0.00663   -0.01779    0.03757
 37 Au    0.01145   -0.02219    0.03198
 38 Pd    0.02732   -0.02104    0.00623
 39 Pd    0.03960   -0.01796   -0.00206
 40 Pd    0.02792    0.04872   -0.03818
 41 Pd   -0.00676    0.01186   -0.00093
 42 Pd    0.01329    0.02523   -0.00399
 43 Au   -0.02733    0.00604    0.03273
 44 Pd    0.01996    0.00605    0.01947
 45 Pd   -0.00227   -0.01569    0.00984
 46 Pd   -0.01039    0.00290    0.02963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299566   -0.035201   10.057259    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101487    2.163391   10.021585    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586763    4.022451   10.805108    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798375    1.827446   10.806449    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240041    3.687435   11.482870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445462    1.479231   11.517659    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958656    3.302993   12.438566    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.125387    1.132821   12.464264    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725456    2.908307   13.275845    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.930163    0.727708   13.285748    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362296    2.560786   14.092426    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590595    0.376604   14.080505    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070776    2.167285   14.972949    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286879    0.012636   14.965361    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808603    1.802186   15.719963    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.630437    4.014002   15.745437    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506700    1.450073   16.525959    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337283    3.663862   16.620492    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209298    1.100785   17.452235    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984996    3.274420   17.449950    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862310    0.757871   18.152370    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649485    2.960920   18.150348    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.496415    0.418218   19.045569    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.328418    2.560456   18.982483    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918306    4.358252   10.014584    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713456    6.596897   10.051183    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190636    8.444471   10.807757    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365865    6.228490   10.813639    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848535    8.099098   11.523871    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051333    5.889231   11.458511    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518186    7.729401   12.465644    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.745963    5.533200   12.434073    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.279105    7.328529   13.261405    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479288    5.100766   13.258841    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967523    6.976044   14.078014    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.155575    4.748295   14.091278    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.698485    6.610135   14.962055    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884972    4.377285   14.994036    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.404089    6.228320   15.763120    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187282    8.418585   15.740563    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072571    5.815203   16.641389    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870980    8.040495   16.531173    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767850    5.481179   17.489184    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589580    7.690684   17.589040    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510671    5.111435   18.158367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.323407    7.322568   18.156272    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.969027    7.046167   18.906420    ( 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 20:01:14  -134.117479  -2.94
iter:   2 20:02:26  -138.446466  -2.55  -2.53
iter:   3 20:03:34  -133.963590  -2.98  -1.96
iter:   4 20:04:43  -133.871098  -3.81  -2.79
iter:   5 20:05:51  -133.870648c -4.51  -3.37
iter:   6 20:06:56  -133.868459c -5.20  -3.41
iter:   7 20:07:53  -133.868000c -5.21  -3.58
iter:   8 20:08:54  -133.867702c -5.59  -3.78
iter:   9 20:09:55  -133.867953c -5.92  -3.88
iter:  10 20:10:57  -133.867573c -6.08  -3.77
iter:  11 20:11:59  -133.867774c -6.21  -4.05c
iter:  12 20:12:55  -133.867497c -6.52  -4.21c
iter:  13 20:13:57  -133.867564c -6.74  -4.18c
iter:  14 20:15:00  -133.867516c -6.99  -4.43c
iter:  15 20:16:02  -133.867534c -7.19  -4.55c
iter:  16 20:17:03  -133.867560c -7.42c -4.61c

Converged after 16 iterations.

Dipole moment: (-158.846114, 1.944382, -0.042820) |e|*Ang

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

Kinetic:       -231.218287
Potential:      +33.294089
External:        +0.000000
XC:             +68.709793
Entropy (-ST):   -2.514112
Local:           -3.396100
--------------------------
Free energy:   -135.124616
Extrapolated:  -133.867560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49327    1.48153
  0   350     -0.47535    1.40980
  0   351     -0.45691    1.33032
  0   352     -0.42344    1.17403

  1   349     -0.43405    1.22497
  1   350     -0.42079    1.16118
  1   351     -0.40086    1.06286
  1   352     -0.36628    0.89047


Fermi level: -0.38827

No gap

Forces in eV/Ang:
  0 Pd   -0.01155    0.00760    0.01545
  1 Pd   -0.00911    0.01184    0.00271
  2 Pd    0.01105   -0.00142    0.01084
  3 Pd    0.01246   -0.00929    0.01140
  4 Pd   -0.00895   -0.00039    0.00609
  5 Pd    0.00171   -0.00256    0.00850
  6 Au    0.01306    0.00371   -0.00965
  7 Au   -0.00376   -0.02189    0.00456
  8 Pd    0.00325   -0.00210   -0.01662
  9 Pd    0.00203   -0.00347   -0.00422
 10 Pd   -0.01112   -0.01519   -0.01610
 11 Pd   -0.00066   -0.00595   -0.00862
 12 Pd   -0.00033   -0.00470    0.01074
 13 Pd    0.00861   -0.00469   -0.00070
 14 Pd    0.01134   -0.00420   -0.01221
 15 Pd    0.00087   -0.00184   -0.01203
 16 Pd   -0.01349   -0.00384    0.00241
 17 Pd   -0.00891   -0.00821   -0.02639
 18 Pd   -0.00789    0.00115   -0.00492
 19 Pd   -0.01487    0.01378   -0.00866
 20 Pd   -0.00816    0.00273   -0.02509
 21 Pd    0.00267    0.01486   -0.01399
 22 Au   -0.01171    0.00956    0.00585
 23 Au    0.00966    0.00756    0.00369
 24 Pd   -0.01488    0.01604    0.00765
 25 Pd   -0.01486    0.00700    0.00672
 26 Pd    0.00150   -0.01294   -0.00371
 27 Pd    0.00642   -0.00636   -0.00991
 28 Pd    0.00205    0.00280   -0.00253
 29 Pd    0.00948   -0.00451   -0.00414
 30 Pd    0.02029    0.00309   -0.01571
 31 Au    0.00167   -0.01900   -0.00923
 32 Au   -0.00514    0.00947    0.00354
 33 Pd   -0.00174   -0.00148   -0.00083
 34 Pd    0.01712    0.01721   -0.01355
 35 Au    0.00144   -0.01206    0.00204
 36 Au    0.00314    0.00838    0.00406
 37 Au   -0.00407   -0.00636   -0.00553
 38 Pd    0.00464   -0.01031    0.01753
 39 Pd    0.00236    0.00544   -0.00891
 40 Pd    0.00426    0.02084   -0.02477
 41 Pd   -0.00764    0.01608    0.00861
 42 Pd   -0.00453    0.00925   -0.00055
 43 Au   -0.00395   -0.00061    0.01115
 44 Pd    0.01421    0.01167    0.00300
 45 Pd   -0.01289   -0.01234   -0.00383
 46 Pd   -0.00164   -0.01510    0.00618

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.129    34.129   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.006   125.006   1.2% |
Hamiltonian:                                22.342     0.109   0.0% |
 Atomic:                                     6.233     5.525   0.1% |
  XC Correction:                             0.708     0.708   0.0% |
 Calculate atomic Hamiltonians:             10.679    10.679   0.1% |
 Communicate:                                0.063     0.063   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 5.211     5.211   0.0% |
LCAO initialization:                        92.418     0.333   0.0% |
 LCAO eigensolver:                           6.152     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.348     0.348   0.0% |
  Potential matrix:                          5.685     5.685   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              84.703    84.703   0.8% |
 Set positions (LCAO WFS):                   1.230     0.239   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.687     0.687   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.526     0.526   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                               10226.074  1492.314  14.1% |-----|
 Davidson:                                7424.642  1421.745  13.5% |----|
  Apply H:                                 737.711   724.719   6.9% |--|
   HMM T:                                   12.992    12.992   0.1% |
  Subspace diag:                          1267.267     0.038   0.0% |
   calc_h_matrix:                          927.423   204.471   1.9% ||
    Apply H:                               722.952   708.987   6.7% |--|
     HMM T:                                 13.965    13.965   0.1% |
   diagonalize:                             34.622    34.622   0.3% |
   rotate_psi:                             305.183   305.183   2.9% ||
  calc. matrices:                         2768.670  1311.266  12.4% |----|
   Apply H:                               1457.404  1430.944  13.6% |----|
    HMM T:                                  26.460    26.460   0.3% |
  diagonalize:                             636.074   636.074   6.0% |-|
  rotate_psi:                              593.174   593.174   5.6% |-|
 Density:                                  777.927     0.007   0.0% |
  Atomic density matrices:                   1.701     1.701   0.0% |
  Mix:                                     291.276   291.276   2.8% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          484.833   484.825   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              504.040     1.908   0.0% |
  Atomic:                                  147.164   130.445   1.2% |
   XC Correction:                           16.720    16.720   0.2% |
  Calculate atomic Hamiltonians:           240.458   240.458   2.3% ||
  Communicate:                               0.646     0.646   0.0% |
  Poisson:                                   1.016     1.016   0.0% |
  XC 3D grid:                              112.847   112.847   1.1% |
 Orthonormalize:                            27.152     0.003   0.0% |
  calc_s_matrix:                             5.076     5.076   0.0% |
  inverse-cholesky:                          0.404     0.404   0.0% |
  projections:                              14.680    14.680   0.1% |
  rotate_psi_s:                              6.988     6.988   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      47.701    47.701   0.5% |
-------------------------------------------------------------------
Total:                                             10548.232 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 20:17:21 2023
