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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 13:09:25 2023
Arch:   x86_64
Pid:    1410
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: -13714996.335761

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: 254.26 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd     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 Pd     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 Au     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 Pd     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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    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 Pd    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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Pd     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 Au    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 Pd     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 Au     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 Au    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 13:17:07  -240.375075
iter:   2 13:19:53  -223.029638  -1.31  -1.20
iter:   3 13:22:40  -209.629857  -1.35  -1.27
iter:   4 13:25:24  -205.756019  -0.70  -1.35
iter:   5 13:28:09  -197.662814  -1.44  -1.61
iter:   6 13:30:50  -189.842859  -2.00  -1.73
iter:   7 13:33:32  -187.586322  -2.28  -1.84
iter:   8 13:36:16  -186.827086  -2.40  -1.91
iter:   9 13:39:02  -186.308166  -2.52  -2.01
iter:  10 13:41:46  -186.045695  -2.79  -2.09
iter:  11 13:44:28  -186.004227c -3.09  -2.18
iter:  12 13:47:13  -185.667171c -3.02  -2.23
iter:  13 13:49:56  -185.407556  -2.90  -2.34
iter:  14 13:52:37  -185.389106c -3.52  -2.56
iter:  15 13:55:19  -185.325599c -3.71  -2.61
iter:  16 13:58:00  -185.323657c -3.99  -2.71
iter:  17 14:00:40  -185.335227c -4.00  -2.78
iter:  18 14:03:23  -185.296651c -4.45  -2.77
iter:  19 14:06:06  -185.295165c -4.35  -2.94
iter:  20 14:08:50  -185.289930c -4.70  -3.03
iter:  21 14:11:35  -185.289725c -5.02  -3.16
iter:  22 14:14:20  -185.285499c -5.09  -3.19
iter:  23 14:17:07  -185.288776c -5.22  -3.36
iter:  24 14:19:52  -185.285170c -5.16  -3.33
iter:  25 14:22:37  -185.283737c -5.63  -3.53
iter:  26 14:25:37  -185.283570c -5.77  -3.63
iter:  27 14:28:27  -185.283623c -6.29  -3.72
iter:  28 14:31:17  -185.283320c -6.32  -3.72
iter:  29 14:34:06  -185.283702c -6.31  -3.80
iter:  30 14:36:53  -185.283665c -6.27  -3.82
iter:  31 14:39:42  -185.283638c -6.53  -3.89
iter:  32 14:42:30  -185.283626c -6.47  -3.93
iter:  33 14:45:19  -185.283699c -6.61  -4.18c
iter:  34 14:48:06  -185.283563c -6.97  -4.19c
iter:  35 14:50:55  -185.283572c -7.56c -4.39c

Converged after 35 iterations.

Dipole moment: (-27.603257, -0.923690, -0.009393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -310.434306
Potential:      +37.765606
External:        +0.000000
XC:             +93.624571
Entropy (-ST):   -3.536799
Local:           -4.471044
--------------------------
Free energy:   -187.051972
Extrapolated:  -185.283572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46165    1.50552
  0   478     -0.43604    1.40419
  0   479     -0.42222    1.34481
  0   480     -0.40440    1.26407

  1   477     -0.38264    1.16027
  1   478     -0.36857    1.09103
  1   479     -0.34865    0.99170
  1   480     -0.34349    0.96592


Fermi level: -0.35031

No gap

Forces in eV/Ang:
  0 Pd   -0.08516    0.13350    0.09465
  1 Pd   -0.12494   -0.04078    0.08370
  2 Pd   -0.00271    0.10879   -0.09641
  3 Au   -0.02192    0.00013   -0.43882
  4 Pd    0.02091    0.21424    0.23842
  5 Pd   -0.16425    0.18408    0.22790
  6 Pd   -0.03290   -0.06837    0.18726
  7 Pd   -0.10092    0.16762    0.08026
  8 Pd    0.02261    0.15570   -0.24352
  9 Pd   -0.08592   -0.06452   -0.21882
 10 Pd   -0.06591    0.05665    0.04708
 11 Pd   -0.07913   -0.07122   -0.18281
 12 Pd    0.11289   -0.08562    0.04518
 13 Pd   -0.02886   -0.01903   -0.08428
 14 Au   -0.08905   -0.17067    0.42564
 15 Pd   -0.01314    0.00718   -0.08689
 16 Pd    0.02017    0.07436   -0.02286
 17 Pd   -0.11874    0.01638    0.08084
 18 Pd    0.00127    0.00091    0.07042
 19 Au   -0.13131   -0.05829   -0.61606
 20 Au   -0.19921    0.29645    0.21068
 21 Pd   -0.27508   -0.26856    0.20984
 22 Pd   -0.27912    0.05163    0.17495
 23 Pd    0.13141    0.01284    0.09306
 24 Pd   -0.14267    0.00837   -0.40225
 25 Pd   -0.08579    0.05397   -0.38796
 26 Pd   -0.04807    0.01841    0.08047
 27 Pd    0.11383    0.04525    0.12328
 28 Pd    0.01460    0.01581   -0.08714
 29 Pd    0.20120   -0.07787   -0.08354
 30 Au    0.28447    0.16763    0.44920
 31 Au    0.09876   -0.17650    0.45890
 32 Pd   -0.00577   -0.06053   -0.19890
 33 Pd    0.12761    0.09112   -0.03996
 34 Pd    0.09648   -0.04334   -0.02184
 35 Pd    0.02162   -0.00162    0.10110
 36 Pd    0.06820   -0.33667   -0.11125
 37 Pd    0.17833   -0.02121    0.05546
 38 Pd   -0.07305   -0.05161   -0.11333
 39 Au    0.13401    0.18611    0.02485
 40 Pd   -0.03338    0.03585   -0.09167
 41 Au   -0.02193   -0.14234    0.22388
 42 Pd    0.07641    0.00671   -0.27352
 43 Pd    0.18724   -0.08390    0.10949
 44 Pd   -0.14985   -0.00231   -0.11761
 45 Pd    0.02497    0.21938   -0.05957
 46 Pd    0.08470    0.01785   -0.00972
 47 Pd    0.01623    0.13056    0.04346
 48 Pd   -0.01047   -0.19630   -0.06693
 49 Pd    0.11379    0.02599   -0.32699
 50 Pd   -0.00606   -0.12196   -0.16752
 51 Pd    0.10372    0.04378   -0.17663
 52 Pd    0.34319   -0.00550    0.05451
 53 Au    0.37815   -0.19293   -0.01988
 54 Au    0.12871    0.22169   -0.02277
 55 Au   -0.21652   -0.30122   -0.19616
 56 Pd    0.11407    0.13393    0.42494
 57 Pd   -0.02330   -0.08381    0.10594
 58 Pd    0.06066    0.01835    0.04800
 59 Pd   -0.02696   -0.12799   -0.37667
 60 Au   -0.10917    0.18898    0.48113
 61 Pd   -0.20715   -0.11599   -0.02727
 62 Au   -0.18802    0.01530    0.42526
 63 Pd   -0.04621   -0.13465   -0.10566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693756    0.013350   10.009465    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108542    2.453294   10.008370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539530    0.010879    9.990359    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.956373    2.457385    9.956118    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379421    3.297920   12.340675    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942140    0.837532   12.339623    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536511    3.269659   12.335558    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110945    0.835886   12.324859    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542062    1.653818   14.609313    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949973    4.089169   14.611783    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370738    1.643913   14.638373    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788181    4.088498   14.615384    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226148    4.906182   16.955015    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793208    2.455469   16.942070    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368425    4.897677   16.993062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957251    2.458090   16.941809    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541817    4.922180    9.997714    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946691    7.373754   10.008084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377457    4.914835   10.007042    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.782963    7.366287    9.938394    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.194937    8.220885   12.337901    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.768586    5.707012   12.337817    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.349418    8.196403   12.334328    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971706    5.735152   12.326138    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363062    6.553830   14.593440    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787515    9.015761   14.594870    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210051    6.554833   14.641712    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645005    9.014890   14.645993    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378790    0.001581   16.941783    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.653743    7.364329   16.942144    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.568248    0.016763   16.995418    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.805970    7.354466   16.996388    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376752   -0.006053    9.980110    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808855    2.466484    9.996004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874391   -0.004334    9.997816    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285669    2.457210   10.010110    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709091    3.242829   12.305707    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301340    0.817003   12.322378    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207553    3.271335   12.305499    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.809495    0.837735   12.319317    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211520    1.641833   14.624498    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631430    4.081386   14.656054    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709913    1.638919   14.606313    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139760    4.087230   14.644614    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524816    4.914513   16.938737    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123533    2.479310   16.944540    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710742    4.916529   16.949526    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285130    2.470428   16.954843    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213811    4.895115    9.993307    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645002    7.374715    9.967301    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701666    4.902549    9.983248    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131408    7.376494    9.982337    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.574119    8.190690   12.322284    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.158851    5.714575   12.314845    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065258    8.213409   12.314556    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.611971    5.703746   12.297216    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063794    6.566385   14.676159    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468821    9.001983   14.644259    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545866    6.554827   14.638466    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955869    8.997565   14.595999    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691355    0.018898   16.998611    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937850    7.360517   16.947771    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845941    0.001530   16.993024    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116416    7.358651   16.939932    ( 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 14:55:11  -190.606693  -1.58
iter:   2 14:57:56  -187.428538  -2.02  -1.99
iter:   3 15:00:46  -189.888251  -2.40  -2.19
iter:   4 15:03:33  -186.133536  -2.77  -1.99
iter:   5 15:06:22  -185.699994  -3.32  -2.40
iter:   6 15:09:09  -185.601626  -3.28  -2.65
iter:   7 15:12:00  -185.567486c -3.64  -2.77
iter:   8 15:14:48  -185.557214c -4.01  -2.91
iter:   9 15:17:39  -185.553434c -4.54  -3.00
iter:  10 15:20:29  -185.555028c -4.69  -3.07
iter:  11 15:23:19  -185.550379c -4.83  -3.10
iter:  12 15:26:07  -185.546170c -4.80  -3.16
iter:  13 15:28:58  -185.546660c -5.24  -3.35
iter:  14 15:31:48  -185.545714c -5.44  -3.41
iter:  15 15:34:35  -185.545470c -5.53  -3.48
iter:  16 15:37:27  -185.546404c -5.54  -3.59
iter:  17 15:40:18  -185.545042c -5.76  -3.53
iter:  18 15:43:09  -185.544341c -6.07  -3.61
iter:  19 15:46:05  -185.544193c -6.14  -3.79
iter:  20 15:48:56  -185.543987c -6.14  -3.84
iter:  21 15:51:46  -185.544036c -6.25  -3.90
iter:  22 15:54:35  -185.544081c -6.49  -4.00
iter:  23 15:57:26  -185.543932c -6.72  -4.01c
iter:  24 16:00:19  -185.544010c -6.89  -4.00c
iter:  25 16:03:11  -185.544010c -7.07  -4.12c
iter:  26 16:06:03  -185.543995c -7.03  -4.17c
iter:  27 16:08:55  -185.544078c -7.18  -4.23c
iter:  28 16:11:48  -185.544107c -7.39  -4.29c
iter:  29 16:14:42  -185.544027c -7.27  -4.31c
iter:  30 16:17:35  -185.544103c -7.53c -4.23c

Converged after 30 iterations.

Dipole moment: (-28.667210, -2.953245, -0.012535) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -325.059545
Potential:      +50.270323
External:        +0.000000
XC:             +95.447748
Entropy (-ST):   -3.545313
Local:           -4.429972
--------------------------
Free energy:   -187.316759
Extrapolated:  -185.544103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46346    1.49630
  0   478     -0.43749    1.39228
  0   479     -0.42235    1.32642
  0   480     -0.40711    1.25673

  1   477     -0.38692    1.16027
  1   478     -0.37759    1.11450
  1   479     -0.35444    0.99924
  1   480     -0.34773    0.96573


Fermi level: -0.35459

No gap

Forces in eV/Ang:
  0 Pd   -0.01957    0.02378    0.08097
  1 Pd   -0.00676   -0.00535    0.03035
  2 Pd   -0.01854    0.01850   -0.00912
  3 Au    0.02294    0.02256   -0.15712
  4 Pd   -0.09500   -0.02763   -0.04304
  5 Pd    0.01023    0.15538   -0.02265
  6 Pd    0.06420   -0.04213   -0.10186
  7 Pd   -0.01953    0.04695   -0.06937
  8 Pd   -0.01868   -0.04595    0.05125
  9 Pd    0.02040    0.04029    0.02506
 10 Pd   -0.00758    0.00652    0.01674
 11 Pd   -0.06210    0.00885    0.08524
 12 Pd    0.00720   -0.04721    0.03734
 13 Pd    0.00070    0.00776   -0.07723
 14 Au   -0.04646   -0.03360    0.11414
 15 Pd   -0.02739    0.04549   -0.08463
 16 Pd    0.04269   -0.00754   -0.02224
 17 Pd   -0.03117    0.00104    0.03644
 18 Pd   -0.01389   -0.02011    0.04050
 19 Au   -0.00798   -0.00796   -0.17670
 20 Au   -0.05225   -0.09007   -0.19868
 21 Pd   -0.02668    0.07294   -0.05883
 22 Pd    0.04393   -0.02499   -0.18947
 23 Pd    0.01952   -0.03210   -0.03994
 24 Pd   -0.00655   -0.04271    0.10160
 25 Pd   -0.06711    0.07113    0.23092
 26 Pd   -0.03182    0.00019    0.04433
 27 Pd   -0.01413    0.05157    0.10149
 28 Pd    0.04100    0.00859   -0.01827
 29 Pd    0.05094   -0.01872    0.01844
 30 Au   -0.03538    0.02653    0.14426
 31 Au   -0.02718    0.03630    0.13626
 32 Pd    0.00920    0.02446   -0.07413
 33 Pd    0.00619    0.01828   -0.03528
 34 Pd    0.03733   -0.00333    0.00971
 35 Pd   -0.01301   -0.02487    0.02723
 36 Pd   -0.00603    0.00024   -0.00168
 37 Pd    0.01586    0.01532   -0.00565
 38 Pd    0.02209   -0.04839   -0.02346
 39 Au    0.00454    0.03390   -0.04782
 40 Pd    0.01423   -0.08811    0.05160
 41 Au    0.05944    0.02216   -0.05802
 42 Pd    0.01658   -0.06633    0.04115
 43 Pd   -0.01057    0.01687   -0.00657
 44 Pd   -0.03097   -0.00986   -0.06030
 45 Pd    0.01052    0.04847   -0.06372
 46 Pd    0.04729   -0.01692    0.06410
 47 Pd    0.01176   -0.00060    0.04333
 48 Pd   -0.04857   -0.05234   -0.09458
 49 Pd    0.00836    0.00989   -0.07211
 50 Pd    0.02880   -0.04217   -0.07138
 51 Pd    0.04008    0.01309   -0.04472
 52 Pd    0.00007    0.00181   -0.02117
 53 Au   -0.08314    0.02094    0.02523
 54 Au    0.02135   -0.10364   -0.05188
 55 Au    0.06652    0.05517   -0.00747
 56 Pd    0.02513   -0.05329   -0.08273
 57 Pd    0.08000    0.03030    0.04539
 58 Pd    0.01538   -0.01593   -0.00274
 59 Pd   -0.04441    0.06289    0.14151
 60 Au    0.01611    0.01041    0.11334
 61 Pd   -0.02456   -0.01552   -0.08669
 62 Au   -0.01530   -0.00176    0.16454
 63 Pd    0.02273   -0.04105    0.03937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690642    0.017517   10.019051    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106245    2.452219   10.012580    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537577    0.014185    9.988182    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958465    2.459721    9.934253    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369862    3.297803   12.339273    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941097    0.855959   12.340196    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542730    3.264426   12.327418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107634    0.842887   12.318711    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540419    1.651056   14.611499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950984    4.092511   14.611576    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369111    1.645313   14.640707    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780745    4.088503   14.621862    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228337    4.900204   16.959456    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792911    2.456028   16.933003    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.362480    4.892018   17.010312    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954249    2.462887   16.931944    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546491    4.922351    9.995120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941947    7.374072   10.012888    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376036    4.912767   10.012131    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.780457    7.364718    9.912236    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.186984    8.215362   12.320047    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.762307    5.711121   12.334416    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.350390    8.194479   12.316969    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975406    5.731996   12.323197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360559    6.549519   14.598803    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779476    9.023809   14.613792    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206145    6.555088   14.647327    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644999    9.020802   14.658068    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383217    0.002672   16.938779    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.661586    7.361397   16.942982    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.568228    0.021651   17.016086    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.804422    7.355962   17.016352    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377630   -0.004297    9.969897    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811128    2.469541    9.991844    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879486   -0.005234    9.998540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284600    2.454616   10.014220    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709340    3.238547   12.304110    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305262    0.818317   12.322504    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208904    3.265670   12.301623    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.811679    0.843622   12.314689    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212566    1.633178   14.628662    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637298    4.081857   14.652916    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712605    1.632145   14.607070    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141063    4.087901   14.645335    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519696    4.913464   16.930996    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124940    2.487129   16.937188    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716717    4.915007   16.956032    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286554    2.472037   16.959881    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208653    4.887189    9.982668    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647322    7.376071    9.955659    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704568    4.896627    9.973723    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136881    7.378408    9.975452    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.578517    8.190808   12.320791    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.155090    5.714272   12.317199    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.069113    8.205525   12.308899    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.616081    5.705599   12.293934    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067853    6.562586   14.673038    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476797    9.004045   14.650309    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548233    6.553414   14.638797    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950930    9.002433   14.605816    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691624    0.022393   17.016490    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.932660    7.357429   16.938455    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841953    0.001543   17.015483    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118175    7.352683   16.942651    ( 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 16:21:44  -186.548273  -2.45
iter:   2 16:24:36  -185.894440  -2.66  -2.35
iter:   3 16:27:29  -185.748070  -3.52  -2.68
iter:   4 16:30:21  -185.670334c -3.94  -2.68
iter:   5 16:33:13  -185.603712c -4.40  -2.81
iter:   6 16:36:07  -185.594084c -4.36  -3.16
iter:   7 16:38:57  -185.591748c -4.88  -3.30
iter:   8 16:41:48  -185.590516c -4.97  -3.40
iter:   9 16:44:39  -185.590191c -5.50  -3.52
iter:  10 16:47:29  -185.594471c -5.54  -3.56
iter:  11 16:50:21  -185.590274c -5.57  -3.41
iter:  12 16:53:11  -185.589772c -5.83  -3.62
iter:  13 16:56:04  -185.589892c -6.00  -3.77
iter:  14 16:58:56  -185.589819c -6.21  -3.83
iter:  15 17:01:49  -185.589790c -6.46  -3.91
iter:  16 17:04:42  -185.590568c -6.28  -3.97
iter:  17 17:07:33  -185.589777c -6.49  -3.83
iter:  18 17:10:23  -185.589666c -6.52  -4.05c
iter:  19 17:13:13  -185.589713c -6.96  -4.23c
iter:  20 17:16:02  -185.589635c -7.10  -4.30c
iter:  21 17:18:52  -185.589600c -7.02  -4.39c
iter:  22 17:21:43  -185.589719c -7.22  -4.48c
iter:  23 17:24:35  -185.589574c -7.47c -4.34c

Converged after 23 iterations.

Dipole moment: (-29.325906, -3.085124, -0.015799) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -328.501273
Potential:      +53.066730
External:        +0.000000
XC:             +96.128242
Entropy (-ST):   -3.543564
Local:           -4.511491
--------------------------
Free energy:   -187.361356
Extrapolated:  -185.589574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46751    1.49740
  0   478     -0.44092    1.39095
  0   479     -0.42828    1.33611
  0   480     -0.40955    1.25060

  1   477     -0.38839    1.14911
  1   478     -0.38014    1.10859
  1   479     -0.35712    0.99391
  1   480     -0.35112    0.96393


Fermi level: -0.35834

No gap

Forces in eV/Ang:
  0 Pd    0.00666   -0.00807    0.00177
  1 Pd    0.02229    0.01583   -0.02487
  2 Pd   -0.00046    0.00650   -0.01336
  3 Au    0.01757   -0.00293   -0.12033
  4 Pd   -0.02055   -0.03599   -0.06143
  5 Pd    0.03879   -0.03217   -0.06369
  6 Pd    0.01567    0.02693   -0.08573
  7 Pd    0.04197   -0.05162    0.00547
  8 Pd   -0.02591   -0.05082    0.05027
  9 Pd    0.00871    0.03010    0.02769
 10 Pd    0.01725   -0.01163   -0.02527
 11 Pd    0.00417    0.01880    0.04754
 12 Pd   -0.00826   -0.01286    0.01953
 13 Pd    0.00862    0.00383   -0.02434
 14 Au   -0.00807    0.02163    0.08851
 15 Pd   -0.02286    0.01744   -0.02898
 16 Pd    0.00756   -0.00821   -0.01352
 17 Pd   -0.00248   -0.01114   -0.02294
 18 Pd   -0.00308   -0.00957   -0.00315
 19 Au    0.01024   -0.00793   -0.13767
 20 Au    0.00892   -0.01164   -0.03832
 21 Pd    0.06086    0.05150   -0.05967
 22 Pd    0.07479   -0.01482   -0.04857
 23 Pd   -0.04323   -0.00931   -0.01461
 24 Pd    0.03486    0.01590    0.11685
 25 Pd   -0.00397   -0.01703    0.13342
 26 Pd   -0.02828    0.03555    0.01634
 27 Pd   -0.05452   -0.00579   -0.03294
 28 Pd    0.01299    0.00910    0.02733
 29 Pd    0.00390   -0.00769    0.02215
 30 Au   -0.02996   -0.00156    0.11017
 31 Au   -0.01793    0.01034    0.07798
 32 Pd    0.00891    0.02657   -0.01161
 33 Pd   -0.02023   -0.01013   -0.03962
 34 Pd    0.00262    0.00729   -0.00819
 35 Pd   -0.01338   -0.00978   -0.02386
 36 Pd   -0.00300    0.07780    0.03051
 37 Pd   -0.02815   -0.01330    0.04649
 38 Pd   -0.00067    0.03869    0.03998
 39 Au   -0.05159   -0.04994   -0.02472
 40 Pd    0.02658   -0.03143    0.05633
 41 Au   -0.00368    0.00019   -0.04115
 42 Pd   -0.01631   -0.02992    0.08467
 43 Pd   -0.01780   -0.00272   -0.07341
 44 Pd    0.00926   -0.00273   -0.00169
 45 Pd   -0.00381   -0.00687   -0.01810
 46 Pd   -0.00374   -0.01402    0.05884
 47 Pd    0.00724   -0.01448    0.02367
 48 Pd   -0.01323    0.00677   -0.04448
 49 Pd   -0.00375   -0.01180   -0.03325
 50 Pd    0.02141   -0.00513   -0.03103
 51 Pd    0.00791   -0.00822   -0.02468
 52 Pd   -0.04550    0.01048    0.02048
 53 Au   -0.03333   -0.01371   -0.03020
 54 Au   -0.04334    0.03398   -0.00699
 55 Au   -0.00566    0.03498   -0.03646
 56 Pd   -0.01020   -0.01522   -0.08794
 57 Pd    0.03416    0.01540   -0.00987
 58 Pd   -0.00138    0.00065   -0.04995
 59 Pd    0.00857    0.03575    0.12266
 60 Au   -0.00040   -0.00179    0.09113
 61 Pd    0.02042    0.00760   -0.03289
 62 Au    0.02489    0.00046    0.13177
 63 Pd    0.01809   -0.00987    0.04909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689227    0.019702   10.025501    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107395    2.453742   10.011769    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536383    0.017947    9.984090    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962197    2.460581    9.899632    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361452    3.293891   12.330878    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945199    0.862843   12.332477    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548402    3.265107   12.311030    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111470    0.840173   12.316753    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535649    1.642869   14.618558    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952206    4.098547   14.613977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370338    1.644755   14.638477    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776557    4.090847   14.631412    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229209    4.894135   16.965364    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793848    2.456782   16.923420    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.357148    4.890799   17.037276    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948895    2.468360   16.921167    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550465    4.921779    9.991370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937919    7.372651   10.012687    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374767    4.910121   10.015085    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.779565    7.362124    9.871053    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.182262    8.212862   12.305749    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.765985    5.719252   12.324935    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360289    8.191512   12.301064    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971842    5.728876   12.320029    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363405    6.549633   14.616710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773629    9.026137   14.642032    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199152    6.560911   14.653690    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637448    9.023604   14.660757    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387850    0.004831   16.940625    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.668255    7.357913   16.946217    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.565882    0.025534   17.048535    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.801569    7.356971   17.043479    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379463    0.000330    9.960712    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810306    2.470432    9.983012    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883552   -0.004962    9.997496    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282093    2.451621   10.013652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709571    3.245482   12.307046    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304552    0.816815   12.330258    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208964    3.268073   12.304729    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.805982    0.840693   12.308439    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217016    1.623707   14.639020    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.639853    4.080988   14.646579    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712211    1.623730   14.618429    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140559    4.087171   14.635219    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517026    4.912429   16.925410    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125344    2.492260   16.929743    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720194    4.912115   16.968768    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288615    2.471757   16.966755    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203603    4.882173    9.969209    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648976    7.375212    9.941256    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709484    4.891496    9.962161    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142042    7.378566    9.966290    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.576723    8.192459   12.323581    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.150878    5.710393   12.313668    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065596    8.208179   12.304438    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.615747    5.709621   12.284812    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069486    6.559173   14.661075    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486413    9.006917   14.653049    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549847    6.552869   14.631607    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949260    9.009690   14.627345    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.690822    0.025629   17.044668    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.931218    7.355923   16.927869    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842040    0.001748   17.052107    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121602    7.346685   16.950955    ( 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 17:28:42  -186.906156  -2.33
iter:   2 17:31:32  -188.444236  -2.38  -2.24
iter:   3 17:34:20  -186.901728  -2.66  -2.14
iter:   4 17:37:10  -185.658601  -3.54  -2.28
iter:   5 17:40:00  -185.638520  -4.21  -2.97
iter:   6 17:42:49  -185.630451c -4.49  -3.06
iter:   7 17:45:36  -185.625749c -4.70  -3.15
iter:   8 17:48:23  -185.622679c -4.75  -3.30
iter:   9 17:51:10  -185.623344c -5.33  -3.43
iter:  10 17:53:58  -185.625561c -5.40  -3.46
iter:  11 17:56:46  -185.621564c -5.40  -3.36
iter:  12 17:59:36  -185.621284c -5.65  -3.65
iter:  13 18:02:24  -185.621110c -5.86  -3.76
iter:  14 18:05:16  -185.620895c -6.35  -3.82
iter:  15 18:08:07  -185.620878c -6.46  -3.93
iter:  16 18:10:58  -185.621128c -6.34  -3.98
iter:  17 18:13:48  -185.620570c -6.36  -3.78
iter:  18 18:16:38  -185.620537c -6.76  -4.13c
iter:  19 18:19:28  -185.620485c -6.97  -4.19c
iter:  20 18:22:14  -185.620486c -6.70  -4.28c
iter:  21 18:25:03  -185.620516c -7.14  -4.42c
iter:  22 18:27:52  -185.620462c -7.34  -4.51c
iter:  23 18:30:41  -185.620486c -7.61c -4.39c

Converged after 23 iterations.

Dipole moment: (-30.848380, -4.010788, -0.016141) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -335.079375
Potential:      +58.466479
External:        +0.000000
XC:             +97.296231
Entropy (-ST):   -3.535226
Local:           -4.536208
--------------------------
Free energy:   -187.388099
Extrapolated:  -185.620486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47234    1.49870
  0   478     -0.44584    1.39278
  0   479     -0.43477    1.34498
  0   480     -0.41166    1.23943

  1   477     -0.39020    1.13604
  1   478     -0.38171    1.09416
  1   479     -0.36036    0.98767
  1   480     -0.35413    0.95655


Fermi level: -0.36282

No gap

Forces in eV/Ang:
  0 Pd    0.02215   -0.01818   -0.03162
  1 Pd    0.01818    0.01285   -0.03196
  2 Pd    0.01535   -0.01146   -0.02890
  3 Au   -0.00379   -0.01621   -0.05422
  4 Pd    0.05272    0.00524   -0.03074
  5 Pd   -0.01493   -0.07987   -0.05984
  6 Pd   -0.00496   -0.00998   -0.01774
  7 Pd    0.02018   -0.03076    0.07295
  8 Pd    0.00855   -0.01039   -0.02650
  9 Pd    0.00740   -0.01132   -0.01359
 10 Pd    0.00354   -0.01708   -0.05206
 11 Pd    0.01853    0.02814   -0.02383
 12 Pd   -0.00753    0.02340   -0.01090
 13 Pd    0.00339   -0.00299    0.02607
 14 Au    0.02620    0.02878    0.03297
 15 Pd    0.00269   -0.01722    0.00323
 16 Pd   -0.01327   -0.00651   -0.03454
 17 Pd    0.02500   -0.01114   -0.03416
 18 Pd    0.00609    0.00868   -0.03796
 19 Au    0.02051    0.00638   -0.05329
 20 Au    0.01773    0.02728    0.04124
 21 Pd    0.01897    0.00147   -0.01021
 22 Pd    0.01016   -0.01579    0.10081
 23 Pd    0.00671    0.03957    0.03072
 24 Pd    0.03504    0.03129   -0.00088
 25 Pd    0.03366   -0.06484   -0.00106
 26 Pd    0.00334    0.01990   -0.00112
 27 Pd   -0.03251   -0.02081   -0.03174
 28 Pd   -0.01991   -0.00622    0.00790
 29 Pd   -0.02556    0.00915   -0.00991
 30 Au    0.01216   -0.03188    0.04015
 31 Au    0.01976   -0.01045    0.04698
 32 Pd    0.00023   -0.00719   -0.00723
 33 Pd   -0.01096   -0.02103   -0.01128
 34 Pd   -0.01888    0.00568    0.00289
 35 Pd   -0.00098    0.01328    0.00111
 36 Pd   -0.00079   -0.01178   -0.00503
 37 Pd   -0.01815   -0.00689    0.05320
 38 Pd   -0.04638    0.01710    0.02343
 39 Au    0.01519    0.00135    0.00745
 40 Pd   -0.00574    0.02214    0.01777
 41 Au   -0.03660    0.01403    0.04401
 42 Pd   -0.01611    0.01731    0.03629
 43 Pd   -0.00329   -0.02306   -0.03829
 44 Pd    0.01689    0.01167   -0.00007
 45 Pd   -0.01805   -0.03339    0.01622
 46 Pd   -0.03700   -0.00123   -0.03320
 47 Pd   -0.00026   -0.00122    0.00539
 48 Pd    0.02426    0.02926   -0.01025
 49 Pd   -0.00181   -0.00918   -0.01402
 50 Pd   -0.00631    0.01767   -0.00715
 51 Pd   -0.03047   -0.00713    0.01428
 52 Pd   -0.00771    0.00268    0.02168
 53 Au   -0.00793    0.03792   -0.08266
 54 Au   -0.04382    0.02607   -0.01410
 55 Au   -0.03522    0.02863   -0.04907
 56 Pd   -0.03044    0.02520    0.00464
 57 Pd   -0.03179   -0.01229    0.02487
 58 Pd   -0.01825    0.01555   -0.03810
 59 Pd    0.04948   -0.02400    0.02006
 60 Au   -0.00023   -0.01127    0.08103
 61 Pd    0.02183    0.01997    0.04205
 62 Au    0.01336   -0.00694    0.05708
 63 Pd    0.00128    0.01850   -0.01779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690881    0.018805   10.025159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109234    2.455205   10.008977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537460    0.017851    9.979809    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962872    2.459466    9.883598    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363746    3.293555   12.325430    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944064    0.859236   12.324339    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550321    3.262794   12.304264    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113603    0.837852   12.323054    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535491    1.639555   14.617498    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953633    4.099084   14.613072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370594    1.643002   14.632759    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776261    4.094508   14.632034    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228858    4.894530   16.966037    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794335    2.456725   16.922815    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.357980    4.892709   17.048623    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947689    2.468409   16.917581    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550702    4.920876    9.986258    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939162    7.371238   10.009892    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374908    4.910197   10.012386    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.781343    7.362176    9.853379    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.181866    8.213671   12.303402    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.767466    5.722086   12.321202    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363550    8.188702   12.305490    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972870    5.732106   12.322164    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367381    6.552069   14.621189    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774682    9.021090   14.651482    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197612    6.564028   14.655793    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632495    9.023102   14.660488    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387364    0.004682   16.941136    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.667995    7.357830   16.945897    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.566461    0.023441   17.062327    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.802855    7.356611   17.057109    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379984    0.000717    9.956249    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809326    2.468808    9.979466    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883144   -0.004440    9.997909    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281314    2.452039   10.014616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709463    3.244533   12.306644    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303116    0.816204   12.337349    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204155    3.268949   12.307003    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.807278    0.841683   12.307159    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217310    1.622574   14.643741    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637614    4.082834   14.649520    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710899    1.622738   14.624810    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140142    4.084754   14.629449    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517485    4.913345   16.922780    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123668    2.490855   16.928721    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717887    4.911141   16.968478    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289220    2.471785   16.969582    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204328    4.883055    9.963472    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649421    7.374359    9.935132    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710222    4.891442    9.957506    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140550    7.378206    9.965129    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.576178    8.193034   12.325958    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.147757    5.714431   12.304393    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.060906    8.209068   12.300751    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.613129    5.714446   12.277405    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067116    6.560348   14.658405    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486264    9.006597   14.657690    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548510    6.554165   14.626266    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953420    9.009458   14.635851    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.690940    0.025395   17.061745    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.932488    7.357374   16.928787    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842841    0.000961   17.068924    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122767    7.346615   16.950972    ( 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 18:34:47  -185.842787  -3.04
iter:   2 18:37:38  -185.727421  -3.25  -2.63
iter:   3 18:40:27  -185.638919c -4.12  -2.90
iter:   4 18:43:20  -185.636275c -4.91  -3.25
iter:   5 18:46:13  -185.643791c -5.01  -3.33
iter:   6 18:49:06  -185.632480c -5.04  -3.19
iter:   7 18:51:58  -185.631850c -5.42  -3.57
iter:   8 18:54:39  -185.631619c -5.88  -3.69
iter:   9 18:57:34  -185.631404c -5.97  -3.77
iter:  10 19:00:26  -185.631348c -6.02  -3.88
iter:  11 19:03:15  -185.631836c -6.19  -3.99
iter:  12 19:06:05  -185.631303c -6.55  -3.91
iter:  13 19:08:53  -185.631262c -7.02  -4.05c
iter:  14 19:11:42  -185.631199c -6.95  -4.19c
iter:  15 19:14:35  -185.631154c -6.91  -4.29c
iter:  16 19:17:29  -185.631113c -7.32  -4.41c
iter:  17 19:20:24  -185.631121c -7.47c -4.48c

Converged after 17 iterations.

Dipole moment: (-30.856030, -4.039001, -0.015338) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -339.417489
Potential:      +62.134041
External:        +0.000000
XC:             +97.957000
Entropy (-ST):   -3.531570
Local:           -4.538889
--------------------------
Free energy:   -187.396906
Extrapolated:  -185.631121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47473    1.49745
  0   478     -0.44914    1.39519
  0   479     -0.43758    1.34534
  0   480     -0.41392    1.23722

  1   477     -0.39228    1.13286
  1   478     -0.38335    1.08878
  1   479     -0.36283    0.98641
  1   480     -0.35634    0.95399


Fermi level: -0.36555

No gap

Forces in eV/Ang:
  0 Pd    0.01330   -0.01526    0.00194
  1 Pd    0.00332   -0.00793   -0.01439
  2 Pd   -0.00093   -0.01247   -0.01858
  3 Au   -0.00534   -0.00610   -0.00442
  4 Pd    0.02013    0.01269   -0.02408
  5 Pd   -0.00448   -0.03881   -0.04654
  6 Pd    0.00399    0.01104   -0.00169
  7 Pd   -0.01624   -0.01959    0.03947
  8 Pd    0.02261   -0.00259   -0.01894
  9 Pd    0.01356   -0.01420   -0.02193
 10 Pd   -0.00358   -0.00889   -0.03887
 11 Pd   -0.00373    0.01697   -0.02302
 12 Pd   -0.01290    0.02748   -0.00283
 13 Pd   -0.01037   -0.00563    0.02123
 14 Au    0.01730    0.00839   -0.01316
 15 Pd    0.01250   -0.01906    0.00065
 16 Pd   -0.00133   -0.00546   -0.02196
 17 Pd    0.02910    0.00642   -0.00729
 18 Pd    0.00499    0.01357   -0.02451
 19 Au    0.00651    0.01497    0.01289
 20 Au   -0.01519    0.02058    0.02555
 21 Pd    0.00336   -0.00399   -0.01268
 22 Pd   -0.00787    0.00642    0.06225
 23 Pd    0.00184    0.01405    0.01282
 24 Pd    0.01807   -0.00082   -0.00068
 25 Pd    0.03242   -0.03147   -0.00145
 26 Pd    0.01163    0.00121   -0.01107
 27 Pd   -0.00714   -0.00561   -0.01758
 28 Pd   -0.01905   -0.00236   -0.00324
 29 Pd   -0.01586    0.00889   -0.00683
 30 Au    0.01561   -0.01341   -0.00983
 31 Au    0.01946   -0.01226    0.01359
 32 Pd    0.00426   -0.01334   -0.00582
 33 Pd    0.00064   -0.00997   -0.00656
 34 Pd   -0.00054   -0.00451    0.00701
 35 Pd    0.00636    0.00481    0.01501
 36 Pd   -0.01714   -0.00897   -0.00051
 37 Pd    0.00906   -0.00961    0.02074
 38 Pd   -0.00470    0.03362    0.01101
 39 Au    0.00424   -0.02518    0.02245
 40 Pd   -0.01912    0.01320    0.01841
 41 Au   -0.02369    0.01615   -0.01348
 42 Pd   -0.00994    0.00876    0.02203
 43 Pd    0.00437    0.00303   -0.03766
 44 Pd    0.00854    0.00664   -0.00746
 45 Pd    0.00119   -0.02660    0.01702
 46 Pd   -0.01282    0.01304   -0.03561
 47 Pd   -0.01035   -0.00525    0.00635
 48 Pd    0.01879    0.01496    0.00230
 49 Pd   -0.00756    0.00094   -0.02498
 50 Pd   -0.01770    0.00455   -0.01311
 51 Pd   -0.01480    0.00953   -0.00214
 52 Pd    0.00293    0.01629    0.01051
 53 Au    0.01676   -0.00429   -0.02721
 54 Au   -0.00129    0.04878    0.01574
 55 Au   -0.03095   -0.03368    0.00163
 56 Pd   -0.01771    0.01641   -0.00033
 57 Pd   -0.03014   -0.00056    0.00781
 58 Pd   -0.02099   -0.00056   -0.01816
 59 Pd    0.02278   -0.01279    0.01059
 60 Au    0.00767   -0.01084    0.03101
 61 Pd    0.01266    0.00730    0.03924
 62 Au   -0.00122   -0.00038   -0.00082
 63 Pd   -0.00840    0.01274   -0.02567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693090    0.016556   10.026044    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110241    2.454493   10.006455    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537479    0.016145    9.975997    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962535    2.458528    9.877394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366307    3.294818   12.319968    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943223    0.854316   12.315186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552104    3.263118   12.301024    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111765    0.834952   12.329606    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538443    1.637732   14.615159    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956213    4.097660   14.610166    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370103    1.641287   14.625865    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775084    4.098073   14.629952    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226957    4.898095   16.966108    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793064    2.456019   16.924945    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.360273    4.894211   17.050658    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948863    2.466192   16.915900    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550980    4.919716    9.981502    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943374    7.371721   10.008403    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375506    4.911919   10.008529    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.782815    7.364269    9.849119    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.179302    8.215529   12.304048    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.768164    5.723262   12.317703    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363935    8.188455   12.313468    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973681    5.734735   12.324133    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371048    6.552193   14.623501    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778888    9.015942   14.656488    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198578    6.564992   14.655223    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629929    9.022683   14.659041    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384946    0.004343   16.940641    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.666015    7.358956   16.945050    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.568223    0.021035   17.065773    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.805613    7.355347   17.063771    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380796   -0.000789    9.953569    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809115    2.467061    9.977312    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883208   -0.004914    9.999163    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281844    2.452617   10.017249    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706945    3.243058   12.306427    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303997    0.814933   12.342084    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202329    3.273234   12.308938    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.808380    0.838882   12.309429    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214844    1.623217   14.648140    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634318    4.086022   14.647900    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709280    1.623066   14.630200    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140365    4.084702   14.622598    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518613    4.914456   16.920453    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123408    2.487042   16.930228    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715816    4.912495   16.963914    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288057    2.470978   16.971633    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206703    4.885039    9.961290    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648492    7.374346    9.929561    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708231    4.891775    9.953841    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.138313    7.379526    9.964319    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.576214    8.195433   12.327772    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.147938    5.715595   12.298180    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.059530    8.214577   12.301287    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.609022    5.712082   12.275629    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064117    6.562329   14.656562    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482782    9.006766   14.660600    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545304    6.554302   14.622238    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957380    9.008272   14.641325    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692326    0.023731   17.071554    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934520    7.358768   16.933741    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842872    0.000626   17.074695    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122185    7.348116   16.947766    ( 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 19:24:39  -185.848066  -3.19
iter:   2 19:27:39  -187.306955  -2.96  -2.66
iter:   3 19:30:32  -185.716338  -3.31  -2.21
iter:   4 19:33:25  -185.641892  -4.34  -2.92
iter:   5 19:36:18  -185.639233c -5.01  -3.38
iter:   6 19:39:37  -185.638424c -5.40  -3.48
iter:   7 19:42:34  -185.637625c -5.53  -3.55
iter:   8 19:45:34  -185.637157c -5.59  -3.69
iter:   9 19:48:35  -185.636926c -6.22  -3.84
iter:  10 19:51:37  -185.637486c -6.32  -3.92
iter:  11 19:54:37  -185.636856c -6.22  -3.83
iter:  12 19:57:37  -185.636730c -6.51  -3.98
iter:  13 20:00:38  -185.636661c -6.67  -4.18c
iter:  14 20:03:33  -185.636663c -7.09  -4.23c
iter:  15 20:06:06  -185.636593c -7.25  -4.30c
iter:  16 20:08:56  -185.636655c -7.25  -4.35c
iter:  17 20:11:27  -185.636558c -7.20  -4.34c
iter:  18 20:13:52  -185.636551c -7.34  -4.49c
iter:  19 20:16:37  -185.636530c -7.66c -4.64c

Converged after 19 iterations.

Dipole moment: (-30.174466, -3.755235, -0.016107) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.140907
Potential:      +62.673497
External:        +0.000000
XC:             +98.142382
Entropy (-ST):   -3.530001
Local:           -4.546501
--------------------------
Free energy:   -187.401530
Extrapolated:  -185.636530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47485    1.49621
  0   478     -0.45011    1.39742
  0   479     -0.43790    1.34476
  0   480     -0.41457    1.23818

  1   477     -0.39246    1.13155
  1   478     -0.38348    1.08716
  1   479     -0.36292    0.98463
  1   480     -0.35671    0.95361


Fermi level: -0.36600

No gap

Forces in eV/Ang:
  0 Pd    0.00686   -0.00387    0.01900
  1 Pd   -0.00003   -0.01259    0.00549
  2 Pd   -0.00389   -0.00498   -0.01240
  3 Au    0.00095   -0.00287    0.00260
  4 Pd    0.00701   -0.00371   -0.01943
  5 Pd   -0.00916    0.00512   -0.02290
  6 Pd   -0.00252   -0.00108   -0.00220
  7 Pd   -0.00953    0.01049    0.01305
  8 Pd    0.00633    0.00943   -0.01418
  9 Pd    0.00092   -0.00802   -0.00847
 10 Pd   -0.00531    0.00703   -0.01468
 11 Pd   -0.00369   -0.00904   -0.00675
 12 Pd   -0.00014    0.00286   -0.00641
 13 Pd   -0.01091    0.00035    0.00570
 14 Au   -0.00146   -0.00315   -0.02340
 15 Pd    0.00943   -0.00528   -0.00841
 16 Pd   -0.00004    0.00521   -0.00916
 17 Pd    0.00918    0.00324    0.01380
 18 Pd    0.00412    0.00939   -0.02051
 19 Au    0.00583    0.00357    0.02385
 20 Au    0.00985   -0.00571    0.00478
 21 Pd   -0.01307    0.00354   -0.00437
 22 Pd   -0.01976    0.00531    0.03672
 23 Pd    0.00086    0.00376   -0.01016
 24 Pd   -0.00928   -0.00301    0.00504
 25 Pd    0.00886    0.00323    0.00512
 26 Pd    0.00471   -0.00201   -0.01230
 27 Pd    0.00232    0.00263   -0.01249
 28 Pd   -0.00598    0.00265   -0.00296
 29 Pd   -0.00461    0.00443    0.00132
 30 Au    0.00019   -0.00103   -0.01192
 31 Au    0.00463   -0.00069    0.01443
 32 Pd    0.00345   -0.00528   -0.00817
 33 Pd    0.00591   -0.00509    0.00997
 34 Pd    0.00406   -0.00183    0.01429
 35 Pd    0.00057   -0.00430    0.01919
 36 Pd    0.00743   -0.00942   -0.00348
 37 Pd   -0.00301    0.00262    0.01605
 38 Pd   -0.01541   -0.02230   -0.00859
 39 Au    0.01797    0.02209   -0.00082
 40 Pd   -0.01037    0.01480    0.00714
 41 Au   -0.00574   -0.01829    0.02043
 42 Pd    0.00214    0.00842    0.02070
 43 Pd    0.00263   -0.00929    0.00230
 44 Pd    0.00139   -0.00349   -0.02657
 45 Pd    0.00677   -0.00252   -0.00319
 46 Pd    0.00092   -0.00138   -0.04519
 47 Pd   -0.00795    0.00652   -0.00485
 48 Pd    0.00068    0.00637   -0.00449
 49 Pd   -0.00257    0.00171    0.01015
 50 Pd   -0.00634    0.00682    0.00108
 51 Pd   -0.00248    0.00219    0.00697
 52 Pd    0.00886    0.00065    0.00410
 53 Au   -0.00660    0.00041   -0.02350
 54 Au   -0.01327   -0.02427   -0.00571
 55 Au    0.01839    0.02571   -0.01381
 56 Pd   -0.00572    0.00631   -0.01264
 57 Pd   -0.00062    0.00275    0.00578
 58 Pd    0.00706    0.00473    0.01468
 59 Pd   -0.00386   -0.01142    0.01097
 60 Au    0.00664   -0.00773    0.01931
 61 Pd    0.00273   -0.00363    0.02246
 62 Au   -0.00034   -0.00086   -0.01196
 63 Pd   -0.00255    0.00390   -0.01984

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.283    64.283   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    302.840   302.840   1.2% |
Hamiltonian:                                33.709     0.192   0.0% |
 Atomic:                                     5.283     3.374   0.0% |
  XC Correction:                             1.909     1.909   0.0% |
 Calculate atomic Hamiltonians:             21.118    21.118   0.1% |
 Communicate:                                0.055     0.055   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 6.974     6.974   0.0% |
LCAO initialization:                       280.106     0.408   0.0% |
 LCAO eigensolver:                          11.887     0.006   0.0% |
  Calculate projections:                     0.188     0.188   0.0% |
  DenseAtomicCorrection:                     0.175     0.175   0.0% |
  Distribute overlap matrix:                 0.033     0.033   0.0% |
  Orbital Layouts:                           2.895     2.895   0.0% |
  Potential matrix:                          8.438     8.438   0.0% |
  Sum over cells:                            0.151     0.151   0.0% |
 LCAO to grid:                             265.377   265.377   1.0% |
 Set positions (LCAO WFS):                   2.434     0.595   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.387     1.387   0.0% |
  ST tci:                                    0.363     0.363   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.779     0.779   0.0% |
Redistribute:                                0.100     0.100   0.0% |
SCF-cycle:                               24909.087   456.947   1.8% ||
 Davidson:                               21931.139  4063.667  15.8% |-----|
  Apply H:                                1927.673  1889.601   7.4% |--|
   HMM T:                                   38.072    38.072   0.1% |
  Subspace diag:                          3498.557     0.063   0.0% |
   calc_h_matrix:                         2509.765   631.323   2.5% ||
    Apply H:                              1878.442  1838.181   7.2% |--|
     HMM T:                                 40.261    40.261   0.2% |
   diagonalize:                             90.022    90.022   0.4% |
   rotate_psi:                             898.707   898.707   3.5% ||
  calc. matrices:                         7691.510  3884.948  15.1% |-----|
   Apply H:                               3806.562  3730.231  14.5% |-----|
    HMM T:                                  76.330    76.330   0.3% |
  diagonalize:                            3143.566  3143.566  12.2% |----|
  rotate_psi:                             1606.166  1606.166   6.3% |--|
 Density:                                 1613.021     0.013   0.0% |
  Atomic density matrices:                   4.293     4.293   0.0% |
  Mix:                                     642.282   642.282   2.5% ||
  Multipole moments:                         0.207     0.207   0.0% |
  Pseudo density:                          966.227   966.216   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              832.083     4.496   0.0% |
  Atomic:                                  159.530   115.187   0.4% |
   XC Correction:                           44.343    44.343   0.2% |
  Calculate atomic Hamiltonians:           504.343   504.343   2.0% ||
  Communicate:                               1.592     1.592   0.0% |
  Poisson:                                   2.014     2.014   0.0% |
  XC 3D grid:                              160.108   160.108   0.6% |
 Orthonormalize:                            75.896     0.004   0.0% |
  calc_s_matrix:                            13.124    13.124   0.1% |
  inverse-cholesky:                          1.424     1.424   0.0% |
  projections:                              42.721    42.721   0.2% |
  rotate_psi_s:                             18.624    18.624   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      97.966    97.966   0.4% |
-------------------------------------------------------------------
Total:                                             25688.871 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:17:34 2023
