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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 18:32:57 2023
Arch:   x86_64
Pid:    62217
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: 222.61 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    Au                 
                                        Pd        
                   Pd             Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 18:36:02  -174.272347
iter:   2 18:37:04  -162.580118  -1.30  -1.20
iter:   3 18:38:06  -164.934292  -1.52  -1.27
iter:   4 18:39:08  -174.621395  -1.07  -1.27
iter:   5 18:40:10  -154.007922  -0.68  -1.28
iter:   6 18:41:12  -142.989554  -1.62  -1.65
iter:   7 18:42:14  -137.082331  -1.76  -1.77
iter:   8 18:43:16  -136.227829  -2.38  -1.81
iter:   9 18:44:18  -136.586006  -2.13  -1.90
iter:  10 18:45:20  -134.744891  -2.45  -1.97
iter:  11 18:46:22  -134.542645  -2.95  -2.13
iter:  12 18:47:23  -134.400168c -3.01  -2.17
iter:  13 18:48:25  -134.291158c -3.27  -2.22
iter:  14 18:49:26  -134.244016c -2.95  -2.29
iter:  15 18:50:28  -134.217865c -3.37  -2.33
iter:  16 18:51:30  -134.284846c -3.75  -2.41
iter:  17 18:52:32  -134.155009c -3.85  -2.40
iter:  18 18:53:34  -134.147254c -3.55  -2.55
iter:  19 18:54:35  -134.148428c -3.97  -2.69
iter:  20 18:55:37  -134.136087c -4.14  -2.77
iter:  21 18:56:39  -134.134229c -4.43  -2.88
iter:  22 18:57:41  -134.141967c -4.34  -2.95
iter:  23 18:58:44  -134.133595c -4.76  -2.96
iter:  24 18:59:46  -134.123133c -4.38  -3.03
iter:  25 19:00:48  -134.122114c -5.02  -3.17
iter:  26 19:01:50  -134.121495c -5.41  -3.22
iter:  27 19:02:53  -134.121464c -5.17  -3.28
iter:  28 19:03:55  -134.121767c -5.27  -3.38
iter:  29 19:04:56  -134.122157c -5.45  -3.39
iter:  30 19:05:58  -134.120633c -5.85  -3.43
iter:  31 19:07:00  -134.121043c -5.67  -3.56
iter:  32 19:08:01  -134.120743c -5.78  -3.64
iter:  33 19:09:03  -134.120786c -6.22  -3.85
iter:  34 19:10:05  -134.120484c -6.36  -3.98
iter:  35 19:11:06  -134.120676c -6.73  -4.11c
iter:  36 19:12:08  -134.120495c -6.47  -4.19c
iter:  37 19:13:10  -134.120546c -7.30  -4.36c
iter:  38 19:14:12  -134.120508c -7.23  -4.49c
iter:  39 19:15:14  -134.120501c -7.52c -4.64c

Converged after 39 iterations.

Dipole moment: (-156.602175, 0.802010, 0.028332) |e|*Ang

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

Kinetic:       -225.377758
Potential:      +27.736868
External:        +0.000000
XC:             +68.172881
Entropy (-ST):   -2.577030
Local:           -3.363977
--------------------------
Free energy:   -135.409015
Extrapolated:  -134.120501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47474    1.47210
  0   350     -0.45825    1.40561
  0   351     -0.42074    1.23810
  0   352     -0.39766    1.12670

  1   349     -0.42023    1.23569
  1   350     -0.40136    1.14487
  1   351     -0.38582    1.06809
  1   352     -0.36096    0.94392


Fermi level: -0.37219

No gap

Forces in eV/Ang:
  0 Pd   -0.15548   -0.10616    0.35426
  1 Au   -0.06914    0.17690   -0.09029
  2 Pd   -0.06740    0.04029    0.15304
  3 Pd    0.28892    0.14919   -0.00735
  4 Pd   -0.10460    0.17323   -0.34869
  5 Pd   -0.11480   -0.04605   -0.35190
  6 Pd    0.04112    0.40522   -0.12802
  7 Pd   -0.43485    0.09957   -0.16914
  8 Pd    0.01309    0.13212   -0.02450
  9 Au    0.44595    0.15547    0.10360
 10 Au   -0.23615    0.02324   -0.07486
 11 Pd    0.11911   -0.11006   -0.02080
 12 Au   -0.02481    0.02858   -0.03730
 13 Pd   -0.17083   -0.23175    0.08077
 14 Pd    0.18210    0.02878   -0.17698
 15 Pd   -0.02686    0.23789   -0.09745
 16 Pd    0.25471   -0.02554    0.14235
 17 Pd   -0.03600    0.21571    0.43869
 18 Pd   -0.11037   -0.14885    0.34420
 19 Au   -0.18349    0.13537    0.62004
 20 Pd   -0.16741   -0.01256    0.05519
 21 Au    0.12719    0.10458    0.44684
 22 Pd    0.09534    0.08144   -0.22789
 23 Pd   -0.17856   -0.10475   -0.57771
 24 Pd    0.13152    0.03792    0.44907
 25 Pd    0.08651   -0.06820    0.51787
 26 Au    0.16522   -0.29218   -0.70505
 27 Pd   -0.17048   -0.14074   -0.01096
 28 Pd    0.25778   -0.09427   -0.30711
 29 Pd    0.14138   -0.18742   -0.30055
 30 Pd   -0.26472    0.02072   -0.11766
 31 Pd   -0.04660    0.04610   -0.03964
 32 Au   -0.21834   -0.36112    0.22993
 33 Pd   -0.13415   -0.01692   -0.03426
 34 Pd    0.21436   -0.24475   -0.03933
 35 Pd    0.09747    0.16692    0.09738
 36 Pd    0.07766   -0.09072   -0.19867
 37 Pd    0.14532    0.24424   -0.27608
 38 Pd   -0.03638   -0.02112    0.22323
 39 Pd   -0.18098   -0.16147    0.27857
 40 Pd   -0.24264   -0.21685    0.11613
 41 Au    0.15825    0.00944   -0.12957
 42 Pd    0.12744   -0.03274    0.18108
 43 Pd    0.29102   -0.07685    0.21957
 44 Pd    0.12330    0.08331   -0.30104
 45 Pd   -0.14349   -0.04635   -0.29534
 46 Au   -0.06379    0.03868    0.05805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.265338   -0.010616   10.035426    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069158    2.216335    9.990971    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581367    4.034878   10.834691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821813    1.847123   10.818651    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270425    3.681731   11.603904    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474220    1.461158   11.603583    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977778    3.338490   12.445358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134994    1.109280   12.441246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691822    2.944738   13.275097    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.939923    0.748428   13.287906    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359677    2.567410   14.089448    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600017    0.355435   14.094853    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073591    2.201503   14.912590    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263803   -0.023175   14.924397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811130    1.835082   15.718008    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585421    4.054638   15.725961    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511171    1.463210   16.569327    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277286    3.685979   16.598962    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167442    1.084437   17.408900    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.955316    3.311505   17.436484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878587    0.731625   18.199385    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.703232    2.941985   18.238550    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597641    0.374585   18.990464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365437    2.554611   18.955481    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884410    4.401082   10.044907    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675096    6.589115   10.051787    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.195001    8.398921   10.748882    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366245    6.215420   10.818291    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.897037    8.052272   11.608063    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090210    5.844311   11.608718    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537566    7.697330   12.446394    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764191    5.501223   12.454195    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.259052    7.292705   13.300540    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472285    5.128480   13.274121    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995101    6.937901   14.093000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188226    4.780423   14.106671    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674210    6.586863   14.896453    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885790    4.421714   14.888712    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379655    6.227382   15.758029    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160381    8.411993   15.763563    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.051808    5.841368   16.566706    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887084    8.062642   16.542136    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781595    5.493338   17.392588    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593139    7.687572   17.396436    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498030    5.138503   18.163762    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266537    7.324182   18.164333    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.967286    6.966244   19.019057    ( 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 19:16:45  -141.660332  -1.31
iter:   2 19:17:47  -144.369261  -1.57  -1.85
iter:   3 19:18:49  -142.563785  -1.77  -1.80
iter:   4 19:19:52  -135.384821  -2.54  -1.83
iter:   5 19:20:54  -134.743759  -2.82  -2.30
iter:   6 19:21:57  -134.627730  -3.17  -2.47
iter:   7 19:22:59  -134.541033c -3.49  -2.53
iter:   8 19:24:01  -134.552377c -3.37  -2.70
iter:   9 19:25:03  -134.497932c -3.97  -2.71
iter:  10 19:26:05  -134.492801c -4.45  -2.93
iter:  11 19:27:08  -134.489379c -4.71  -3.01
iter:  12 19:28:10  -134.487300c -4.57  -3.09
iter:  13 19:29:14  -134.486663c -4.67  -3.24
iter:  14 19:30:16  -134.489561c -5.02  -3.33
iter:  15 19:31:18  -134.489562c -5.25  -3.36
iter:  16 19:32:20  -134.485911c -5.28  -3.26
iter:  17 19:33:22  -134.485302c -5.35  -3.62
iter:  18 19:34:24  -134.485310c -5.60  -3.75
iter:  19 19:35:26  -134.485052c -6.10  -3.88
iter:  20 19:36:28  -134.485221c -6.28  -3.95
iter:  21 19:37:29  -134.485008c -6.38  -3.99
iter:  22 19:38:31  -134.484985c -6.33  -3.85
iter:  23 19:39:33  -134.484875c -6.67  -4.16c
iter:  24 19:40:35  -134.484916c -7.07  -4.25c
iter:  25 19:41:37  -134.484867c -7.13  -4.30c
iter:  26 19:42:39  -134.484957c -7.19  -4.35c
iter:  27 19:43:42  -134.484835c -7.14  -4.43c
iter:  28 19:44:45  -134.484942c -7.33  -4.22c
iter:  29 19:45:48  -134.484936c -7.66c -4.55c

Converged after 29 iterations.

Dipole moment: (-155.686655, 2.631949, 0.029157) |e|*Ang

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

Kinetic:       -232.917029
Potential:      +33.933144
External:        +0.000000
XC:             +69.121276
Entropy (-ST):   -2.569431
Local:           -3.337611
--------------------------
Free energy:   -135.769651
Extrapolated:  -134.484936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48137    1.46152
  0   350     -0.46944    1.41330
  0   351     -0.43240    1.24906
  0   352     -0.40917    1.13738

  1   349     -0.42770    1.22687
  1   350     -0.40686    1.12605
  1   351     -0.39206    1.05268
  1   352     -0.37308    0.95781


Fermi level: -0.38152

No gap

Forces in eV/Ang:
  0 Pd   -0.05150   -0.07600    0.17204
  1 Au    0.02128    0.01945    0.02599
  2 Pd    0.00016   -0.01417    0.06206
  3 Pd    0.04746   -0.01423   -0.02527
  4 Pd   -0.07602    0.09961   -0.16496
  5 Pd   -0.11077    0.03845   -0.21786
  6 Pd   -0.07826    0.00964    0.01120
  7 Pd    0.03160   -0.02970   -0.03624
  8 Pd    0.02397    0.08881   -0.02962
  9 Au   -0.11527   -0.17330   -0.18730
 10 Au    0.00636    0.06570    0.00960
 11 Pd    0.11832   -0.04767   -0.05582
 12 Au   -0.04287    0.02582    0.07250
 13 Pd   -0.04160   -0.03911    0.01752
 14 Pd    0.05808    0.15994    0.14775
 15 Pd   -0.03341    0.02396    0.03197
 16 Pd    0.07900    0.02884   -0.07611
 17 Pd    0.06790    0.01138    0.09486
 18 Pd    0.01243   -0.00395    0.16111
 19 Au    0.00400    0.00570    0.28012
 20 Pd   -0.03138    0.04280   -0.01507
 21 Au   -0.10169    0.06251    0.14263
 22 Pd    0.01089   -0.01370   -0.15770
 23 Pd   -0.04391   -0.04942   -0.22770
 24 Pd    0.11742    0.02090    0.16088
 25 Pd    0.04437   -0.07760    0.21261
 26 Au    0.10492   -0.08310   -0.14965
 27 Pd   -0.01316   -0.03352    0.01517
 28 Pd   -0.04631    0.01001   -0.22354
 29 Pd   -0.04952    0.07206   -0.19327
 30 Pd   -0.05088    0.02511    0.06382
 31 Pd    0.01080    0.06851    0.03750
 32 Au    0.07572    0.14219   -0.12068
 33 Pd   -0.04056   -0.02533   -0.01635
 34 Pd   -0.01217    0.01437   -0.07838
 35 Pd   -0.02349   -0.06971    0.05514
 36 Pd    0.07341   -0.01936   -0.02233
 37 Pd    0.01809   -0.00906    0.08424
 38 Pd   -0.05936   -0.07229    0.00348
 39 Pd   -0.01148   -0.00838   -0.00046
 40 Pd    0.01963   -0.08928    0.11470
 41 Au    0.04875   -0.09099   -0.03382
 42 Pd    0.00651   -0.00319    0.08844
 43 Pd    0.04599   -0.05570    0.14946
 44 Pd    0.03923    0.04673   -0.07937
 45 Pd   -0.00953   -0.04633   -0.01912
 46 Au   -0.04594    0.06180   -0.06300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.255932   -0.022134   10.063684    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.070489    2.222151    9.992486    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580096    4.033881   10.845368    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.833270    1.848205   10.815357    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258935    3.697481   11.576637    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458196    1.465075   11.569652    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968798    3.347455   12.444304    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130609    1.107481   12.433484    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695065    2.958353   13.270932    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.934079    0.729777   13.266515    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.355947    2.576056   14.089212    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617066    0.347377   14.087488    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067766    2.205273   14.920924    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255339   -0.032496   14.928131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.821867    1.855594   15.733059    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580738    4.062185   15.728084    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525910    1.466320   16.562555    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285071    3.691532   16.619203    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166879    1.081093   17.435600    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.952300    3.314809   17.483321    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871464    0.736726   18.198561    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.692977    2.951789   18.264910    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600826    0.374435   18.966417    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356537    2.546436   18.915997    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901584    4.404417   10.073587    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682290    6.578123   10.088243    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.211261    8.382953   10.716699    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.361337    6.208540   10.819974    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.896195    8.051716   11.574280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086738    5.849715   11.578840    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526145    7.700861   12.452105    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764646    5.510656   12.458117    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.264320    7.303534   13.289882    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.464654    5.124994   13.271423    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997688    6.935007   14.082464    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187162    4.774919   14.115419    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684860    6.582709   14.889860    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890832    4.425262   14.893937    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371549    6.217955   15.762740    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155482    8.407854   15.768842    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.049610    5.826072   16.583245    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896199    8.051467   16.535433    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784849    5.492313   17.407095    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604454    7.679148   17.419296    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505288    5.145931   18.148090    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262599    7.317512   18.156289    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.960331    6.974698   19.012306    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:47:21  -136.764645  -1.83
iter:   2 19:48:23  -137.241108  -2.07  -2.10
iter:   3 19:49:25  -137.837498  -2.35  -2.09
iter:   4 19:50:27  -134.672922  -3.01  -2.01
iter:   5 19:51:29  -134.622262  -3.44  -2.74
iter:   6 19:52:50  -134.600575c -3.94  -2.78
iter:   7 19:53:54  -134.588808c -4.33  -2.91
iter:   8 19:54:58  -134.583622c -4.19  -3.00
iter:   9 19:56:03  -134.579879c -4.58  -3.14
iter:  10 19:57:07  -134.579810c -5.03  -3.28
iter:  11 19:58:11  -134.578630c -4.98  -3.38
iter:  12 19:59:15  -134.578765c -5.21  -3.48
iter:  13 20:00:19  -134.578452c -5.69  -3.65
iter:  14 20:01:23  -134.578186c -5.70  -3.72
iter:  15 20:02:27  -134.578068c -5.74  -3.82
iter:  16 20:03:31  -134.577777c -6.06  -3.95
iter:  17 20:04:35  -134.577862c -6.23  -4.02c
iter:  18 20:05:39  -134.577603c -6.43  -4.10c
iter:  19 20:06:43  -134.577659c -6.98  -4.24c
iter:  20 20:07:47  -134.577646c -6.92  -4.35c
iter:  21 20:08:50  -134.577637c -7.03  -4.47c
iter:  22 20:09:55  -134.577684c -7.30  -4.50c
iter:  23 20:10:59  -134.577685c -7.46c -4.70c

Converged after 23 iterations.

Dipole moment: (-154.619684, 3.283418, 0.028814) |e|*Ang

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

Kinetic:       -234.466604
Potential:      +35.116305
External:        +0.000000
XC:             +69.423200
Entropy (-ST):   -2.555926
Local:           -3.372623
--------------------------
Free energy:   -135.855648
Extrapolated:  -134.577685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49069    1.46419
  0   350     -0.47524    1.40146
  0   351     -0.44408    1.26325
  0   352     -0.41979    1.14705

  1   349     -0.43468    1.21896
  1   350     -0.41536    1.12533
  1   351     -0.39769    1.03760
  1   352     -0.38154    0.95692


Fermi level: -0.39016

No gap

Forces in eV/Ang:
  0 Pd    0.02166   -0.05213    0.04368
  1 Au    0.04070   -0.03943    0.04208
  2 Pd    0.02532   -0.03250   -0.02508
  3 Pd   -0.07090   -0.03124   -0.03808
  4 Pd   -0.01230   -0.00946   -0.04484
  5 Pd   -0.00470    0.04291   -0.05934
  6 Pd   -0.07166   -0.06420    0.09338
  7 Pd    0.03112    0.04494    0.03601
  8 Pd   -0.08198   -0.08913    0.03420
  9 Au   -0.01463    0.03310    0.00733
 10 Au    0.05916    0.00456   -0.07018
 11 Pd   -0.08238    0.06492   -0.05754
 12 Au    0.05795   -0.05103    0.08722
 13 Pd    0.07234    0.02607    0.02502
 14 Pd   -0.02368    0.00230    0.00131
 15 Pd   -0.00441   -0.05700    0.06705
 16 Pd   -0.04712   -0.00892   -0.13924
 17 Pd    0.09643   -0.03112   -0.03967
 18 Pd    0.05887   -0.00968    0.04544
 19 Au   -0.01664   -0.00862    0.14766
 20 Pd    0.02682    0.00272   -0.02466
 21 Au   -0.05235    0.03468    0.08288
 22 Pd   -0.02436   -0.01254   -0.09514
 23 Pd   -0.03331   -0.00421    0.00470
 24 Pd    0.06925   -0.01117    0.02065
 25 Pd    0.03335   -0.05273   -0.00436
 26 Au   -0.00293    0.02656   -0.14335
 27 Pd    0.03313    0.03431    0.00635
 28 Pd   -0.05799    0.03718   -0.12786
 29 Pd   -0.05701    0.03691   -0.07318
 30 Pd    0.04345    0.03943    0.11566
 31 Pd   -0.06410    0.02850    0.13036
 32 Au    0.01564    0.01257   -0.05841
 33 Pd    0.08256    0.05880    0.01184
 34 Pd   -0.04732    0.01608   -0.03134
 35 Pd   -0.03508    0.02629   -0.02575
 36 Pd   -0.00256   -0.00173    0.06807
 37 Pd   -0.05729   -0.03848    0.11962
 38 Pd    0.04303    0.00023   -0.14737
 39 Pd    0.04850    0.03516   -0.06930
 40 Pd    0.05867   -0.00951    0.02617
 41 Au   -0.00403   -0.01897   -0.09393
 42 Pd   -0.01353    0.01093    0.05140
 43 Pd   -0.03731    0.00475    0.06788
 44 Pd   -0.01470   -0.03559    0.05842
 45 Pd    0.04877   -0.01597    0.05317
 46 Au   -0.03403    0.06050   -0.03486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.254489   -0.032896   10.080479    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075419    2.220399    9.997510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582320    4.029872   10.846798    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.830264    1.845718   10.809618    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253016    3.702595   11.560062    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451646    1.471267   11.549115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957432    3.345178   12.454461    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130195    1.112963   12.434232    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686281    2.952856   13.273554    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.933205    0.728651   13.261041    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.360399    2.579590   14.080162    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613431    0.351903   14.077971    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072718    2.200509   14.933987    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260248   -0.033858   14.932897    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.823670    1.862782   15.737036    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578497    4.059259   15.736288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526644    1.466099   16.544365    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299078    3.690945   16.623806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173128    1.077884   17.452034    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948137    3.315703   17.520484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871320    0.738649   18.195653    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684076    2.959866   18.286416    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599522    0.373381   18.945567    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348455    2.542584   18.899970    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916435    4.404397   10.088331    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689236    6.567701   10.102941    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.217281    8.379089   10.684329    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362665    6.209552   10.821226    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.890522    8.055442   11.545774    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079585    5.854776   11.558278    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525991    7.706925   12.467246    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756737    5.517493   12.474943    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266564    7.306328   13.280763    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.471305    5.130867   13.271757    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994157    6.934460   14.074965    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183179    4.777353   14.115783    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688533    6.580565   14.894688    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886463    4.423305   14.908398    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373873    6.214759   15.747843    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158607    8.409735   15.763937    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.054464    5.818533   16.592573    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.899699    8.045564   16.521038    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785082    5.493094   17.419222    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605484    7.676476   17.436402    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.506667    5.144583   18.148126    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266309    7.313097   18.158226    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.953525    6.985044   19.006236    ( 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 20:12:33  -134.900097  -2.33
iter:   2 20:13:38  -135.064488  -2.83  -2.51
iter:   3 20:14:42  -135.176091c -3.13  -2.45
iter:   4 20:15:45  -134.635402  -3.68  -2.38
iter:   5 20:16:49  -134.630889  -4.33  -3.11
iter:   6 20:17:54  -134.627568c -4.49  -3.19
iter:   7 20:18:58  -134.625911c -4.69  -3.30
iter:   8 20:20:03  -134.625779c -5.11  -3.42
iter:   9 20:21:07  -134.624815c -5.18  -3.50
iter:  10 20:22:11  -134.624834c -5.34  -3.68
iter:  11 20:23:15  -134.625391c -5.75  -3.87
iter:  12 20:24:19  -134.624611c -6.04  -3.80
iter:  13 20:25:22  -134.624632c -6.27  -3.85
iter:  14 20:26:26  -134.624561c -6.12  -4.05c
iter:  15 20:27:30  -134.624457c -6.53  -4.25c
iter:  16 20:28:39  -134.624494c -6.77  -4.34c
iter:  17 20:29:44  -134.624523c -7.03  -4.42c
iter:  18 20:30:48  -134.624364c -7.12  -4.40c
iter:  19 20:31:53  -134.624479c -7.23  -4.27c
iter:  20 20:32:57  -134.624489c -7.40  -4.60c
iter:  21 20:34:01  -134.624484c -7.74c -4.74c

Converged after 21 iterations.

Dipole moment: (-154.137504, 3.883949, 0.029463) |e|*Ang

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

Kinetic:       -236.517761
Potential:      +36.759143
External:        +0.000000
XC:             +69.765038
Entropy (-ST):   -2.545447
Local:           -3.358180
--------------------------
Free energy:   -135.897207
Extrapolated:  -134.624484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49940    1.46655
  0   350     -0.48209    1.39615
  0   351     -0.45258    1.26503
  0   352     -0.42872    1.15106

  1   349     -0.44025    1.20687
  1   350     -0.42489    1.13228
  1   351     -0.40459    1.03158
  1   352     -0.38910    0.95415


Fermi level: -0.39828

No gap

Forces in eV/Ang:
  0 Pd    0.02585   -0.02898   -0.00864
  1 Au    0.02917   -0.02817    0.02663
  2 Pd    0.01080   -0.01096    0.01439
  3 Pd   -0.07312   -0.01933   -0.02954
  4 Pd    0.02176   -0.03457   -0.00714
  5 Pd    0.02473    0.00872    0.00648
  6 Pd   -0.04348   -0.01526    0.06643
  7 Pd    0.03442    0.02940    0.04478
  8 Pd   -0.03032   -0.01267    0.01923
  9 Au   -0.03291    0.01698   -0.01204
 10 Au    0.03145    0.00905   -0.06435
 11 Pd   -0.06197    0.04607   -0.06436
 12 Au    0.03003   -0.01392    0.07465
 13 Pd    0.05113    0.04199    0.03234
 14 Pd   -0.03884   -0.03651    0.02435
 15 Pd    0.03622   -0.04899    0.03308
 16 Pd   -0.03616    0.00207   -0.07638
 17 Pd    0.02714   -0.03441   -0.07221
 18 Pd    0.01629   -0.02292   -0.00303
 19 Au   -0.01194   -0.00097    0.08952
 20 Pd    0.04660   -0.00493   -0.02694
 21 Au   -0.02180   -0.00079    0.03450
 22 Pd   -0.03611    0.00477   -0.06352
 23 Pd   -0.02329   -0.00083    0.03640
 24 Pd    0.01916   -0.02074    0.01608
 25 Pd    0.02515   -0.02573   -0.01338
 26 Au   -0.02754    0.04566   -0.07769
 27 Pd    0.02888    0.03179   -0.00970
 28 Pd   -0.01440    0.02116   -0.05346
 29 Pd   -0.01716   -0.00481   -0.02614
 30 Pd    0.00174    0.02524    0.06038
 31 Pd   -0.03071   -0.01993    0.08395
 32 Au    0.03665    0.05169   -0.07028
 33 Pd    0.00184   -0.00827   -0.00276
 34 Pd   -0.04500    0.01742   -0.02199
 35 Pd    0.01421    0.00389   -0.04245
 36 Pd   -0.02062    0.00432    0.07993
 37 Pd   -0.05944   -0.02306    0.09831
 38 Pd    0.05099    0.01587   -0.01870
 39 Pd    0.04903   -0.01177   -0.04033
 40 Pd    0.03549    0.03428   -0.01461
 41 Au   -0.02526    0.00177   -0.06641
 42 Pd   -0.01328    0.01955    0.04088
 43 Pd   -0.00735    0.00550   -0.00744
 44 Pd    0.00346   -0.03086    0.02762
 45 Pd    0.01870   -0.01964    0.00009
 46 Au   -0.00181    0.03798   -0.01669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.255859   -0.045442   10.093375    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082667    2.216636   10.004282    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584599    4.026234   10.852959    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819585    1.842111   10.801215    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251611    3.702583   11.544641    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449498    1.475988   11.533098    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943220    3.345223   12.469779    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133385    1.120541   12.440203    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678012    2.951872   13.277080    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.927603    0.727914   13.252483    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366035    2.584627   14.064494    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604976    0.359831   14.060810    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078777    2.197009   14.954395    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268888   -0.029857   14.941831    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820504    1.863651   15.745521    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583006    4.051901   15.745611    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524716    1.466943   16.522372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311168    3.686640   16.618925    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177990    1.071067   17.465417    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.942836    3.317200   17.564540    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877405    0.739583   18.189673    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674880    2.965569   18.309011    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593577    0.374144   18.919458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338269    2.538648   18.888988    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.930192    4.401529   10.105376    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698525    6.556161   10.116626    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218982    8.381038   10.647144    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366609    6.213597   10.820295    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886580    8.060235   11.515934    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073466    5.856294   11.537460    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522607    7.714793   12.484993    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747885    5.518897   12.497588    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.274272    7.317552   13.263083    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472084    5.130918   13.270658    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986101    6.935683   14.065508    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184337    4.778584   14.110579    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688936    6.579181   14.908784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875687    4.420191   14.931924    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382115    6.214204   15.740445    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166874    8.406762   15.757034    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061295    5.817419   16.597791    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.899217    8.041123   16.501199    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784041    5.496577   17.435446    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.608299    7.674229   17.447881    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509961    5.140433   18.148417    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269704    7.306117   18.155985    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.948662    6.998087   18.999563    ( 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 20:35:35  -135.012325  -2.22
iter:   2 20:36:39  -135.935558  -2.65  -2.47
iter:   3 20:37:43  -135.110755  -2.96  -2.23
iter:   4 20:38:47  -134.668416  -3.66  -2.41
iter:   5 20:39:51  -134.663391  -4.12  -3.04
iter:   6 20:40:55  -134.658700c -4.45  -3.09
iter:   7 20:41:59  -134.655332c -4.53  -3.18
iter:   8 20:43:04  -134.654565c -4.89  -3.35
iter:   9 20:44:09  -134.655046c -5.12  -3.45
iter:  10 20:45:14  -134.654046c -5.22  -3.56
iter:  11 20:46:18  -134.653698c -5.64  -3.56
iter:  12 20:47:23  -134.653502c -5.87  -3.81
iter:  13 20:48:29  -134.653446c -6.06  -3.89
iter:  14 20:49:33  -134.653304c -6.15  -4.00
iter:  15 20:50:39  -134.653308c -6.34  -4.15c
iter:  16 20:51:44  -134.653107c -6.62  -4.28c
iter:  17 20:52:49  -134.653267c -6.88  -4.16c
iter:  18 20:53:54  -134.653183c -7.16  -4.36c
iter:  19 20:54:59  -134.653208c -7.11  -4.43c
iter:  20 20:56:05  -134.653217c -7.36  -4.50c
iter:  21 20:57:09  -134.653261c -7.57c -4.62c

Converged after 21 iterations.

Dipole moment: (-154.098440, 4.332380, 0.029652) |e|*Ang

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

Kinetic:       -237.927455
Potential:      +37.870630
External:        +0.000000
XC:             +70.020520
Entropy (-ST):   -2.535199
Local:           -3.349356
--------------------------
Free energy:   -135.920860
Extrapolated:  -134.653261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50967    1.47156
  0   350     -0.49069    1.39451
  0   351     -0.46168    1.26560
  0   352     -0.43798    1.15239

  1   349     -0.44673    1.19484
  1   350     -0.43569    1.14123
  1   351     -0.41306    1.02902
  1   352     -0.39746    0.95103


Fermi level: -0.40726

No gap

Forces in eV/Ang:
  0 Pd    0.01122    0.00965   -0.02664
  1 Au   -0.00709    0.00186    0.00216
  2 Pd   -0.00154   -0.00086    0.01984
  3 Pd   -0.00744    0.00615    0.00885
  4 Pd    0.03271   -0.02452    0.00907
  5 Pd    0.02263   -0.02152    0.03536
  6 Pd    0.01731    0.01012    0.02302
  7 Pd    0.01294   -0.00501    0.01836
  8 Pd   -0.02586    0.01210    0.02436
  9 Au   -0.01234    0.04234   -0.01594
 10 Au    0.00359   -0.00831   -0.02179
 11 Pd   -0.02202    0.01820   -0.02314
 12 Au    0.00641    0.00481    0.03790
 13 Pd    0.00909    0.01312   -0.00306
 14 Pd   -0.02434   -0.02611    0.00709
 15 Pd    0.01322   -0.01090    0.00165
 16 Pd   -0.01511    0.00635    0.00125
 17 Pd   -0.02091   -0.01797   -0.05134
 18 Pd   -0.01428   -0.01590   -0.02391
 19 Au   -0.02899    0.02083    0.02380
 20 Pd    0.01241   -0.00973   -0.01434
 21 Au    0.00989   -0.00059   -0.01619
 22 Pd   -0.01645    0.01083   -0.01866
 23 Pd   -0.00204   -0.00374    0.02039
 24 Pd   -0.02236   -0.01558    0.01094
 25 Pd    0.00486   -0.00266    0.00029
 26 Au   -0.01278    0.00996   -0.01218
 27 Pd    0.01385   -0.00291   -0.00651
 28 Pd    0.00937   -0.01657    0.01850
 29 Pd    0.02349   -0.00497    0.00845
 30 Pd   -0.00315   -0.01785    0.00538
 31 Pd   -0.00605   -0.01908    0.02189
 32 Au   -0.02646   -0.00599   -0.02147
 33 Pd   -0.00783    0.03106    0.01466
 34 Pd   -0.00583    0.00214   -0.02561
 35 Pd    0.00380    0.03046   -0.03388
 36 Pd    0.00027   -0.00590    0.03559
 37 Pd   -0.00161   -0.00303    0.05962
 38 Pd    0.03249    0.01558   -0.00444
 39 Pd    0.00768   -0.02696   -0.02016
 40 Pd    0.00247    0.01292   -0.03512
 41 Au   -0.00350    0.02023   -0.01641
 42 Pd    0.00556    0.00530    0.02293
 43 Pd   -0.00249    0.00743   -0.05039
 44 Pd    0.01113   -0.02789    0.00398
 45 Pd    0.00143   -0.00402   -0.01196
 46 Au    0.02228    0.00707    0.01165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.257212   -0.046220   10.092576    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082917    2.216305   10.005585    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584812    4.025505   10.855960    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817415    1.842197   10.801058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254847    3.700114   11.543185    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451394    1.474411   11.534298    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943021    3.346006   12.474598    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135556    1.120858   12.442993    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673790    2.952985   13.280333    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.925002    0.732180   13.249021    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367423    2.584476   14.060033    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601584    0.362926   14.055839    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080297    2.197007   14.961657    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271078   -0.027939   14.942587    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817472    1.861432   15.747838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584804    4.049645   15.747292    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522811    1.467830   16.519124    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310856    3.683978   16.612649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177255    1.068489   17.464945    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.938886    3.319717   17.573756    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879481    0.738756   18.187201    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674333    2.966550   18.310489    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590978    0.375326   18.913449    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336637    2.537591   18.889332    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.929910    4.399464   10.109126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700403    6.554047   10.118879    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218102    8.382204   10.640550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368761    6.213739   10.819559    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886687    8.059079   11.513362    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074990    5.856431   11.535094    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521981    7.713863   12.488384    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745956    5.517309   12.503343    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272415    7.318686   13.257950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.471614    5.134779   13.272251    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984269    6.936230   14.061078    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184557    4.782079   14.106224    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689307    6.578272   14.914631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874147    4.419235   14.942274    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386697    6.215636   15.738264    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168844    8.403552   15.753566    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062727    5.818363   16.594907    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898944    8.042505   16.496612    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784516    5.497590   17.440396    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.608235    7.674658   17.444262    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511642    5.136775   18.148949    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270481    7.304664   18.154656    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.950344    7.000841   18.999752    ( 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 20:58:35  -134.681621  -3.33
iter:   2 20:59:42  -134.897789  -3.69  -3.02
iter:   3 21:00:47  -134.679260c -3.97  -2.55
iter:   4 21:01:51  -134.659010c -4.84  -3.04
iter:   5 21:02:55  -134.658482c -5.45  -3.53
iter:   6 21:03:59  -134.658300c -5.54  -3.65
iter:   7 21:05:04  -134.658211c -5.57  -3.79
iter:   8 21:06:08  -134.658325c -6.00  -3.96
iter:   9 21:07:13  -134.658180c -6.08  -4.04c
iter:  10 21:08:17  -134.658193c -6.38  -3.84
iter:  11 21:09:21  -134.658065c -6.56  -4.24c
iter:  12 21:10:25  -134.658028c -6.87  -4.40c
iter:  13 21:11:30  -134.658021c -7.18  -4.52c
iter:  14 21:12:35  -134.657970c -7.24  -4.63c
iter:  15 21:13:40  -134.658009c -7.50c -4.74c

Converged after 15 iterations.

Dipole moment: (-154.103250, 4.294511, 0.029784) |e|*Ang

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

Kinetic:       -237.957355
Potential:      +37.892196
External:        +0.000000
XC:             +70.019965
Entropy (-ST):   -2.534207
Local:           -3.345710
--------------------------
Free energy:   -135.925113
Extrapolated:  -134.658009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51116    1.47258
  0   350     -0.49219    1.39567
  0   351     -0.46293    1.26569
  0   352     -0.43935    1.15309

  1   349     -0.44801    1.19509
  1   350     -0.43701    1.14166
  1   351     -0.41478    1.03146
  1   352     -0.39834    0.94929


Fermi level: -0.40849

No gap

Forces in eV/Ang:
  0 Pd    0.00380    0.00655   -0.00619
  1 Au   -0.00783    0.00398    0.00138
  2 Pd   -0.00103    0.00089    0.02671
  3 Pd    0.01524    0.00312    0.01127
  4 Pd    0.01331   -0.00337    0.01220
  5 Pd    0.00699   -0.01753    0.02538
  6 Pd    0.01159    0.01388    0.01712
  7 Pd    0.00613   -0.01163   -0.00144
  8 Pd    0.00457    0.02133    0.02094
  9 Au   -0.00982    0.00814   -0.00594
 10 Au   -0.00934    0.00607   -0.00464
 11 Pd   -0.00340   -0.00289   -0.00117
 12 Au   -0.00024    0.01715    0.00977
 13 Pd   -0.01412    0.00158   -0.01420
 14 Pd   -0.01229   -0.00378    0.00556
 15 Pd    0.00362    0.00285   -0.00742
 16 Pd   -0.00445    0.00745    0.00373
 17 Pd   -0.02124   -0.00254   -0.02471
 18 Pd   -0.01037   -0.00487   -0.01458
 19 Au   -0.02353    0.01312    0.01282
 20 Pd   -0.00884    0.00272   -0.01495
 21 Au    0.00206   -0.00190   -0.02352
 22 Pd   -0.00240    0.00806   -0.00423
 23 Pd    0.00800   -0.00312    0.00208
 24 Pd   -0.01316   -0.00302    0.00579
 25 Pd   -0.00276   -0.00283    0.00730
 26 Au    0.00288   -0.00464    0.00298
 27 Pd    0.00560   -0.01143   -0.00971
 28 Pd    0.00312   -0.01492    0.02141
 29 Pd    0.01813    0.00451    0.00434
 30 Pd   -0.01142   -0.01325   -0.01077
 31 Pd    0.00802   -0.01026    0.00762
 32 Au   -0.00780    0.00440   -0.01208
 33 Pd   -0.01220   -0.00121    0.01092
 34 Pd    0.00878    0.00791   -0.01452
 35 Pd    0.00775    0.00363   -0.01645
 36 Pd   -0.00124   -0.00134    0.00534
 37 Pd    0.00428    0.00509    0.02798
 38 Pd    0.00281    0.00017    0.00804
 39 Pd   -0.00169   -0.01225   -0.01675
 40 Pd    0.00078    0.00321   -0.01320
 41 Au    0.00078    0.00112   -0.00616
 42 Pd    0.00406    0.00650    0.01245
 43 Pd    0.00158   -0.00403   -0.03861
 44 Pd    0.01565   -0.00711   -0.01131
 45 Pd    0.00013   -0.00526   -0.01032
 46 Au    0.01749   -0.00360    0.00369

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.353    25.353   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    112.842   112.842   1.2% |
Hamiltonian:                                17.409     0.085   0.0% |
 Atomic:                                     2.407     1.417   0.0% |
  XC Correction:                             0.990     0.990   0.0% |
 Calculate atomic Hamiltonians:             10.297    10.297   0.1% |
 Communicate:                                0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.555     4.555   0.0% |
LCAO initialization:                       104.620     0.382   0.0% |
 LCAO eigensolver:                           6.439     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.408     0.408   0.0% |
  Potential matrix:                          5.895     5.895   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              96.457    96.457   1.0% |
 Set positions (LCAO WFS):                   1.342     0.291   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.742     0.742   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.724     0.724   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                9356.976   378.909   3.9% |-|
 Davidson:                                7786.859  1517.565  15.7% |-----|
  Apply H:                                 804.214   790.913   8.2% |--|
   HMM T:                                   13.301    13.301   0.1% |
  Subspace diag:                          1341.096     0.035   0.0% |
   calc_h_matrix:                          992.331   204.766   2.1% ||
    Apply H:                               787.566   774.063   8.0% |--|
     HMM T:                                 13.502    13.502   0.1% |
   diagonalize:                             31.539    31.539   0.3% |
   rotate_psi:                             317.190   317.190   3.3% ||
  calc. matrices:                         2894.267  1311.567  13.6% |----|
   Apply H:                               1582.701  1556.144  16.1% |-----|
    HMM T:                                  26.557    26.557   0.3% |
  diagonalize:                             600.953   600.953   6.2% |-|
  rotate_psi:                              628.764   628.764   6.5% |--|
 Density:                                  746.199     0.007   0.0% |
  Atomic density matrices:                   1.784     1.784   0.0% |
  Mix:                                     304.132   304.132   3.1% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          440.154   440.148   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              419.442     2.186   0.0% |
  Atomic:                                   56.150    32.874   0.3% |
   XC Correction:                           23.275    23.275   0.2% |
  Calculate atomic Hamiltonians:           248.823   248.823   2.6% ||
  Communicate:                               0.300     0.300   0.0% |
  Poisson:                                   1.138     1.138   0.0% |
  XC 3D grid:                              110.846   110.846   1.1% |
 Orthonormalize:                            25.567     0.003   0.0% |
  calc_s_matrix:                             4.160     4.160   0.0% |
  inverse-cholesky:                          0.403     0.403   0.0% |
  projections:                              14.369    14.369   0.1% |
  rotate_psi_s:                              6.632     6.632   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.896    43.896   0.5% |
-------------------------------------------------------------------
Total:                                              9661.860 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 21:13:59 2023
