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

User:   lacmarco@node042.cluster
Date:   Mon Mar 27 16:08:04 2023
Arch:   x86_64
Pid:    77438
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: -13335619.218556

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.31 MiB
  Calculator: 1163.55 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:15:54  -241.188453
iter:   2 16:18:38  -223.973993  -1.32  -1.20
iter:   3 16:21:21  -208.862154  -1.27  -1.27
iter:   4 16:24:05  -209.672521  -0.70  -1.37
iter:   5 16:26:52  -197.944888  -1.42  -1.60
iter:   6 16:29:39  -190.133226  -2.11  -1.75
iter:   7 16:32:23  -187.998617  -2.16  -1.84
iter:   8 16:35:08  -187.651469  -2.48  -1.90
iter:   9 16:37:50  -186.647701  -2.35  -1.98
iter:  10 16:40:33  -186.372769  -2.84  -2.09
iter:  11 16:43:18  -186.386363c -2.92  -2.17
iter:  12 16:46:02  -186.114958c -3.34  -2.23
iter:  13 16:48:45  -185.817400  -2.83  -2.30
iter:  14 16:51:26  -185.791224c -3.43  -2.54
iter:  15 16:54:08  -185.769740c -3.87  -2.60
iter:  16 16:56:50  -185.784778c -4.04  -2.68
iter:  17 16:59:33  -185.811034c -4.02  -2.68
iter:  18 17:02:15  -185.741513c -4.14  -2.66
iter:  19 17:04:56  -185.726520c -4.20  -2.87
iter:  20 17:07:39  -185.722581c -4.79  -3.02
iter:  21 17:10:24  -185.720977c -4.84  -3.12
iter:  22 17:13:08  -185.723530c -4.78  -3.18
iter:  23 17:15:51  -185.723013c -5.02  -3.22
iter:  24 17:18:32  -185.717433c -5.34  -3.26
iter:  25 17:21:12  -185.716665c -5.59  -3.48
iter:  26 17:23:54  -185.716497c -5.31  -3.59
iter:  27 17:26:37  -185.716259c -6.10  -3.74
iter:  28 17:29:21  -185.716342c -6.26  -3.77
iter:  29 17:32:04  -185.716464c -6.54  -3.80
iter:  30 17:34:46  -185.716310c -6.61  -3.78
iter:  31 17:37:27  -185.716314c -6.56  -3.88
iter:  32 17:40:09  -185.716416c -6.61  -3.95
iter:  33 17:42:51  -185.716309c -6.44  -4.07c
iter:  34 17:45:35  -185.716361c -6.74  -4.20c
iter:  35 17:48:17  -185.716471c -6.98  -4.35c
iter:  36 17:50:59  -185.716334c -7.10  -4.14c
iter:  37 17:53:40  -185.716306c -7.79c -4.51c

Converged after 37 iterations.

Dipole moment: (-31.844910, -1.264106, 0.000915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -311.638480
Potential:      +34.749767
External:        +0.000000
XC:             +97.675683
Entropy (-ST):   -3.623246
Local:           -4.691652
--------------------------
Free energy:   -187.527929
Extrapolated:  -185.716306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45106    1.39652
  0   481     -0.44135    1.35482
  0   482     -0.43320    1.31872
  0   483     -0.40338    1.17916

  1   480     -0.39088    1.11805
  1   481     -0.36442    0.98631
  1   482     -0.35790    0.95377
  1   483     -0.34878    0.90836


Fermi level: -0.36716

No gap

Forces in eV/Ang:
  0 Pd   -0.11905   -0.16000   -0.05691
  1 Au   -0.29531   -0.05998   -0.67876
  2 Au    0.07019   -0.16689   -0.48438
  3 Pd    0.36170   -0.04643   -0.10469
  4 Pd    0.21491    0.06513   -0.06217
  5 Pd    0.07914   -0.00545    0.09718
  6 Au    0.14300   -0.05849    0.45470
  7 Pd   -0.04532   -0.21601    0.37926
  8 Pd   -0.13749   -0.06377    0.07914
  9 Pd   -0.00625    0.18451    0.08533
 10 Au   -0.00897    0.02587    0.00986
 11 Pd   -0.18005   -0.00380   -0.06676
 12 Pd   -0.22688   -0.05359    0.17747
 13 Pd   -0.02152    0.16152    0.05740
 14 Pd   -0.01497    0.03001   -0.08469
 15 Pd   -0.09294    0.05093    0.00619
 16 Au    0.10633    0.32163   -0.63714
 17 Pd    0.06631    0.08777    0.07533
 18 Pd    0.13403    0.02006    0.07152
 19 Pd   -0.08518   -0.11745    0.10205
 20 Pd   -0.15706   -0.04782    0.04974
 21 Pd   -0.08639   -0.03330   -0.10123
 22 Pd    0.04847   -0.15648    0.05902
 23 Pd    0.19745    0.22898    0.24634
 24 Pd   -0.16899   -0.03172   -0.07848
 25 Pd    0.04412    0.05795   -0.18026
 26 Au   -0.16266    0.20491    0.01383
 27 Pd   -0.06861    0.03892    0.08350
 28 Pd   -0.12836   -0.09637    0.03652
 29 Pd    0.01353    0.19818    0.05929
 30 Pd    0.08725    0.01015   -0.05726
 31 Pd   -0.00745   -0.08561    0.02728
 32 Pd    0.13270    0.10208   -0.02961
 33 Pd   -0.05715    0.00215    0.10942
 34 Pd   -0.03329   -0.04930   -0.01306
 35 Pd   -0.12888    0.09710   -0.03626
 36 Pd   -0.14902    0.13841    0.08190
 37 Au   -0.02056   -0.02942    0.01966
 38 Pd   -0.13698    0.09672   -0.14613
 39 Pd   -0.02224    0.10834   -0.08884
 40 Pd   -0.02342    0.04540   -0.09584
 41 Au   -0.04579   -0.27532   -0.19919
 42 Pd    0.15159    0.00489   -0.07413
 43 Pd    0.20425   -0.00719   -0.08529
 44 Pd    0.15015    0.00253   -0.10326
 45 Pd    0.17671   -0.01351   -0.04897
 46 Au    0.13303    0.05641    0.61483
 47 Pd   -0.06698    0.03355    0.09672
 48 Pd    0.00203    0.00055    0.13962
 49 Pd   -0.01091   -0.13703   -0.02604
 50 Pd   -0.20286    0.07338    0.03541
 51 Pd    0.01372    0.08037   -0.02484
 52 Pd    0.07592   -0.12851    0.07812
 53 Pd   -0.07719    0.12621    0.21909
 54 Au    0.04506   -0.02458   -0.03668
 55 Pd   -0.01824   -0.09775   -0.23734
 56 Pd    0.25841    0.18334   -0.07601
 57 Pd    0.02986   -0.17413   -0.06382
 58 Pd    0.03632   -0.00065   -0.08015
 59 Pd    0.00403   -0.23095   -0.24290
 60 Au    0.20027    0.00868    0.44135
 61 Pd    0.00047   -0.26348   -0.07927
 62 Au   -0.17127   -0.00560    0.44647
 63 Pd   -0.01441   -0.00607   -0.06266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690367   -0.016000    9.994309    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.091505    2.451374    9.932124    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.546819   -0.016689    9.951562    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.994735    2.452729    9.989531    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398820    3.283009   12.310615    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966479    0.818579   12.326550    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554101    3.270647   12.362303    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116504    0.797523   12.354758    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526052    1.631871   14.641579    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957940    4.114071   14.642198    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376432    1.640835   14.634652    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778088    4.095240   14.626989    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192170    4.909385   16.968244    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793941    2.473524   16.956238    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375833    4.917745   16.942029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949271    2.462465   16.951116    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550433    4.946907    9.936286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965196    7.380893   10.007533    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390732    4.916750   10.007152    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787576    7.360372   10.010205    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199152    8.186458   12.321806    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787455    5.730539   12.306710    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382176    8.175592   12.322735    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978310    5.756766   12.341467    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360430    6.549820   14.625817    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800506    9.016159   14.615640    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.198592    6.573483   14.635049    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626761    9.014257   14.642015    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364494   -0.009637   16.954150    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634976    7.391934   16.956427    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548525    0.001015   16.944771    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795348    7.363556   16.953226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390599    0.010208    9.997039    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790379    2.457587   10.010942    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861414   -0.004930    9.998694    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270619    2.467082    9.996374    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687370    3.290338   12.325022    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.281452    0.816182   12.318798    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201160    3.286168   12.302219    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793870    0.829958   12.307949    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212516    1.642788   14.624081    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629043    4.068088   14.613746    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717431    1.638737   14.626252    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141461    4.094901   14.625136    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.554815    4.914997   16.940172    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138707    2.456021   16.945601    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715574    4.920385   17.011980    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276810    2.460727   16.960170    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215062    4.914799   10.013962    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632532    7.358413    9.997396    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681986    4.922083   10.003541    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122408    7.380154    9.997516    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547393    8.178389   12.324645    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113318    5.746489   12.338741    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.056893    8.188782   12.313165    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631799    5.724093   12.293099    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.078229    6.571326   14.626064    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474138    8.992951   14.627283    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543432    6.552927   14.625650    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958968    8.987269   14.609375    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722298    0.000868   16.994633    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958612    7.345768   16.942571    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.847616   -0.000560   16.995145    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119595    7.371509   16.944232    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:57:42  -190.973540  -1.67
iter:   2 18:00:29  -188.169658  -1.95  -1.99
iter:   3 18:03:17  -188.240754  -2.55  -2.21
iter:   4 18:06:03  -186.717507  -2.88  -2.11
iter:   5 18:08:50  -186.130568  -3.37  -2.35
iter:   6 18:11:38  -186.032864  -3.60  -2.63
iter:   7 18:14:26  -185.976581c -3.65  -2.76
iter:   8 18:17:12  -185.964034c -3.88  -2.92
iter:   9 18:19:58  -185.960056c -4.38  -3.04
iter:  10 18:22:44  -185.955343c -4.88  -3.13
iter:  11 18:25:29  -185.954763c -4.83  -3.20
iter:  12 18:28:15  -185.969503c -4.87  -3.27
iter:  13 18:31:02  -185.952406c -5.08  -3.10
iter:  14 18:33:51  -185.952221c -5.53  -3.42
iter:  15 18:36:38  -185.951908c -5.61  -3.53
iter:  16 18:39:26  -185.951383c -5.75  -3.60
iter:  17 18:42:13  -185.951084c -5.93  -3.70
iter:  18 18:45:00  -185.951719c -6.01  -3.75
iter:  19 18:47:46  -185.950800c -6.17  -3.65
iter:  20 18:50:33  -185.950589c -6.13  -3.80
iter:  21 18:53:20  -185.950484c -6.16  -3.91
iter:  22 18:56:08  -185.950441c -6.36  -4.02c
iter:  23 18:58:55  -185.950449c -6.83  -4.09c
iter:  24 19:01:42  -185.950622c -6.85  -4.16c
iter:  25 19:04:30  -185.950502c -6.94  -4.08c
iter:  26 19:07:16  -185.950540c -7.24  -4.19c
iter:  27 19:10:02  -185.950602c -7.19  -4.29c
iter:  28 19:12:48  -185.950641c -7.48c -4.34c

Converged after 28 iterations.

Dipole moment: (-34.600787, -0.109224, 0.001289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -326.033215
Potential:      +47.173002
External:        +0.000000
XC:             +99.383832
Entropy (-ST):   -3.624851
Local:           -4.661835
--------------------------
Free energy:   -187.763066
Extrapolated:  -185.950641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45375    1.38770
  0   481     -0.44494    1.34964
  0   482     -0.44011    1.32830
  0   483     -0.40639    1.17063

  1   480     -0.39264    1.10316
  1   481     -0.36876    0.98413
  1   482     -0.36346    0.95765
  1   483     -0.35365    0.90887


Fermi level: -0.37193

No gap

Forces in eV/Ang:
  0 Pd   -0.02762   -0.07117    0.02626
  1 Au    0.02355    0.01217   -0.15464
  2 Au    0.00290   -0.00534   -0.17523
  3 Pd    0.02590    0.03295    0.03487
  4 Pd    0.01897    0.05930    0.00285
  5 Pd   -0.02846   -0.04463   -0.04909
  6 Au    0.00926    0.03743   -0.30047
  7 Pd    0.03541   -0.01197   -0.12401
  8 Pd    0.02719   -0.04831    0.11732
  9 Pd    0.06110    0.04406    0.07042
 10 Au   -0.02221   -0.00543    0.06075
 11 Pd   -0.04166    0.06774   -0.03452
 12 Pd   -0.03933   -0.00357    0.00040
 13 Pd   -0.04750    0.06113    0.01612
 14 Pd   -0.00098    0.00551   -0.02690
 15 Pd   -0.01855    0.02601   -0.00663
 16 Au    0.01837   -0.01148   -0.13831
 17 Pd    0.04315    0.05079    0.05711
 18 Pd    0.03095    0.01889    0.03501
 19 Pd   -0.03703   -0.05586    0.05172
 20 Pd    0.00769   -0.00933   -0.09556
 21 Pd    0.01011   -0.00733    0.02395
 22 Pd    0.03489   -0.04140   -0.00561
 23 Pd   -0.01046   -0.02000   -0.03364
 24 Pd    0.00091    0.00923    0.01678
 25 Pd   -0.09229    0.00671    0.09031
 26 Au    0.04614   -0.10754    0.02308
 27 Pd    0.00551    0.02605   -0.01133
 28 Pd   -0.04524   -0.00224    0.00692
 29 Pd    0.00333    0.02511    0.01289
 30 Pd    0.02944   -0.00516   -0.01643
 31 Pd   -0.03290   -0.01869   -0.00732
 32 Pd    0.05851    0.01824   -0.01894
 33 Pd    0.01798    0.00582   -0.00583
 34 Pd   -0.00880   -0.02078    0.00720
 35 Pd   -0.10969    0.02144   -0.01018
 36 Pd    0.07772   -0.01455   -0.13558
 37 Au   -0.01127    0.00507   -0.05269
 38 Pd   -0.06851    0.02486   -0.07342
 39 Pd    0.01350    0.00069   -0.01095
 40 Pd   -0.03103   -0.11047    0.03861
 41 Au    0.01284    0.14634    0.15289
 42 Pd    0.00746   -0.07566    0.10963
 43 Pd   -0.04506    0.08068    0.14262
 44 Pd    0.05713    0.00486   -0.04506
 45 Pd    0.06498    0.03671   -0.02551
 46 Au   -0.01908    0.00793    0.19094
 47 Pd   -0.00211    0.01181    0.01526
 48 Pd   -0.03859   -0.00346    0.01340
 49 Pd   -0.01531   -0.03004   -0.01134
 50 Pd   -0.00649    0.02148    0.01277
 51 Pd    0.00482    0.05075   -0.00094
 52 Pd    0.01317   -0.02729   -0.02816
 53 Pd    0.09631   -0.05680   -0.06497
 54 Au   -0.06924    0.05588   -0.07648
 55 Pd   -0.07454    0.03119    0.02494
 56 Pd   -0.04312   -0.09521    0.08751
 57 Pd    0.07139    0.04269    0.02057
 58 Pd    0.00850   -0.01365    0.00851
 59 Pd    0.02296   -0.01512    0.11457
 60 Au   -0.00462   -0.03632    0.14891
 61 Pd   -0.00189   -0.05247   -0.07442
 62 Au    0.00333   -0.01201    0.15127
 63 Pd    0.01847   -0.01382   -0.02470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685589   -0.026030    9.996208    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.089413    2.451732    9.905185    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548217   -0.019848    9.925460    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.003101    2.455501    9.991600    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.404170    3.290308   12.309952    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964692    0.813763   12.322857    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.557304    3.273706   12.337517    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119553    0.792898   12.347506    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526797    1.625759   14.655246    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964320    4.121608   14.650989    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373939    1.640661   14.641244    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770875    4.102362   14.622293    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.184475    4.908174   16.971044    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788572    2.482513   16.958838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375497    4.918796   16.937862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945861    2.466014   16.950510    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554032    4.950688    9.911725    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970800    7.387640   10.014758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396096    4.919064   10.011974    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782328    7.352625   10.017273    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197527    8.184726   12.312449    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787183    5.729245   12.307676    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386628    8.168773   12.323057    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980269    5.758203   12.341729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357901    6.550306   14.626376    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791408    9.017770   14.622412    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.200955    6.565267   14.637710    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626279    9.017623   14.642112    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357704   -0.011372   16.955451    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635539    7.397675   16.958714    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553002    0.000625   16.942140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791745    7.360244   16.952873    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398864    0.013729    9.994571    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791397    2.458237   10.012024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859963   -0.007898    9.999254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.256989    2.470863    9.994731    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693294    3.290946   12.311923    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.279937    0.816262   12.313519    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191769    3.290307   12.292166    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794956    0.831714   12.305408    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208862    1.631783   14.626684    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629693    4.079323   14.626859    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720577    1.630793   14.636721    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139858    4.103341   14.638928    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.563204    4.915551   16.933790    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.148340    2.459702   16.942135    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715619    4.922102   17.041774    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275545    2.462500   16.963290    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211003    4.914440   10.017552    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630739    7.353100    9.995789    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678145    4.925500   10.005445    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123132    7.386782    9.997030    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549969    8.173499   12.322873    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122328    5.742429   12.335258    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050253    8.194323   12.304487    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623614    5.725881   12.292055    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.077673    6.564082   14.634160    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482169    8.994771   14.628472    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544897    6.551470   14.625306    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961464    8.982078   14.617746    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.724920   -0.002848   17.017276    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958418    7.336112   16.933451    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845308   -0.001921   17.018117    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121329    7.369949   16.940640    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:16:53  -187.292946  -2.40
iter:   2 19:19:41  -186.751601  -2.50  -2.29
iter:   3 19:22:26  -187.074188  -3.03  -2.45
iter:   4 19:25:11  -186.032126  -3.58  -2.28
iter:   5 19:27:56  -186.009267  -4.42  -2.96
iter:   6 19:30:41  -185.999991c -4.48  -3.10
iter:   7 19:33:27  -185.996423c -4.88  -3.22
iter:   8 19:36:11  -185.993575c -4.70  -3.33
iter:   9 19:38:56  -185.993246c -5.36  -3.51
iter:  10 19:41:39  -185.992966c -5.72  -3.57
iter:  11 19:44:23  -185.993280c -5.38  -3.66
iter:  12 19:47:08  -185.994625c -5.84  -3.86
iter:  13 19:49:54  -185.993566c -6.07  -3.67
iter:  14 19:52:39  -185.993241c -6.50  -3.91
iter:  15 19:55:26  -185.992909c -6.21  -4.07c
iter:  16 19:58:13  -185.992802c -6.61  -4.22c
iter:  17 20:01:00  -185.992706c -6.78  -4.31c
iter:  18 20:03:48  -185.992727c -7.19  -4.47c
iter:  19 20:06:40  -185.992707c -7.41c -4.43c

Converged after 19 iterations.

Dipole moment: (-35.451462, 0.847333, 0.003189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -328.591906
Potential:      +49.204708
External:        +0.000000
XC:             +99.951755
Entropy (-ST):   -3.624464
Local:           -4.745034
--------------------------
Free energy:   -187.804939
Extrapolated:  -185.992707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45783    1.38624
  0   481     -0.44966    1.35095
  0   482     -0.44504    1.33054
  0   483     -0.41049    1.16901

  1   480     -0.39655    1.10062
  1   481     -0.37317    0.98407
  1   482     -0.36712    0.95387
  1   483     -0.35913    0.91409


Fermi level: -0.37636

No gap

Forces in eV/Ang:
  0 Pd    0.02222    0.01521    0.00192
  1 Au    0.01800   -0.00967   -0.09308
  2 Au    0.00017    0.02191   -0.09959
  3 Pd   -0.03510    0.01576    0.00098
  4 Pd   -0.07199   -0.01875    0.04419
  5 Pd   -0.05238    0.01661   -0.05230
  6 Au   -0.02314   -0.00101   -0.09773
  7 Pd    0.04312    0.05167   -0.13757
  8 Pd    0.02080    0.06220   -0.08733
  9 Pd   -0.03312   -0.06197   -0.08605
 10 Au   -0.00279    0.00479   -0.01516
 11 Pd    0.04678   -0.01453   -0.01519
 12 Pd    0.01304    0.01118    0.01406
 13 Pd   -0.01743   -0.00061   -0.00020
 14 Pd    0.01965    0.00279    0.04325
 15 Pd    0.01704    0.00866    0.04284
 16 Au    0.00397   -0.01183   -0.08907
 17 Pd   -0.00677   -0.00763   -0.00135
 18 Pd   -0.03150    0.00504   -0.01779
 19 Pd    0.00877   -0.00558   -0.01852
 20 Pd    0.01374    0.02378   -0.03400
 21 Pd    0.02175    0.02558    0.06321
 22 Pd    0.00694    0.03353    0.04232
 23 Pd   -0.05294   -0.07187   -0.07360
 24 Pd    0.05870    0.03002   -0.00561
 25 Pd   -0.02899   -0.04009    0.05491
 26 Au    0.02565    0.02036    0.00781
 27 Pd    0.01167   -0.05447   -0.06185
 28 Pd    0.01625    0.01521    0.01531
 29 Pd   -0.00907   -0.02851    0.00570
 30 Pd   -0.01104   -0.02288    0.03899
 31 Pd   -0.00592   -0.00015    0.00231
 32 Pd   -0.00161    0.00960   -0.04629
 33 Pd    0.00065   -0.00904   -0.06294
 34 Pd    0.00526   -0.00553   -0.02524
 35 Pd   -0.01669   -0.01288   -0.03307
 36 Pd    0.04966   -0.03940   -0.01907
 37 Au    0.02721    0.01828    0.02765
 38 Pd    0.06009   -0.01367    0.08734
 39 Pd   -0.01128   -0.01465    0.03591
 40 Pd    0.02217   -0.01341    0.04685
 41 Au    0.03083   -0.01988    0.04027
 42 Pd   -0.05156    0.00137    0.03517
 43 Pd   -0.03700   -0.01170   -0.00157
 44 Pd   -0.01062    0.00935    0.03392
 45 Pd   -0.01440    0.02758    0.02848
 46 Au   -0.02886    0.00209    0.13228
 47 Pd    0.00610   -0.00818    0.00054
 48 Pd   -0.01599    0.01587   -0.05714
 49 Pd   -0.01232    0.00678   -0.04483
 50 Pd    0.04286    0.00452   -0.00881
 51 Pd    0.00543    0.00023   -0.01544
 52 Pd   -0.01948    0.01451    0.00325
 53 Pd    0.03291   -0.03134   -0.07353
 54 Au    0.00026   -0.02966    0.03245
 55 Pd    0.01092    0.01554    0.07812
 56 Pd   -0.04157   -0.03134    0.02174
 57 Pd    0.01540    0.01962    0.00786
 58 Pd   -0.03117    0.00623   -0.02759
 59 Pd    0.00452    0.05742    0.10230
 60 Au   -0.03410   -0.01085    0.10795
 61 Pd   -0.00605    0.02945   -0.00406
 62 Au    0.01412    0.00464    0.08164
 63 Pd    0.01053   -0.00401   -0.00217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685746   -0.029093    9.996976    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.089386    2.450443    9.879665    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549136   -0.019269    9.900378    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.003976    2.458350    9.992110    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398673    3.291378   12.314732    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957978    0.813738   12.315439    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.556489    3.274596   12.317435    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125827    0.796238   12.329577    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529000    1.630437   14.650750    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962950    4.118096   14.644644    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.372523    1.641284   14.642205    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772708    4.103557   14.618202    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.181822    4.908778   16.974707    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784132    2.486912   16.960155    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377662    4.919705   16.940968    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946079    2.468767   16.955459    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.556491    4.952281    9.887867    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.972615    7.389925   10.017943    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395130    4.920727   10.012157    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780816    7.348195   10.018442    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197802    8.186661   12.304669    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789308    5.731644   12.315256    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389538    8.169276   12.328568    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975581    5.751154   12.334059    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363176    6.553990   14.625579    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784315    9.013861   14.631054    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.204306    6.565226   14.639825    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627179    9.012624   14.635060    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356259   -0.010692   16.958006    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634739    7.397517   16.960623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553926   -0.002254   16.945494    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789495    7.358461   16.953128    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.402710    0.016814    9.987820    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791642    2.457426   10.005367    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859845   -0.010024    9.996381    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.248715    2.471321    9.989890    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701088    3.287064   12.304531    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.282499    0.818370   12.314747    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.194496    3.290815   12.297866    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793946    0.831163   12.308285    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209913    1.625783   14.632995    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633481    4.080364   14.636288    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716344    1.627670   14.644996    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.135641    4.105413   14.644102    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.566093    4.916923   16.934763    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.151410    2.464506   16.943910    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.712751    4.923324   17.072929    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275453    2.462402   16.965091    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207390    4.916210   10.012776    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628455    7.351089    9.989588    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680807    4.927799   10.005334    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124151    7.389933    9.994852    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549031    8.172636   12.322879    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129708    5.737521   12.325913    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.047721    8.192940   12.304626    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621441    5.728063   12.299985    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073586    6.558104   14.639817    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487510    8.997115   14.629630    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541907    6.551612   14.621471    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963067    8.985810   14.632493    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722795   -0.005668   17.041734    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957609    7.334459   16.928804    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845281   -0.001953   17.039558    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.123258    7.368788   16.938599    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:10:49  -186.650259  -2.70
iter:   2 20:13:40  -189.830684  -2.54  -2.41
iter:   3 20:16:24  -186.332405  -2.88  -2.06
iter:   4 20:19:15  -186.040130  -3.78  -2.63
iter:   5 20:22:06  -186.028677c -4.40  -3.10
iter:   6 20:24:55  -186.025133c -4.77  -3.21
iter:   7 20:27:44  -186.022202c -5.01  -3.30
iter:   8 20:30:28  -186.020403c -5.09  -3.43
iter:   9 20:33:19  -186.020122c -5.67  -3.59
iter:  10 20:36:09  -186.019980c -5.92  -3.66
iter:  11 20:38:54  -186.020518c -5.59  -3.71
iter:  12 20:41:40  -186.019927c -5.99  -3.70
iter:  13 20:44:26  -186.019221c -6.15  -3.85
iter:  14 20:47:12  -186.019293c -6.62  -4.07c
iter:  15 20:49:43  -186.019049c -6.78  -4.14c
iter:  16 20:52:23  -186.018982c -6.84  -4.21c
iter:  17 20:55:03  -186.018934c -6.78  -4.33c
iter:  18 20:57:46  -186.019009c -7.01  -4.40c
iter:  19 21:00:45  -186.018908c -7.38  -4.27c
iter:  20 21:03:36  -186.018966c -7.45c -4.61c

Converged after 20 iterations.

Dipole moment: (-36.014790, 1.249112, 0.000320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -333.467165
Potential:      +53.227658
External:        +0.000000
XC:            +100.757739
Entropy (-ST):   -3.617763
Local:           -4.728316
--------------------------
Free energy:   -187.827848
Extrapolated:  -186.018966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45990    1.38423
  0   481     -0.45337    1.35604
  0   482     -0.44693    1.32762
  0   483     -0.41401    1.17378

  1   480     -0.39856    1.09797
  1   481     -0.37595    0.98526
  1   482     -0.36730    0.94208
  1   483     -0.36208    0.91609


Fermi level: -0.37890

No gap

Forces in eV/Ang:
  0 Pd    0.02384    0.02695   -0.00312
  1 Au   -0.00693    0.00222   -0.05805
  2 Au    0.00957    0.00498   -0.05025
  3 Pd   -0.02102    0.00008   -0.03808
  4 Pd   -0.00971   -0.03664   -0.00336
  5 Pd   -0.00564   -0.00181   -0.04402
  6 Au   -0.05625   -0.00207   -0.00846
  7 Pd    0.00656    0.02423   -0.04041
  8 Pd   -0.02409    0.02022   -0.07764
  9 Pd   -0.04181   -0.01644   -0.04541
 10 Au   -0.00431   -0.02169   -0.01158
 11 Pd    0.04206   -0.02808    0.03146
 12 Pd    0.02281    0.00469    0.01518
 13 Pd    0.00645   -0.02092   -0.00733
 14 Pd    0.00238    0.00116    0.00674
 15 Pd    0.01362    0.00039    0.01482
 16 Au   -0.01035   -0.00601   -0.05997
 17 Pd   -0.01496   -0.01714   -0.00311
 18 Pd   -0.01911   -0.00787    0.00073
 19 Pd    0.01414    0.01887   -0.01415
 20 Pd   -0.00127    0.03757   -0.01461
 21 Pd    0.00050    0.00370    0.00926
 22 Pd   -0.02873    0.03976    0.03788
 23 Pd   -0.01473   -0.01526   -0.03513
 24 Pd   -0.01032   -0.02397   -0.00737
 25 Pd    0.02546    0.04233    0.00961
 26 Au    0.00569    0.03407    0.01575
 27 Pd   -0.00375   -0.00252   -0.01672
 28 Pd    0.02457    0.00887   -0.01060
 29 Pd   -0.00218   -0.02355    0.01031
 30 Pd   -0.02172   -0.00049   -0.00083
 31 Pd    0.00202    0.00547    0.02308
 32 Pd   -0.02511   -0.00740   -0.01202
 33 Pd   -0.00649    0.00654    0.00083
 34 Pd    0.01172    0.00774    0.00443
 35 Pd    0.02088   -0.00899   -0.00450
 36 Pd    0.00640   -0.02009    0.01789
 37 Au    0.01953   -0.00741    0.03724
 38 Pd    0.04721   -0.01729    0.04631
 39 Pd   -0.01303   -0.00016    0.00879
 40 Pd    0.01273    0.01803    0.05157
 41 Au    0.03430   -0.04950    0.01251
 42 Pd    0.01355   -0.00571    0.00328
 43 Pd   -0.01441   -0.02717   -0.03434
 44 Pd   -0.02298    0.00637    0.01668
 45 Pd   -0.02905   -0.00305    0.02249
 46 Au   -0.01290   -0.00123    0.05339
 47 Pd   -0.00018   -0.00953    0.02972
 48 Pd    0.00234    0.00412   -0.00105
 49 Pd    0.00442    0.01720   -0.01533
 50 Pd    0.02030   -0.00461   -0.00003
 51 Pd   -0.00444   -0.00872   -0.00913
 52 Pd    0.00795    0.03446    0.02495
 53 Pd   -0.02322   -0.00148   -0.03044
 54 Au    0.03011   -0.03625    0.00899
 55 Pd    0.04494   -0.02150    0.01764
 56 Pd    0.01407   -0.01338    0.01024
 57 Pd   -0.01473   -0.00165    0.02975
 58 Pd   -0.00041   -0.00718   -0.03166
 59 Pd   -0.01152    0.04505    0.05224
 60 Au   -0.00828    0.01877    0.05962
 61 Pd   -0.00530    0.02813    0.01738
 62 Au   -0.00659    0.01380    0.03597
 63 Pd   -0.00149    0.00150    0.00316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688089   -0.028479    9.997261    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.088050    2.450566    9.858058    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551076   -0.019092    9.880089    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.003064    2.459863    9.987340    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397057    3.288196   12.315372    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954877    0.812221   12.306080    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.548847    3.275369   12.304156    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129250    0.799584   12.316849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526383    1.633051   14.641812    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958195    4.116615   14.638621    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370884    1.638239   14.642486    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777543    4.101655   14.620518    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.182600    4.909341   16.978464    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782522    2.487250   16.960071    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378498    4.920363   16.941738    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947294    2.470431   16.958742    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.556492    4.952572    9.867005    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.972331    7.389729   10.020150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.393401    4.920609   10.013512    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781168    7.347841   10.018459    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197384    8.192200   12.298040    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789932    5.732499   12.318912    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387259    8.173515   12.335543    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972579    5.747297   12.326840    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362531    6.551632   14.624506    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783746    9.019349   14.636608    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.206745    6.567864   14.643345    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626797    9.011795   14.630749    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357772   -0.009608   16.957449    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634351    7.395407   16.963168    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552118   -0.003189   16.945612    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788266    7.357989   16.956428    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.402130    0.017389    9.983687    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791073    2.458329   10.003941    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861160   -0.010195    9.996426    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.246123    2.471050    9.987569    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705711    3.283189   12.301718    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.285623    0.817891   12.319079    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199714    3.289446   12.303568    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792092    0.831372   12.309719    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211100    1.623926   14.642874    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.639650    4.076589   14.644133    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717905    1.623953   14.650420    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131877    4.104219   14.644132    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.565589    4.918348   16.935853    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.150378    2.466290   16.946772    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.710042    4.923870   17.096128    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275124    2.461431   16.970611    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205725    4.917178   10.012202    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628039    7.351775    9.985341    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683601    4.928568   10.005769    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123952    7.391161    9.992850    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550551    8.176229   12.325978    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130679    5.734869   12.317981    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.049662    8.188782   12.303736    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625271    5.726056   12.304527    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.074216    6.552575   14.644947    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488842    8.998094   14.634603    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541417    6.550229   14.615846    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962464    8.992141   14.646291    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.721571   -0.004659   17.062349    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956578    7.335787   16.927792    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.843846   -0.000310   17.056037    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124009    7.368300   16.937634    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:07:43  -186.302682  -2.89
iter:   2 21:10:27  -186.436939  -3.11  -2.59
iter:   3 21:13:11  -186.456991c -3.39  -2.55
iter:   4 21:15:36  -186.042990c -4.03  -2.49
iter:   5 21:18:21  -186.037827c -4.88  -3.20
iter:   6 21:21:14  -186.033901c -4.93  -3.34
iter:   7 21:24:09  -186.032749c -5.07  -3.49
iter:   8 21:27:01  -186.032383c -5.71  -3.64
iter:   9 21:30:04  -186.032633c -5.96  -3.70
iter:  10 21:33:02  -186.035184c -5.71  -3.72
iter:  11 21:35:52  -186.032125c -5.81  -3.51
iter:  12 21:38:49  -186.031894c -6.36  -3.98
iter:  13 21:41:47  -186.031901c -6.74  -4.07c
iter:  14 21:44:35  -186.031808c -7.03  -4.12c
iter:  15 21:47:36  -186.031780c -6.91  -4.18c
iter:  16 21:50:37  -186.031960c -6.80  -4.20c
iter:  17 21:53:38  -186.031689c -6.96  -4.04c
iter:  18 21:56:37  -186.031652c -7.28  -4.38c
iter:  19 21:59:14  -186.031668c -7.55c -4.46c

Converged after 19 iterations.

Dipole moment: (-36.678359, 1.265427, 0.000567) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -337.892656
Potential:      +56.956231
External:        +0.000000
XC:            +101.454558
Entropy (-ST):   -3.613279
Local:           -4.743161
--------------------------
Free energy:   -187.838308
Extrapolated:  -186.031668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46232    1.38429
  0   481     -0.45593    1.35677
  0   482     -0.44891    1.32576
  0   483     -0.41693    1.17628

  1   480     -0.40072    1.09679
  1   481     -0.37902    0.98859
  1   482     -0.36835    0.93532
  1   483     -0.36417    0.91456


Fermi level: -0.38130

No gap

Forces in eV/Ang:
  0 Pd    0.01499    0.02005   -0.00230
  1 Au   -0.01460    0.00387   -0.02229
  2 Au   -0.00114    0.00252   -0.00934
  3 Pd   -0.01544   -0.00271   -0.04445
  4 Pd   -0.00067   -0.02740    0.00035
  5 Pd    0.01311    0.00032   -0.03237
  6 Au   -0.00858    0.00164    0.00941
  7 Pd   -0.00680    0.00232   -0.02336
  8 Pd   -0.00609    0.01778   -0.04406
  9 Pd   -0.02430   -0.02363   -0.03276
 10 Au   -0.01753    0.00313   -0.02582
 11 Pd    0.01973   -0.02190    0.01845
 12 Pd    0.01513    0.00259    0.01201
 13 Pd    0.00435   -0.01701    0.00427
 14 Pd   -0.01186   -0.00179   -0.01251
 15 Pd   -0.00359   -0.00487   -0.01568
 16 Au   -0.01148    0.00138   -0.02260
 17 Pd   -0.01187   -0.01144   -0.00173
 18 Pd   -0.00515   -0.00517    0.00049
 19 Pd    0.00604    0.02248   -0.00105
 20 Pd   -0.00672    0.01044    0.00590
 21 Pd    0.00559    0.00322    0.00390
 22 Pd   -0.01474    0.01148    0.02949
 23 Pd   -0.00697    0.00140   -0.01972
 24 Pd   -0.01171   -0.01333   -0.00808
 25 Pd    0.02049    0.02180   -0.00668
 26 Au   -0.01621    0.02219   -0.01845
 27 Pd   -0.00095    0.00404   -0.00557
 28 Pd    0.00179   -0.00317   -0.00752
 29 Pd    0.00552    0.00037    0.00787
 30 Pd   -0.00689    0.01564   -0.02093
 31 Pd   -0.00264    0.01270    0.01183
 32 Pd   -0.01351   -0.01190    0.00126
 33 Pd    0.00252    0.00892    0.02197
 34 Pd    0.00863    0.01539    0.01989
 35 Pd    0.02778   -0.00583    0.01508
 36 Pd   -0.02892   -0.01727    0.01272
 37 Au   -0.00839    0.00347    0.02899
 38 Pd    0.02740   -0.01559    0.02758
 39 Pd    0.00567   -0.00224    0.00615
 40 Pd    0.00499    0.01680    0.02381
 41 Au    0.01264   -0.02611   -0.00429
 42 Pd    0.02205   -0.00689    0.00605
 43 Pd    0.00745   -0.01797   -0.01811
 44 Pd   -0.02698   -0.00021   -0.00651
 45 Pd   -0.01314   -0.00685    0.00280
 46 Au    0.01188   -0.00364   -0.00801
 47 Pd    0.00369   -0.00444    0.04134
 48 Pd    0.01249   -0.00050    0.02559
 49 Pd    0.00512    0.00490    0.00339
 50 Pd   -0.00394   -0.01041   -0.00585
 51 Pd    0.00530   -0.00763   -0.00970
 52 Pd    0.00431    0.02578    0.02846
 53 Pd   -0.01379    0.01695   -0.01054
 54 Au    0.02580   -0.01278    0.02120
 55 Pd    0.01753   -0.02131    0.00596
 56 Pd    0.02669    0.00079    0.00305
 57 Pd   -0.01775   -0.01741    0.01596
 58 Pd    0.00433   -0.00130   -0.02139
 59 Pd   -0.00716    0.01698    0.03819
 60 Au    0.00493    0.01280    0.00942
 61 Pd   -0.00359    0.02014    0.01608
 62 Au   -0.00948    0.00094    0.00705
 63 Pd   -0.00398   -0.00232    0.00503

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.032    45.032   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    250.940   250.940   1.2% |
Hamiltonian:                                26.646     0.131   0.0% |
 Atomic:                                     3.741     2.078   0.0% |
  XC Correction:                             1.663     1.663   0.0% |
 Calculate atomic Hamiltonians:             17.301    17.301   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.372     5.372   0.0% |
LCAO initialization:                       282.265     0.401   0.0% |
 LCAO eigensolver:                           9.547     0.003   0.0% |
  Calculate projections:                     0.108     0.108   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           1.006     1.006   0.0% |
  Potential matrix:                          8.198     8.198   0.0% |
  Sum over cells:                            0.102     0.102   0.0% |
 LCAO to grid:                             269.897   269.897   1.3% ||
 Set positions (LCAO WFS):                   2.419     0.565   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.384     1.384   0.0% |
  ST tci:                                    0.383     0.383   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.851     0.851   0.0% |
Redistribute:                                0.083     0.083   0.0% |
SCF-cycle:                               20435.593   755.364   3.6% ||
 Davidson:                               17681.586  3495.128  16.6% |------|
  Apply H:                                1509.427  1478.831   7.0% |--|
   HMM T:                                   30.597    30.597   0.1% |
  Subspace diag:                          2896.094     0.045   0.0% |
   calc_h_matrix:                         2062.821   563.046   2.7% ||
    Apply H:                              1499.775  1467.940   7.0% |--|
     HMM T:                                 31.835    31.835   0.2% |
   diagonalize:                             54.818    54.818   0.3% |
   rotate_psi:                             778.411   778.411   3.7% ||
  calc. matrices:                         6300.665  3275.096  15.5% |-----|
   Apply H:                               3025.569  2963.001  14.0% |-----|
    HMM T:                                  62.569    62.569   0.3% |
  diagonalize:                            2095.120  2095.120   9.9% |---|
  rotate_psi:                             1385.151  1385.151   6.6% |--|
 Density:                                 1268.749     0.009   0.0% |
  Atomic density matrices:                   3.332     3.332   0.0% |
  Mix:                                     515.504   515.504   2.4% ||
  Multipole moments:                         0.139     0.139   0.0% |
  Pseudo density:                          749.765   749.756   3.6% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              664.980     2.976   0.0% |
  Atomic:                                  123.087    83.768   0.4% |
   XC Correction:                           39.319    39.319   0.2% |
  Calculate atomic Hamiltonians:           408.347   408.347   1.9% ||
  Communicate:                               0.493     0.493   0.0% |
  Poisson:                                   1.583     1.583   0.0% |
  XC 3D grid:                              128.494   128.494   0.6% |
 Orthonormalize:                            64.914     0.003   0.0% |
  calc_s_matrix:                            12.354    12.354   0.1% |
  inverse-cholesky:                          0.707     0.707   0.0% |
  projections:                              35.511    35.511   0.2% |
  rotate_psi_s:                             16.339    16.339   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      76.627    76.627   0.4% |
-------------------------------------------------------------------
Total:                                             21118.040 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:00:02 2023
