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

User:   lacmarco@node061.cluster
Date:   Thu Mar 23 06:45:50 2023
Arch:   x86_64
Pid:    71083
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.05 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Au             Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                APd    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 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:49:41  -178.221718
iter:   2 06:50:57  -166.481180  -1.27  -1.20
iter:   3 06:52:18  -163.829645  -1.57  -1.27
iter:   4 06:53:40  -193.964902  -0.91  -1.29
iter:   5 06:55:02  -156.894380  -0.76  -1.25
iter:   6 06:56:24  -145.222092  -1.66  -1.66
iter:   7 06:57:45  -140.824093  -1.85  -1.78
iter:   8 06:59:07  -140.044029  -2.39  -1.81
iter:   9 07:00:28  -138.756024  -2.15  -1.91
iter:  10 07:01:50  -138.326034  -2.41  -2.01
iter:  11 07:03:10  -137.933995  -3.11  -2.12
iter:  12 07:04:30  -137.685398  -3.05  -2.15
iter:  13 07:05:45  -137.597245c -3.11  -2.22
iter:  14 07:07:09  -137.530132c -2.97  -2.28
iter:  15 07:08:33  -137.635548c -3.44  -2.35
iter:  16 07:09:52  -137.400011c -3.09  -2.39
iter:  17 07:11:16  -137.372729c -3.61  -2.57
iter:  18 07:12:40  -137.361582c -4.06  -2.70
iter:  19 07:14:04  -137.364568c -4.12  -2.85
iter:  20 07:15:26  -137.351763c -4.25  -2.90
iter:  21 07:16:49  -137.352034c -4.80  -3.17
iter:  22 07:18:12  -137.349810c -4.90  -3.26
iter:  23 07:19:35  -137.349424c -5.15  -3.47
iter:  24 07:20:58  -137.348745c -5.36  -3.61
iter:  25 07:22:21  -137.348474c -5.86  -3.78
iter:  26 07:23:44  -137.348462c -6.34  -3.82
iter:  27 07:25:08  -137.348186c -6.21  -3.91
iter:  28 07:26:31  -137.348632c -6.47  -3.94
iter:  29 07:27:54  -137.348294c -6.73  -3.93
iter:  30 07:29:19  -137.348365c -7.03  -4.18c
iter:  31 07:30:41  -137.348444c -6.91  -4.33c
iter:  32 07:32:04  -137.348501c -7.31  -4.45c
iter:  33 07:33:27  -137.348451c -7.77c -4.60c

Converged after 33 iterations.

Dipole moment: (-156.710852, 0.284703, -0.073594) |e|*Ang

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

Kinetic:       -226.764826
Potential:      +27.832385
External:        +0.000000
XC:             +66.076279
Entropy (-ST):   -2.525019
Local:           -3.229780
--------------------------
Free energy:   -138.610961
Extrapolated:  -137.348451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39055    1.54847
  0   355     -0.37301    1.48425
  0   356     -0.33546    1.32816
  0   357     -0.30372    1.18009

  1   354     -0.32138    1.26396
  1   355     -0.29985    1.16130
  1   356     -0.29317    1.12858
  1   357     -0.27352    1.03105


Fermi level: -0.26731

No gap

Forces in eV/Ang:
  0 Pd    0.07768   -0.06815    0.48734
  1 Pd   -0.11504   -0.13184    0.27707
  2 Au    0.36717   -0.05411   -0.52757
  3 Au    0.12094   -0.35676   -0.53153
  4 Pd   -0.05721    0.01715   -0.24595
  5 Pd    0.17921   -0.14926   -0.14874
  6 Au   -0.50876   -0.08309   -0.16786
  7 Pd   -0.18714   -0.08411   -0.06632
  8 Pd    0.38295   -0.32744    0.37272
  9 Pd    0.03745   -0.29032    0.23892
 10 Pd   -0.02532   -0.02852    0.07003
 11 Pd    0.01218    0.00485    0.09350
 12 Pd   -0.10865   -0.14967   -0.09876
 13 Pd   -0.08289    0.17803   -0.48841
 14 Pd    0.04477   -0.13382    0.03382
 15 Pd   -0.06730   -0.21271   -0.15003
 16 Pd   -0.21478   -0.01889   -0.20512
 17 Pd    0.16919   -0.17635   -0.33029
 18 Au    0.31458   -0.00715    0.51831
 19 Pd    0.25593   -0.05316    0.26933
 20 Pd    0.18117   -0.04829   -0.13085
 21 Pd   -0.21231   -0.10195   -0.13523
 22 Pd   -0.20314    0.05089   -0.33386
 23 Au   -0.16106   -0.14046    0.22163
 24 Pd   -0.08976    0.06474    0.09571
 25 Pd    0.10367    0.14477    0.28247
 26 Pd   -0.10455   -0.06457    0.12684
 27 Pd    0.05974    0.13038    0.12012
 28 Pd   -0.02999    0.05601   -0.23716
 29 Pd   -0.29207    0.23635   -0.35371
 30 Pd    0.03802    0.20379   -0.08977
 31 Au   -0.01799    0.50414   -0.17589
 32 Pd    0.10753    0.01772   -0.11702
 33 Pd    0.22199   -0.05127    0.09029
 34 Pd   -0.13846    0.26960    0.11540
 35 Pd   -0.19006    0.03050    0.01644
 36 Pd   -0.07371    0.18340   -0.15670
 37 Au    0.00501   -0.01507    0.37449
 38 Au    0.20846    0.00860   -0.41065
 39 Pd    0.20480    0.09348   -0.14118
 40 Pd    0.25276    0.11786    0.05743
 41 Pd   -0.10825   -0.00595    0.01509
 42 Pd   -0.12229   -0.04078    0.30460
 43 Au   -0.33225    0.06042    0.68751
 44 Au   -0.42104    0.04371    0.55104
 45 Pd    0.26820    0.15262    0.12707
 46 Au    0.28851    0.12027    0.15270
 47 Pd   -0.03253    0.10092   -0.44025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288654   -0.006815   10.048734    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064568    2.185461   10.027707    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.624824    4.025438   10.766629    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805014    1.796528   10.766233    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275165    3.666123   11.614178    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503621    1.450837   11.623899    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922789    3.289658   12.441373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159765    1.090912   12.451528    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728808    2.898783   13.314818    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899073    0.703850   13.301439    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380761    2.562234   14.103936    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589325    0.366925   14.106284    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065207    2.183678   14.906444    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272597    0.017803   14.867479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797397    1.818823   15.739089    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581377    4.009578   15.720703    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.464221    1.463875   16.534581    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297804    3.646774   16.522064    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209937    1.098608   17.426311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999258    3.292652   17.401412    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913444    0.728053   18.180782    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669283    2.921332   18.180343    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567793    0.371530   18.979866    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367186    2.551040   19.035416    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862282    4.403764   10.009571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676811    6.610412   10.028247    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168024    8.421682   10.832071    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389267    6.242532   10.831399    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868259    8.067299   11.615057    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046865    5.886688   11.603402    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567840    7.715637   12.449183    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.767052    5.547027   12.440571    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291639    7.330589   13.265844    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507899    5.125045   13.286575    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959819    6.989336   14.108473    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159473    4.766781   14.098577    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659073    6.614275   14.900649    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871759    4.395783   14.953769    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.404138    6.230354   15.694641    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198959    8.437487   15.721589    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101348    5.874840   16.560836    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.860433    8.061104   16.556602    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756622    5.492535   17.404939    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.530812    7.701300   17.443230    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.443595    5.134542   18.248970    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.307706    7.344079   18.206574    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.207330    4.775757   19.028523    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970412    6.972468   18.969228    ( 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 07:35:53  -145.600024  -1.31
iter:   2 07:37:18  -170.041507  -1.29  -1.80
iter:   3 07:38:40  -141.015965  -1.83  -1.52
iter:   4 07:40:03  -138.404137  -2.26  -2.04
iter:   5 07:41:29  -138.065298  -2.99  -2.29
iter:   6 07:42:51  -138.123943c -2.94  -2.41
iter:   7 07:44:15  -137.827336c -3.51  -2.36
iter:   8 07:45:37  -137.746470  -3.35  -2.58
iter:   9 07:47:04  -137.731146c -3.89  -2.81
iter:  10 07:48:30  -137.730407c -4.21  -2.90
iter:  11 07:49:57  -137.722960c -4.74  -2.97
iter:  12 07:51:24  -137.724501c -4.69  -3.03
iter:  13 07:52:51  -137.722543c -4.63  -3.11
iter:  14 07:54:19  -137.720723c -4.84  -3.17
iter:  15 07:55:46  -137.719862c -5.37  -3.38
iter:  16 07:57:14  -137.722052c -5.31  -3.46
iter:  17 07:58:42  -137.719570c -5.45  -3.47
iter:  18 08:00:11  -137.719481c -5.52  -3.56
iter:  19 08:01:39  -137.718885c -5.94  -3.68
iter:  20 08:03:07  -137.718755c -6.11  -3.77
iter:  21 08:04:37  -137.718349c -6.19  -3.85
iter:  22 08:06:05  -137.718707c -6.20  -3.96
iter:  23 08:07:36  -137.718216c -6.57  -3.96
iter:  24 08:09:07  -137.718358c -6.83  -4.08c
iter:  25 08:10:36  -137.718255c -6.94  -4.11c
iter:  26 08:12:14  -137.718309c -7.19  -4.16c
iter:  27 08:13:41  -137.718238c -7.13  -4.24c
iter:  28 08:15:06  -137.718381c -7.37  -4.34c
iter:  29 08:16:33  -137.718230c -7.34  -4.36c
iter:  30 08:18:00  -137.718335c -7.55c -4.40c

Converged after 30 iterations.

Dipole moment: (-162.040762, -0.737014, -0.073998) |e|*Ang

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

Kinetic:       -241.509863
Potential:      +40.724008
External:        +0.000000
XC:             +67.507276
Entropy (-ST):   -2.522827
Local:           -3.178342
--------------------------
Free energy:   -138.979748
Extrapolated:  -137.718335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39847    1.54551
  0   355     -0.38212    1.48553
  0   356     -0.34416    1.32783
  0   357     -0.31195    1.17744

  1   354     -0.32795    1.25371
  1   355     -0.30841    1.16023
  1   356     -0.30200    1.12886
  1   357     -0.28565    1.04782


Fermi level: -0.27608

No gap

Forces in eV/Ang:
  0 Pd    0.05614   -0.04438    0.19726
  1 Pd   -0.07154   -0.13064    0.09730
  2 Au    0.02151   -0.09468   -0.17094
  3 Au    0.08510   -0.01371   -0.14092
  4 Pd   -0.11753    0.02848   -0.18320
  5 Pd   -0.02449    0.01946   -0.12044
  6 Au    0.15326    0.06306    0.07852
  7 Pd   -0.03425    0.00422    0.02538
  8 Pd   -0.05165   -0.03262   -0.17825
  9 Pd    0.03202    0.06825   -0.07286
 10 Pd    0.05655   -0.01238   -0.07857
 11 Pd   -0.00474   -0.07226   -0.04457
 12 Pd    0.00664   -0.07926   -0.00918
 13 Pd   -0.00930    0.00574    0.06774
 14 Pd   -0.07763   -0.05957   -0.01576
 15 Pd    0.05547    0.09427    0.10098
 16 Pd    0.10292   -0.05663   -0.02960
 17 Pd    0.04223   -0.03193    0.10558
 18 Au    0.01305   -0.05136    0.21280
 19 Pd    0.05572   -0.04659    0.19001
 20 Pd    0.09520    0.00271   -0.04898
 21 Pd   -0.05426   -0.02298   -0.05733
 22 Pd   -0.19314    0.10064   -0.12323
 23 Au   -0.09259    0.03323   -0.03439
 24 Pd    0.00448   -0.01039    0.16423
 25 Pd    0.11331    0.09551    0.09782
 26 Pd   -0.01246    0.02481    0.06225
 27 Pd   -0.01089    0.02181    0.05394
 28 Pd   -0.06757    0.11341   -0.14845
 29 Pd   -0.08857    0.07810   -0.17878
 30 Pd    0.00700    0.03541    0.04503
 31 Au   -0.07683   -0.15784    0.07315
 32 Pd    0.03545    0.04477   -0.08342
 33 Pd   -0.07103   -0.06495   -0.14062
 34 Pd   -0.02151   -0.04538   -0.03262
 35 Pd    0.12921   -0.00910   -0.09816
 36 Pd    0.03506    0.08581    0.06359
 37 Au   -0.03255   -0.02198   -0.14974
 38 Au   -0.11832    0.14149    0.26389
 39 Pd   -0.07807    0.04608    0.02191
 40 Pd    0.00353   -0.01077    0.00505
 41 Pd    0.04301   -0.04470   -0.10511
 42 Pd    0.01802   -0.01490    0.19355
 43 Au    0.11023   -0.03148    0.20258
 44 Au   -0.00888    0.01034    0.15475
 45 Pd    0.00612   -0.04088   -0.05219
 46 Au    0.00877   -0.01274   -0.05440
 47 Pd    0.03474    0.09248   -0.17316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296256   -0.012951   10.079426    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.054582    2.168677   10.043527    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.634000    4.014044   10.738078    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816598    1.788401   10.740903    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261206    3.669567   11.589508    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504260    1.450203   11.607921    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.930165    3.295036   12.446874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152534    1.089814   12.453082    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730248    2.889126   13.302175    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903282    0.705951   13.297878    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386497    2.560346   14.096615    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589030    0.359085   14.103128    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063920    2.172203   14.903603    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270038    0.021738   14.865847    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789709    1.809801   15.737987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586215    4.015975   15.728999    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471529    1.457310   16.527525    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305579    3.639997   16.527519    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.217208    1.092839   17.459283    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010123    3.286551   17.427263    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927254    0.727454   18.172978    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659387    2.916918   18.171542    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542827    0.383519   18.960146    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354036    2.552080   19.035756    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861108    4.403826   10.029370    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691171    6.623581   10.044225    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164716    8.423207   10.841257    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389181    6.247345   10.839547    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860287    8.080784   11.594364    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031723    5.899646   11.577218    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569313    7.723305   12.452459    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758287    5.539063   12.445334    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297525    7.335831   13.254517    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504225    5.116966   13.272820    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954888    6.989360   14.107035    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170124    4.766348   14.088110    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661553    6.627096   14.904719    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868281    4.393091   14.944287    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.395023    6.246041   15.715978    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194193    8.444279   15.721373    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106427    5.875845   16.562456    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863144    8.056088   16.545347    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756329    5.490143   17.431833    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.536741    7.698967   17.478222    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.434806    5.136488   18.276180    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.313356    7.342425   18.203205    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.213647    4.776591   19.025387    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973620    6.984490   18.942054    ( 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 08:20:05  -139.456252  -2.01
iter:   2 08:21:32  -142.103623  -2.05  -2.16
iter:   3 08:22:59  -139.472458  -2.39  -2.01
iter:   4 08:24:27  -137.895569  -3.15  -2.18
iter:   5 08:25:55  -137.846556  -3.56  -2.81
iter:   6 08:27:17  -137.826420c -4.20  -2.84
iter:   7 08:28:44  -137.818250c -4.50  -3.04
iter:   8 08:29:56  -137.815776c -4.37  -3.13
iter:   9 08:31:00  -137.813766c -4.78  -3.27
iter:  10 08:32:21  -137.813835c -5.28  -3.37
iter:  11 08:33:48  -137.812870c -5.36  -3.45
iter:  12 08:35:16  -137.813024c -5.27  -3.56
iter:  13 08:36:44  -137.813154c -5.80  -3.76
iter:  14 08:38:12  -137.812866c -5.91  -3.84
iter:  15 08:39:40  -137.812759c -5.92  -3.94
iter:  16 08:41:07  -137.812653c -6.44  -4.03c
iter:  17 08:42:34  -137.812435c -6.44  -4.11c
iter:  18 08:44:04  -137.812568c -6.56  -4.14c
iter:  19 08:45:31  -137.812408c -7.00  -4.21c
iter:  20 08:46:57  -137.812408c -7.07  -4.34c
iter:  21 08:48:24  -137.812463c -7.27  -4.46c
iter:  22 08:49:50  -137.812429c -7.22  -4.51c
iter:  23 08:51:17  -137.812409c -7.64c -4.64c

Converged after 23 iterations.

Dipole moment: (-161.849045, -0.536871, -0.074466) |e|*Ang

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

Kinetic:       -242.451504
Potential:      +41.370760
External:        +0.000000
XC:             +67.747895
Entropy (-ST):   -2.510923
Local:           -3.224099
--------------------------
Free energy:   -139.067871
Extrapolated:  -137.812409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40394    1.54469
  0   355     -0.38669    1.48121
  0   356     -0.34914    1.32461
  0   357     -0.31495    1.16433

  1   354     -0.33387    1.25472
  1   355     -0.31486    1.16391
  1   356     -0.30451    1.11314
  1   357     -0.29338    1.05795


Fermi level: -0.28178

No gap

Forces in eV/Ang:
  0 Pd    0.02909   -0.02134    0.01107
  1 Pd   -0.00082   -0.05508    0.06566
  2 Au   -0.07780   -0.01147   -0.11948
  3 Au   -0.00989    0.06826   -0.10339
  4 Pd    0.02893    0.00477   -0.08480
  5 Pd   -0.05123    0.03385   -0.07037
  6 Au    0.05075   -0.01961   -0.00893
  7 Pd    0.03581    0.09947    0.09878
  8 Pd   -0.03012    0.01540   -0.12723
  9 Pd    0.02642    0.08859   -0.09097
 10 Pd    0.00835    0.04546   -0.04937
 11 Pd   -0.01257   -0.00885   -0.07863
 12 Pd   -0.00098   -0.00148    0.06762
 13 Pd    0.01284   -0.02525    0.15902
 14 Pd    0.00351    0.04554   -0.07278
 15 Pd    0.02920    0.07407    0.03098
 16 Pd    0.10731   -0.02486   -0.02313
 17 Pd    0.02501    0.02190    0.06372
 18 Au   -0.02939    0.00717    0.10761
 19 Pd   -0.02299   -0.00153    0.04166
 20 Pd   -0.02990    0.00017   -0.01400
 21 Pd    0.03500    0.03655   -0.03177
 22 Pd   -0.07701    0.07215   -0.03658
 23 Au   -0.07054    0.04498   -0.05002
 24 Pd    0.02136   -0.02559    0.09408
 25 Pd    0.05424    0.01114    0.08173
 26 Pd    0.04154    0.06483   -0.01822
 27 Pd   -0.04440   -0.04306   -0.00837
 28 Pd   -0.00150   -0.02578   -0.05268
 29 Pd    0.02545   -0.01850   -0.08871
 30 Pd   -0.07849   -0.07115    0.12833
 31 Au    0.00177   -0.02855    0.03957
 32 Pd   -0.03441   -0.03057    0.10261
 33 Pd   -0.04775   -0.00874    0.00793
 34 Pd   -0.00048   -0.05589   -0.08137
 35 Pd   -0.04031    0.04195   -0.01999
 36 Pd    0.03421   -0.03294    0.07294
 37 Au    0.05316   -0.02174    0.04229
 38 Au   -0.03877   -0.02055    0.05638
 39 Pd   -0.08676   -0.01703    0.00883
 40 Pd   -0.03743   -0.08423   -0.08520
 41 Pd    0.09582   -0.04462   -0.13143
 42 Pd    0.02733   -0.02937    0.03954
 43 Au    0.04957    0.00500    0.11689
 44 Au    0.05526   -0.02909    0.10585
 45 Pd   -0.01108   -0.06159    0.00279
 46 Au   -0.02772   -0.01963   -0.04351
 47 Pd    0.01760    0.05038   -0.02414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304131   -0.019056   10.097909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.049334    2.152909   10.061630    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630150    4.007258   10.705030    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821067    1.791447   10.711396    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258959    3.671806   11.565345    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498944    1.453359   11.590211    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935871    3.293809   12.446450    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152903    1.102486   12.466910    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729973    2.884430   13.282453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909030    0.716641   13.285805    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389816    2.565650   14.087314    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587263    0.354649   14.091680    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062307    2.165946   14.910990    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270047    0.021395   14.883081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787402    1.811247   15.727686    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591701    4.027095   15.735448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487638    1.450964   16.519601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313752    3.638710   16.535786    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218856    1.091387   17.492428    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013641    3.283350   17.446109    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930381    0.726811   18.166660    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658321    2.919297   18.162297    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.519999    0.398975   18.943987    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.337366    2.557557   19.030854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862818    4.400848   10.051505    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705572    6.631843   10.064679    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168225    8.432309   10.843625    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383479    6.244471   10.842798    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856516    8.083262   11.576398    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026463    5.904487   11.550947    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559319    7.718338   12.470913    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754747    5.536167   12.451291    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296103    7.333897   13.263105    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497979    5.111959   13.269013    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951578    6.983925   14.096106    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167269    4.772277   14.081134    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666706    6.629409   14.915204    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.874289    4.388816   14.949504    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.387658    6.249747   15.729100    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181911    8.445531   15.721288    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105511    5.865551   16.551757    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876674    8.047744   16.522509    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758953    5.484706   17.451122    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.543216    7.699222   17.514965    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.435209    5.133620   18.306978    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.316481    7.334486   18.203303    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.214906    4.775247   19.019353    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977118    6.997362   18.923617    ( 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 08:53:23  -138.598058  -2.15
iter:   2 08:54:50  -141.941748  -2.25  -2.30
iter:   3 08:56:16  -138.433414  -2.63  -2.00
iter:   4 08:57:36  -137.910417  -3.40  -2.43
iter:   5 08:58:43  -137.890142  -3.81  -2.93
iter:   6 08:59:55  -137.877348c -4.23  -2.98
iter:   7 09:01:22  -137.873376c -4.55  -3.17
iter:   8 09:02:49  -137.872985c -4.74  -3.27
iter:   9 09:04:16  -137.873699c -5.06  -3.37
iter:  10 09:05:41  -137.872104c -5.18  -3.37
iter:  11 09:07:08  -137.871212c -5.45  -3.59
iter:  12 09:08:36  -137.871073c -5.53  -3.75
iter:  13 09:10:04  -137.870929c -6.05  -3.80
iter:  14 09:11:30  -137.870831c -6.09  -3.92
iter:  15 09:12:58  -137.870639c -6.12  -4.03c
iter:  16 09:14:24  -137.871009c -6.45  -4.21c
iter:  17 09:15:52  -137.870657c -6.78  -4.07c
iter:  18 09:17:19  -137.870703c -7.04  -4.32c
iter:  19 09:18:47  -137.870759c -7.01  -4.39c
iter:  20 09:20:13  -137.870767c -7.31  -4.43c
iter:  21 09:21:41  -137.870768c -7.58c -4.54c

Converged after 21 iterations.

Dipole moment: (-160.935424, -0.152523, -0.071435) |e|*Ang

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

Kinetic:       -243.760833
Potential:      +42.348028
External:        +0.000000
XC:             +67.987154
Entropy (-ST):   -2.496197
Local:           -3.197019
--------------------------
Free energy:   -139.118867
Extrapolated:  -137.870768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41071    1.53995
  0   355     -0.39376    1.47719
  0   356     -0.35580    1.31809
  0   357     -0.32135    1.15603

  1   354     -0.34224    1.25594
  1   355     -0.32206    1.15948
  1   356     -0.31001    1.10025
  1   357     -0.30054    1.05321


Fermi level: -0.28989

No gap

Forces in eV/Ang:
  0 Pd    0.00270   -0.00538    0.00847
  1 Pd    0.01133    0.00251   -0.02153
  2 Au   -0.02335    0.03200   -0.04554
  3 Au   -0.01972    0.02104   -0.07333
  4 Pd    0.02782    0.00898   -0.02022
  5 Pd    0.00268   -0.00550   -0.03659
  6 Au   -0.02500    0.01835    0.06345
  7 Pd   -0.02417   -0.02023    0.09568
  8 Pd    0.00770    0.05385   -0.05521
  9 Pd   -0.00472    0.00069   -0.04069
 10 Pd   -0.02838    0.02753   -0.01078
 11 Pd    0.00660    0.03788   -0.06053
 12 Pd    0.00743    0.06603    0.07378
 13 Pd   -0.00580   -0.01005    0.09280
 14 Pd    0.06537    0.01311   -0.04022
 15 Pd    0.02903   -0.01522   -0.00961
 16 Pd    0.01851    0.01500   -0.02921
 17 Pd   -0.00825    0.01433   -0.00086
 18 Au   -0.02078    0.02006    0.05680
 19 Pd   -0.02968   -0.00149   -0.02698
 20 Pd   -0.07166   -0.00356   -0.05632
 21 Pd    0.02856    0.03572   -0.03494
 22 Pd    0.01171    0.02566   -0.00888
 23 Au   -0.02949    0.00567   -0.00766
 24 Pd    0.00157    0.00274   -0.03471
 25 Pd   -0.00375   -0.01771    0.01686
 26 Pd    0.01385   -0.00179    0.00876
 27 Pd   -0.00641   -0.02331    0.01350
 28 Pd    0.01440   -0.03655   -0.01601
 29 Pd    0.02865   -0.02750   -0.00940
 30 Pd    0.00920    0.01465    0.09187
 31 Au    0.01382    0.00018    0.04961
 32 Pd   -0.04953    0.01180    0.03111
 33 Pd   -0.02857   -0.00214    0.00742
 34 Pd   -0.00117   -0.01049   -0.07614
 35 Pd   -0.02714   -0.01532   -0.02915
 36 Pd    0.00564   -0.06542    0.05862
 37 Au    0.03217   -0.01744    0.03975
 38 Au   -0.01047   -0.08088    0.02282
 39 Pd    0.02333   -0.02488    0.00879
 40 Pd   -0.00595   -0.02186   -0.05643
 41 Pd    0.01509   -0.00055   -0.06046
 42 Pd    0.02403    0.00435   -0.00927
 43 Au   -0.00355   -0.01507    0.07838
 44 Au    0.02893    0.02776    0.04905
 45 Pd   -0.00536   -0.03549    0.02532
 46 Au   -0.00354   -0.00089    0.00135
 47 Pd    0.00193   -0.00097   -0.00782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308379   -0.022870   10.110963    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.047355    2.145250   10.067259    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627847    4.007547   10.682781    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821938    1.793395   10.686871    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259506    3.674417   11.550353    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498063    1.453235   11.576576    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.934885    3.296983   12.456181    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148009    1.103073   12.484779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731666    2.888471   13.266779    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910908    0.719995   13.276043    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387848    2.570727   14.081711    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587631    0.357208   14.079216    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062519    2.171093   14.922977    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268651    0.020813   14.900493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794556    1.811667   15.718766    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598288    4.029227   15.737420    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496195    1.449935   16.511551    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316669    3.638876   16.538801    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218125    1.092688   17.517135    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012828    3.280970   17.453093    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923989    0.725951   18.155185    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659934    2.924108   18.152787    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.509913    0.409529   18.933822    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.325571    2.560030   19.028619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863227    4.400435   10.057027    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712159    6.634451   10.076475    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170482    8.434972   10.847456    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380929    6.241378   10.847357    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855885    8.081456   11.564605    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025759    5.904753   11.536458    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557985    7.720624   12.489917    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753964    5.534352   12.460802    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289907    7.336015   13.267766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491620    5.108575   13.266406    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949342    6.981122   14.081936    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164412    4.771814   14.072961    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669424    6.623473   14.927220    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879965    4.384551   14.955267    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.382477    6.242396   15.739853    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180886    8.443776   15.722316    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105637    5.859726   16.540969    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883219    8.044231   16.505053    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762947    5.483212   17.460982    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.545409    7.696784   17.544359    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.437296    5.137120   18.328826    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.318012    7.326956   18.206410    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.216293    4.775010   19.017322    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979005    7.003440   18.911391    ( 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 09:23:47  -137.999343  -2.47
iter:   2 09:25:15  -137.995709  -3.19  -2.74
iter:   3 09:26:42  -138.034915c -3.60  -2.79
iter:   4 09:28:09  -137.910344c -3.99  -2.66
iter:   5 09:29:36  -137.899299c -4.55  -3.08
iter:   6 09:31:04  -137.896657c -4.67  -3.26
iter:   7 09:32:32  -137.895746c -4.91  -3.38
iter:   8 09:33:59  -137.895403c -5.16  -3.48
iter:   9 09:35:25  -137.895264c -5.45  -3.62
iter:  10 09:36:53  -137.896764c -5.38  -3.64
iter:  11 09:38:17  -137.894882c -5.80  -3.64
iter:  12 09:39:44  -137.894838c -5.97  -3.80
iter:  13 09:41:12  -137.894836c -6.33  -3.99
iter:  14 09:42:40  -137.894777c -6.34  -4.08c
iter:  15 09:44:07  -137.894604c -6.49  -4.24c
iter:  16 09:45:35  -137.894789c -6.81  -4.34c
iter:  17 09:47:01  -137.894585c -7.01  -4.29c
iter:  18 09:48:28  -137.894612c -7.25  -4.46c
iter:  19 09:49:54  -137.894608c -7.25  -4.58c
iter:  20 09:51:22  -137.894611c -7.57c -4.69c

Converged after 20 iterations.

Dipole moment: (-160.686145, 0.015461, -0.068393) |e|*Ang

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

Kinetic:       -244.991259
Potential:      +43.338219
External:        +0.000000
XC:             +68.209072
Entropy (-ST):   -2.487030
Local:           -3.207127
--------------------------
Free energy:   -139.138126
Extrapolated:  -137.894611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41545    1.53703
  0   355     -0.39847    1.47387
  0   356     -0.36038    1.31365
  0   357     -0.32568    1.14995

  1   354     -0.34789    1.25633
  1   355     -0.32648    1.15386
  1   356     -0.31383    1.09158
  1   357     -0.30501    1.04772


Fermi level: -0.29546

No gap

Forces in eV/Ang:
  0 Pd   -0.00203   -0.00582    0.00334
  1 Pd    0.01779    0.02159    0.00558
  2 Au    0.00332    0.02530    0.00324
  3 Au   -0.02105   -0.00084   -0.01729
  4 Pd    0.01416   -0.01336    0.01085
  5 Pd    0.00110    0.00642   -0.02317
  6 Au   -0.03468   -0.02390   -0.00982
  7 Pd   -0.00254    0.00337    0.05118
  8 Pd    0.00704    0.02968   -0.04535
  9 Pd   -0.01057    0.00393   -0.00725
 10 Pd   -0.01874    0.00777    0.00044
 11 Pd    0.00754    0.03110   -0.02986
 12 Pd    0.00425    0.01709    0.06170
 13 Pd    0.00514   -0.00688    0.09309
 14 Pd    0.05741   -0.00549   -0.04022
 15 Pd    0.02091   -0.04311   -0.01393
 16 Pd   -0.00857    0.00571   -0.00825
 17 Pd   -0.02480    0.00278   -0.00728
 18 Au   -0.03739    0.00139    0.00155
 19 Pd   -0.01224    0.00883   -0.04573
 20 Pd   -0.02017   -0.00575   -0.04909
 21 Pd    0.00387    0.02033   -0.03412
 22 Pd    0.00819   -0.00031   -0.00999
 23 Au   -0.00206    0.00246    0.00918
 24 Pd   -0.00879    0.00806   -0.03350
 25 Pd   -0.02102   -0.01879    0.01061
 26 Pd   -0.00181   -0.01552    0.00818
 27 Pd    0.00464   -0.00236    0.01864
 28 Pd    0.02538   -0.01798   -0.00851
 29 Pd    0.02212   -0.02336    0.02157
 30 Pd    0.00588   -0.00342    0.03758
 31 Au    0.02649    0.01934   -0.00929
 32 Pd   -0.02982   -0.01349    0.03891
 33 Pd    0.00306    0.00944    0.00802
 34 Pd   -0.00796    0.00689   -0.04041
 35 Pd   -0.04266    0.00701   -0.00937
 36 Pd   -0.00286   -0.03115    0.04009
 37 Au    0.01953    0.00221    0.04107
 38 Au    0.02146   -0.04655   -0.01727
 39 Pd    0.01895   -0.01524   -0.01606
 40 Pd    0.00797    0.00653   -0.03359
 41 Pd    0.00096    0.01781   -0.01520
 42 Pd    0.00909    0.01313   -0.02830
 43 Au   -0.03140    0.01150    0.02263
 44 Au    0.01008    0.01498    0.01681
 45 Pd    0.00408   -0.00588    0.02164
 46 Au    0.01141    0.00120    0.00741
 47 Pd   -0.00118   -0.00507   -0.01364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310713   -0.026001   10.119653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.048150    2.143322   10.072429    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627740    4.009893   10.671437    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820396    1.793817   10.672207    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260216    3.673754   11.543098    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497363    1.454563   11.565784    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.931358    3.295091   12.458874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145495    1.104577   12.499781    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732771    2.893576   13.251222    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910688    0.723141   13.270065    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385221    2.573784   14.078355    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588747    0.361652   14.069213    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063192    2.174018   14.936767    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268822    0.019674   14.922359    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804655    1.810256   15.708787    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604723    4.025138   15.737570    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499974    1.449357   16.506650    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314938    3.638818   16.540429    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.212522    1.092600   17.530574    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011682    3.280718   17.452078    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920196    0.724760   18.142751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660249    2.928664   18.143025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.503875    0.415267   18.926216    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.319044    2.561945   19.028613    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862150    4.401241   10.057206    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713500    6.634208   10.084647    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170986    8.434335   10.850974    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380317    6.240119   10.852669    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858466    8.079697   11.556281    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027374    5.902624   11.530907    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557933    7.721088   12.503737    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756563    5.534695   12.463816    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283648    7.335121   13.274721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488740    5.107737   13.264774    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946851    6.980419   14.069932    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158316    4.772983   14.067109    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670634    6.617986   14.938799    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884823    4.382909   14.962043    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.382141    6.234804   15.744835    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181782    8.441539   15.720429    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106973    5.858042   16.531621    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886900    8.044702   16.494130    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766032    5.484188   17.463690    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.543016    7.697358   17.562752    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.439317    5.140567   18.342772    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.319508    7.322569   18.210160    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.218791    4.774912   19.016769    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980101    7.006695   18.901726    ( 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 09:53:27  -137.955979  -2.68
iter:   2 09:54:53  -138.107403  -3.40  -2.88
iter:   3 09:56:21  -137.953156c -3.73  -2.61
iter:   4 09:57:48  -137.908063c -4.41  -2.87
iter:   5 09:59:15  -137.906354c -4.78  -3.30
iter:   6 10:00:41  -137.905130c -5.00  -3.38
iter:   7 10:02:08  -137.904428c -5.04  -3.47
iter:   8 10:03:34  -137.904450c -5.35  -3.64
iter:   9 10:05:01  -137.904956c -5.64  -3.77
iter:  10 10:06:28  -137.904367c -5.72  -3.58
iter:  11 10:07:54  -137.904001c -5.99  -3.92
iter:  12 10:09:20  -137.904029c -6.21  -4.04c
iter:  13 10:10:47  -137.903924c -6.58  -4.14c
iter:  14 10:12:14  -137.903905c -6.66  -4.22c
iter:  15 10:13:41  -137.903746c -6.63  -4.35c
iter:  16 10:15:08  -137.903832c -6.90  -4.14c
iter:  17 10:16:35  -137.903770c -7.32  -4.52c
iter:  18 10:18:00  -137.903780c -7.43c -4.66c

Converged after 18 iterations.

Dipole moment: (-160.730954, 0.256577, -0.066497) |e|*Ang

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

Kinetic:       -245.283156
Potential:      +43.561118
External:        +0.000000
XC:             +68.265813
Entropy (-ST):   -2.481491
Local:           -3.206811
--------------------------
Free energy:   -139.144526
Extrapolated:  -137.903780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41866    1.53711
  0   355     -0.40140    1.47286
  0   356     -0.36198    1.30650
  0   357     -0.32757    1.14359

  1   354     -0.35130    1.25733
  1   355     -0.32900    1.15061
  1   356     -0.31594    1.08627
  1   357     -0.30674    1.04047


Fermi level: -0.29865

No gap

Forces in eV/Ang:
  0 Pd   -0.00166    0.00127    0.01145
  1 Pd    0.00533    0.01168    0.00184
  2 Au    0.01063    0.00760    0.01839
  3 Au   -0.00477   -0.01088    0.01488
  4 Pd   -0.00600   -0.01697    0.02543
  5 Pd    0.00783    0.00288   -0.00791
  6 Au   -0.00871   -0.00172    0.00482
  7 Pd   -0.00674   -0.01650    0.01736
  8 Pd   -0.00637    0.01288   -0.01846
  9 Pd   -0.00962   -0.00569    0.01098
 10 Pd   -0.00141   -0.01985    0.00792
 11 Pd    0.01625    0.00554   -0.00452
 12 Pd    0.00507   -0.00093    0.01626
 13 Pd    0.00297   -0.01176    0.02806
 14 Pd    0.02010   -0.00445   -0.03277
 15 Pd    0.00200   -0.03099   -0.02460
 16 Pd   -0.02910    0.00615    0.01824
 17 Pd   -0.01851   -0.00085    0.00071
 18 Au   -0.01061   -0.00862   -0.01686
 19 Pd   -0.00589    0.00144   -0.04418
 20 Pd    0.00033    0.00521   -0.03833
 21 Pd   -0.00466    0.00137   -0.01737
 22 Pd    0.00041   -0.00050    0.00091
 23 Au    0.00311    0.00423    0.01562
 24 Pd   -0.00499    0.00589   -0.02193
 25 Pd   -0.01450   -0.01127   -0.01161
 26 Pd   -0.00966   -0.01665    0.01828
 27 Pd    0.01018    0.00627    0.01459
 28 Pd    0.01345    0.00826    0.00459
 29 Pd    0.01209   -0.01422    0.03857
 30 Pd    0.01203    0.01038    0.00748
 31 Au    0.00210    0.00267   -0.00709
 32 Pd   -0.00849    0.00304    0.01694
 33 Pd    0.00724    0.01005    0.01252
 34 Pd    0.01057    0.01589   -0.00543
 35 Pd   -0.00157   -0.01351    0.00848
 36 Pd   -0.00234    0.00268   -0.00215
 37 Au    0.00215    0.00239   -0.02479
 38 Au    0.01332   -0.00405   -0.00322
 39 Pd    0.01304   -0.00442   -0.01555
 40 Pd    0.00452    0.02226   -0.00277
 41 Pd   -0.01224    0.01740    0.00087
 42 Pd    0.00450    0.01356   -0.02937
 43 Au   -0.01693   -0.00410   -0.01085
 44 Au   -0.00625    0.00841   -0.01000
 45 Pd   -0.00306    0.01700   -0.00336
 46 Au    0.01926   -0.00101   -0.00281
 47 Pd   -0.00117   -0.00825   -0.01139

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.706    46.706   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    150.350   150.350   1.2% |
Hamiltonian:                                24.718     0.146   0.0% |
 Atomic:                                     5.099     3.675   0.0% |
  XC Correction:                             1.424     1.424   0.0% |
 Calculate atomic Hamiltonians:             13.784    13.784   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.607     5.607   0.0% |
LCAO initialization:                       134.654     0.392   0.0% |
 LCAO eigensolver:                           7.035     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.507     0.507   0.0% |
  Potential matrix:                          6.354     6.354   0.0% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             125.707   125.707   1.0% |
 Set positions (LCAO WFS):                   1.520     0.330   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.815     0.815   0.0% |
  ST tci:                                    0.302     0.302   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.783     0.783   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                               12347.458   748.415   5.9% |-|
 Davidson:                               10012.744  1801.614  14.1% |-----|
  Apply H:                                1074.485  1053.510   8.3% |--|
   HMM T:                                   20.976    20.976   0.2% |
  Subspace diag:                          1742.679     0.045   0.0% |
   calc_h_matrix:                         1317.163   246.408   1.9% ||
    Apply H:                              1070.755  1049.148   8.2% |--|
     HMM T:                                 21.607    21.607   0.2% |
   diagonalize:                             49.207    49.207   0.4% |
   rotate_psi:                             376.263   376.263   2.9% ||
  calc. matrices:                         3716.123  1581.241  12.4% |----|
   Apply H:                               2134.882  2092.802  16.4% |------|
    HMM T:                                  42.080    42.080   0.3% |
  diagonalize:                             937.555   937.555   7.4% |--|
  rotate_psi:                              740.288   740.288   5.8% |-|
 Density:                                 1049.428     0.010   0.0% |
  Atomic density matrices:                   2.303     2.303   0.0% |
  Mix:                                     384.339   384.339   3.0% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          662.624   662.616   5.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              503.969     3.197   0.0% |
  Atomic:                                   73.922    40.391   0.3% |
   XC Correction:                           33.531    33.531   0.3% |
  Calculate atomic Hamiltonians:           300.521   300.521   2.4% ||
  Communicate:                               0.080     0.080   0.0% |
  Poisson:                                   1.424     1.424   0.0% |
  XC 3D grid:                              124.826   124.826   1.0% |
 Orthonormalize:                            32.902     0.004   0.0% |
  calc_s_matrix:                             5.286     5.286   0.0% |
  inverse-cholesky:                          0.766     0.766   0.0% |
  projections:                              18.221    18.221   0.1% |
  rotate_psi_s:                              8.625     8.625   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.492    50.492   0.4% |
-------------------------------------------------------------------
Total:                                             12755.212 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 10:18:25 2023
