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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 14:51:42 2023
Arch:   x86_64
Pid:    68744
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: 252.33 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Au     Pd               
                 Pd     Pd    APd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Au    PAu    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PAu    Pd               
           Pd    APd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     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 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 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 Au     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 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 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 Au     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 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 Au    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 Au     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 Au     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 Pd    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 Au     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 Au     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 Au     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 14:58:52  -240.552135
iter:   2 15:01:28  -225.080238  -1.30  -1.20
iter:   3 15:04:00  -241.204084  -1.33  -1.26
iter:   4 15:06:35  -211.055199  -1.24  -1.23
iter:   5 15:09:09  -200.247209  -0.79  -1.37
iter:   6 15:11:41  -193.224236  -1.78  -1.69
iter:   7 15:14:17  -189.134438  -2.15  -1.77
iter:   8 15:16:52  -186.965298  -2.15  -1.85
iter:   9 15:19:25  -188.214318  -2.38  -1.96
iter:  10 15:22:00  -186.200588  -2.48  -1.98
iter:  11 15:24:36  -185.899264  -3.17  -2.10
iter:  12 15:27:10  -185.774280c -3.01  -2.15
iter:  13 15:29:45  -185.507333c -2.91  -2.25
iter:  14 15:32:20  -185.428959c -3.25  -2.37
iter:  15 15:34:56  -185.463601c -3.62  -2.52
iter:  16 15:37:30  -185.433634c -3.60  -2.57
iter:  17 15:40:05  -185.359577c -3.81  -2.61
iter:  18 15:42:37  -185.315560c -3.86  -2.79
iter:  19 15:45:08  -185.307693c -4.62  -3.00
iter:  20 15:47:39  -185.302064c -4.78  -3.10
iter:  21 15:50:10  -185.305489c -4.85  -3.20
iter:  22 15:52:42  -185.303864c -4.95  -3.26
iter:  23 15:55:15  -185.299522c -5.23  -3.21
iter:  24 15:57:48  -185.298781c -5.53  -3.40
iter:  25 16:00:22  -185.299740c -5.50  -3.47
iter:  26 16:02:55  -185.298810c -5.73  -3.54
iter:  27 16:05:27  -185.299760c -5.96  -3.60
iter:  28 16:07:59  -185.298947c -6.29  -3.64
iter:  29 16:10:31  -185.299471c -6.52  -3.62
iter:  30 16:13:03  -185.299398c -6.35  -3.69
iter:  31 16:15:36  -185.299792c -6.14  -3.78
iter:  32 16:18:08  -185.299445c -6.53  -3.91
iter:  33 16:20:41  -185.299659c -6.60  -3.96
iter:  34 16:23:14  -185.299120c -6.49  -4.10c
iter:  35 16:25:47  -185.299766c -6.61  -3.96
iter:  36 16:28:19  -185.299399c -7.04  -4.13c
iter:  37 16:30:52  -185.299341c -7.43c -4.32c

Converged after 37 iterations.

Dipole moment: (-32.066009, 0.968490, -0.008350) |e|*Ang

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

Kinetic:       -312.710305
Potential:      +39.008078
External:        +0.000000
XC:             +94.637125
Entropy (-ST):   -3.575225
Local:           -4.446627
--------------------------
Free energy:   -187.086954
Extrapolated:  -185.299341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44892    1.46593
  0   478     -0.43995    1.43012
  0   479     -0.43078    1.39199
  0   480     -0.41837    1.33825

  1   477     -0.36604    1.09022
  1   478     -0.36160    1.06819
  1   479     -0.35045    1.01254
  1   480     -0.34429    0.98175


Fermi level: -0.34794

No gap

Forces in eV/Ang:
  0 Pd   -0.01542   -0.00263    0.12173
  1 Pd    0.09343   -0.12571    0.09001
  2 Pd    0.02040    0.00156    0.13269
  3 Pd   -0.07338   -0.12633    0.09615
  4 Pd   -0.14669   -0.12306    0.20390
  5 Pd    0.08537   -0.05133   -0.08465
  6 Pd    0.01682    0.06876   -0.07835
  7 Pd    0.01788   -0.08390   -0.28363
  8 Au    0.26015    0.19858   -0.24768
  9 Pd    0.08917    0.12634   -0.10479
 10 Pd    0.14129    0.02860   -0.07492
 11 Pd   -0.25511    0.01478    0.07108
 12 Pd   -0.03161   -0.06109    0.00193
 13 Pd   -0.09096    0.08143   -0.10814
 14 Pd   -0.01031   -0.20663   -0.09992
 15 Pd    0.14402    0.15148    0.00673
 16 Pd    0.00328    0.01184    0.05277
 17 Pd   -0.07469    0.11953    0.09412
 18 Au   -0.02029    0.00647   -0.43243
 19 Pd    0.08992    0.11023    0.09540
 20 Pd    0.01172   -0.03936    0.02817
 21 Pd    0.01933    0.23469    0.17518
 22 Pd    0.07430   -0.03407   -0.11019
 23 Pd   -0.10715    0.03718    0.17699
 24 Pd    0.07458   -0.32411   -0.38569
 25 Pd    0.19475   -0.28475   -0.53093
 26 Pd    0.01497    0.05987   -0.18745
 27 Pd    0.19069   -0.19285   -0.27245
 28 Pd   -0.04798    0.10742   -0.04147
 29 Pd    0.06644   -0.08010   -0.03352
 30 Au    0.30676    0.02617    0.63592
 31 Au    0.22238   -0.34812    0.48499
 32 Pd    0.01669   -0.00798    0.10915
 33 Pd   -0.01882   -0.16585   -0.04073
 34 Pd   -0.02001   -0.03514    0.09715
 35 Pd    0.00870   -0.14619   -0.04136
 36 Pd    0.23168   -0.06157   -0.13044
 37 Pd    0.01842   -0.13551   -0.27046
 38 Au   -0.11988   -0.08347   -0.18830
 39 Pd   -0.11473   -0.13907    0.03063
 40 Pd   -0.37758    0.03631   -0.07719
 41 Au   -0.01826    0.27055    0.20397
 42 Au    0.02192    0.20160   -0.22882
 43 Pd    0.18704    0.28172   -0.09020
 44 Pd   -0.00321   -0.19530   -0.06689
 45 Pd    0.01472    0.30766    0.21565
 46 Pd    0.03460   -0.04092    0.02924
 47 Pd   -0.08695    0.17215    0.21063
 48 Pd    0.01012    0.09815   -0.07938
 49 Pd   -0.06681    0.13019    0.07144
 50 Au    0.00807    0.01919   -0.42841
 51 Pd    0.05142    0.12672    0.08417
 52 Pd   -0.07930   -0.04054   -0.08892
 53 Pd    0.12140    0.07467    0.16525
 54 Pd   -0.00562    0.01933    0.04467
 55 Pd   -0.01811    0.31662    0.02045
 56 Pd   -0.00730    0.09682   -0.22240
 57 Pd   -0.32517    0.09084   -0.39776
 58 Pd   -0.07689   -0.32329   -0.36343
 59 Au   -0.11390   -0.18157   -0.75121
 60 Au    0.11410    0.28539    0.88986
 61 Au   -0.00607   -0.50460    0.68712
 62 Au   -0.34141    0.42326    0.68241
 63 Au   -0.31430   -0.18972    0.47067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700730   -0.000263   10.012173    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130379    2.444802   10.009001    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541840    0.000156   10.013269    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951227    2.444739   10.009615    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362660    3.264190   12.337222    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967102    0.813991   12.308368    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541482    3.283372   12.308997    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122824    0.810734   12.288469    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.565815    1.658106   14.608897    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967482    4.108254   14.623186    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391458    1.641108   14.626173    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770583    4.097098   14.640773    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211698    4.908635   16.950691    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786998    2.465515   16.939684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376298    4.894081   16.940506    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972967    2.472520   16.951171    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540129    4.915928   10.005277    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951096    7.384069   10.009412    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375301    4.915391    9.956757    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805085    7.383139   10.009540    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216030    8.187304   12.319649    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798027    5.757338   12.334351    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384760    8.187834   12.305814    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947850    5.737586   12.334532    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384787    6.520581   14.595096    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815569    8.981889   14.580572    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216355    6.558979   14.614921    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652691    8.991079   14.606420    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372531    0.010742   16.946351    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640267    7.364106   16.947146    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.570477    0.002617   17.014090    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.818332    7.337304   16.998996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378999   -0.000798   10.010915    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794212    2.440787    9.995927    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862742   -0.003514   10.009715    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284378    2.442754    9.995864    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725440    3.270339   12.303789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285350    0.805573   12.289787    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.202870    3.268149   12.298002    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784621    0.805217   12.319895    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.177101    1.641879   14.625946    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631796    4.122675   14.654062    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704464    1.658408   14.610783    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139740    4.123792   14.624645    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539479    4.895214   16.943809    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122508    2.488138   16.972063    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705732    4.910653   16.953422    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274813    2.474587   16.971561    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215870    4.924559    9.992062    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626942    7.385135   10.007144    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703079    4.916663    9.957159    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126178    7.384788   10.008417    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531870    8.187186   12.307940    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133176    5.741335   12.333358    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051825    8.193173   12.321299    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631811    5.765530   12.318878    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051657    6.562674   14.611425    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.438634    9.019448   14.593889    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532112    6.520663   14.597322    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947175    8.992207   14.558544    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713682    0.028539   17.039484    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.957958    7.321656   17.019209    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.830602    0.042326   17.018739    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.089606    7.353144   16.997564    ( 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 16:34:36  -206.961685  -1.25
iter:   2 16:38:19  -257.303733  -1.04  -1.67
iter:   3 16:40:51  -192.138853  -1.73  -1.42
iter:   4 16:43:25  -186.986219  -2.11  -2.00
iter:   5 16:46:01  -186.404930  -2.77  -2.27
iter:   6 16:48:36  -186.228691  -2.91  -2.32
iter:   7 16:51:11  -185.936502c -3.41  -2.37
iter:   8 16:53:48  -185.763094c -3.34  -2.50
iter:   9 16:56:26  -185.724269c -3.79  -2.74
iter:  10 16:59:00  -185.714448c -4.14  -2.86
iter:  11 17:01:35  -185.701803c -4.58  -2.95
iter:  12 17:04:11  -185.702586c -4.77  -3.04
iter:  13 17:06:45  -185.696238c -4.55  -3.08
iter:  14 17:09:20  -185.699587c -4.88  -3.16
iter:  15 17:11:54  -185.694975c -4.90  -3.24
iter:  16 17:14:29  -185.694289c -5.20  -3.33
iter:  17 17:17:04  -185.692487c -5.40  -3.49
iter:  18 17:19:39  -185.692395c -5.49  -3.54
iter:  19 17:22:11  -185.691618c -5.90  -3.65
iter:  20 17:24:42  -185.692289c -5.80  -3.68
iter:  21 17:27:11  -185.691244c -6.16  -3.78
iter:  22 17:29:46  -185.692009c -5.95  -3.87
iter:  23 17:32:20  -185.691430c -6.52  -3.99
iter:  24 17:34:55  -185.691596c -6.70  -4.09c
iter:  25 17:37:30  -185.691388c -6.90  -4.11c
iter:  26 17:40:11  -185.691660c -7.04  -4.18c
iter:  27 17:42:52  -185.691311c -7.06  -4.18c
iter:  28 17:45:31  -185.691637c -7.12  -4.24c
iter:  29 17:48:14  -185.691461c -7.27  -4.33c
iter:  30 17:50:54  -185.691648c -7.33  -4.38c
iter:  31 17:53:35  -185.691563c -7.52c -4.48c

Converged after 31 iterations.

Dipole moment: (-32.369778, -5.011450, -0.031316) |e|*Ang

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

Kinetic:       -330.268397
Potential:      +53.894202
External:        +0.000000
XC:             +96.899481
Entropy (-ST):   -3.596214
Local:           -4.418742
--------------------------
Free energy:   -187.489670
Extrapolated:  -185.691563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45606    1.46613
  0   478     -0.44469    1.42045
  0   479     -0.43144    1.36446
  0   480     -0.42222    1.32381

  1   477     -0.37471    1.09804
  1   478     -0.37018    1.07554
  1   479     -0.36022    1.02591
  1   480     -0.35320    0.99080


Fermi level: -0.35504

No gap

Forces in eV/Ang:
  0 Pd   -0.00134   -0.02569   -0.02447
  1 Pd    0.04418   -0.04482   -0.00669
  2 Pd    0.03436   -0.01910    0.03493
  3 Pd   -0.00258   -0.04677    0.06139
  4 Pd   -0.04585    0.03896   -0.03646
  5 Pd    0.01720   -0.05243   -0.02931
  6 Pd    0.02114    0.04445   -0.07596
  7 Pd    0.05756   -0.03064   -0.06364
  8 Au    0.02973   -0.07485    0.07639
  9 Pd    0.02465    0.00997   -0.02910
 10 Pd   -0.03398   -0.00045   -0.00794
 11 Pd    0.00351    0.00671   -0.04327
 12 Pd   -0.02663   -0.05165    0.01594
 13 Pd   -0.06746    0.10370   -0.02357
 14 Pd    0.00149   -0.09663   -0.04174
 15 Pd    0.03585    0.05437   -0.03756
 16 Pd    0.00107    0.02651    0.07091
 17 Pd   -0.01126    0.03066    0.07239
 18 Au    0.00418   -0.00628   -0.10802
 19 Pd    0.02865    0.04245    0.05370
 20 Pd    0.06537    0.03286   -0.07701
 21 Pd   -0.01679   -0.03986   -0.09858
 22 Pd    0.04364   -0.07333   -0.19702
 23 Pd    0.04603   -0.02980   -0.14571
 24 Pd   -0.01265    0.01994    0.09469
 25 Pd    0.02655    0.00757    0.12220
 26 Pd   -0.02073    0.01861    0.05048
 27 Pd   -0.04728    0.02076    0.00020
 28 Pd   -0.02124    0.03140   -0.09708
 29 Pd    0.00358   -0.04969   -0.09150
 30 Au    0.02123    0.03165    0.14278
 31 Au   -0.01716    0.01140    0.13277
 32 Pd    0.00972   -0.01730    0.04165
 33 Pd   -0.05974   -0.08037   -0.00875
 34 Pd   -0.03878   -0.01007    0.01134
 35 Pd    0.02310   -0.04499   -0.04929
 36 Pd    0.00945    0.11821   -0.09934
 37 Pd   -0.02532    0.03621   -0.13006
 38 Au    0.02704    0.06942   -0.00754
 39 Pd   -0.03314   -0.03683   -0.06167
 40 Pd   -0.00233   -0.02051    0.00157
 41 Au   -0.05009    0.02230   -0.08088
 42 Au   -0.00775   -0.08691    0.11489
 43 Pd    0.01936    0.04677   -0.03104
 44 Pd   -0.00602   -0.09310   -0.05268
 45 Pd    0.03871    0.08975    0.00066
 46 Pd    0.02149   -0.02938    0.02300
 47 Pd   -0.02379    0.05426    0.05184
 48 Pd   -0.00640    0.05502    0.00766
 49 Pd   -0.00164    0.08366    0.04320
 50 Au    0.00686    0.02971   -0.16044
 51 Pd   -0.01705    0.03669    0.07054
 52 Pd   -0.11172   -0.05940   -0.15287
 53 Pd   -0.07703   -0.00222   -0.13563
 54 Pd   -0.00607   -0.02678   -0.11842
 55 Pd    0.05705   -0.01107   -0.10070
 56 Pd    0.06133    0.05821   -0.01377
 57 Pd    0.02342   -0.05545    0.08797
 58 Pd   -0.01244    0.08261    0.15344
 59 Au   -0.02945   -0.05122    0.34806
 60 Au   -0.02770   -0.05030    0.16514
 61 Au   -0.03313    0.06337    0.10690
 62 Au    0.04310   -0.08491    0.14941
 63 Au    0.03542    0.02226    0.11069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700426   -0.002939   10.010959    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135936    2.438832   10.009279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545600   -0.001796   10.018294    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950172    2.438561   10.016975    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356359    3.266882   12.335656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969792    0.808037   12.304437    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543842    3.288692   12.300327    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128948    0.806675   12.278864    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.571674    1.652526   14.614109    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970981    4.110639   14.619061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389474    1.641368   14.624550    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768203    4.097948   14.637078    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208614    4.902655   16.952354    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779068    2.477077   16.936093    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376341    4.881903   16.935130    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978209    2.479750   16.947373    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540274    4.918787   10.013152    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949133    7.388513   10.017883    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375514    4.914813    9.940979    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809004    7.388698   10.016099    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222893    8.190267   12.312016    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796504    5.755752   12.326074    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390056    8.179911   12.284326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951442    5.734915   12.321417    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384285    6.519153   14.600710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.820398    8.979610   14.587461    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214379    6.561540   14.618109    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649867    8.991146   14.603513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369827    0.015132   16.935901    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641349    7.358125   16.937356    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.575961    0.006159   17.035637    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.818953    7.334738   17.017891    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380179   -0.002667   10.016380    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787853    2.430722    9.994587    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858530   -0.004929   10.011928    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286852    2.436546    9.990340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.728903    3.281860   12.292150    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282938    0.807848   12.273477    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.204369    3.274406   12.295202    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779973    0.799927   12.313868    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.172803    1.640156   14.625278    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.626438    4.127879   14.647918    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.703901    1.651617   14.620165    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143744    4.131639   14.620476    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538824    4.883522   16.937661    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126656    2.500693   16.974447    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708318    4.907185   16.956107    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271427    2.482028   16.979166    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215319    4.931284    9.991999    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626055    7.395156   10.012364    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703873    4.919931    9.936021    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124974    7.389930   10.016591    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.519505    8.180629   12.291231    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126542    5.741909   12.321155    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051139    8.190621   12.309575    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637495    5.767791   12.308720    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057899    6.569714   14.607616    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.437554    9.014710   14.598680    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530004    6.525702   14.609230    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942916    8.984977   14.586342    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.712053    0.026423   17.066064    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.954479    7.322764   17.037610    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.831376    0.038124   17.041469    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.089879    7.353400   17.014029    ( 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 17:57:26  -189.619341  -2.24
iter:   2 18:00:07  -210.296208  -1.66  -2.03
iter:   3 18:02:46  -187.419218  -2.22  -1.68
iter:   4 18:05:24  -185.917473  -2.80  -2.31
iter:   5 18:08:02  -185.798103  -3.58  -2.78
iter:   6 18:10:42  -185.771721c -3.88  -2.94
iter:   7 18:13:14  -185.756414c -4.54  -2.98
iter:   8 18:15:37  -185.752408c -4.56  -3.15
iter:   9 18:18:12  -185.744326c -4.73  -3.20
iter:  10 18:20:46  -185.744924c -5.20  -3.43
iter:  11 18:23:19  -185.743054c -5.61  -3.46
iter:  12 18:25:49  -185.743740c -5.86  -3.58
iter:  13 18:28:28  -185.742217c -5.38  -3.60
iter:  14 18:31:05  -185.743115c -5.97  -3.67
iter:  15 18:33:41  -185.742112c -6.06  -3.81
iter:  16 18:36:18  -185.741983c -6.47  -3.78
iter:  17 18:38:55  -185.741805c -6.33  -3.94
iter:  18 18:41:28  -185.741913c -6.45  -3.90
iter:  19 18:43:57  -185.741760c -6.57  -4.16c
iter:  20 18:46:31  -185.742197c -6.46  -4.30c
iter:  21 18:49:06  -185.741847c -7.20  -4.34c
iter:  22 18:51:41  -185.741983c -7.50c -4.49c

Converged after 22 iterations.

Dipole moment: (-32.189330, -5.200569, -0.036165) |e|*Ang

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

Kinetic:       -332.345157
Potential:      +55.483711
External:        +0.000000
XC:             +97.428338
Entropy (-ST):   -3.600593
Local:           -4.508580
--------------------------
Free energy:   -187.542280
Extrapolated:  -185.741983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45977    1.46613
  0   478     -0.44717    1.41541
  0   479     -0.43391    1.35907
  0   480     -0.42561    1.32238

  1   477     -0.37979    1.10485
  1   478     -0.37392    1.07574
  1   479     -0.36602    1.03633
  1   480     -0.35704    0.99146


Fermi level: -0.35875

No gap

Forces in eV/Ang:
  0 Pd    0.00551   -0.00626   -0.07965
  1 Pd    0.01341   -0.01072   -0.04088
  2 Pd    0.02114   -0.00243   -0.04947
  3 Pd    0.01054   -0.01439    0.00789
  4 Pd    0.01606    0.01988   -0.06128
  5 Pd   -0.00280    0.00237    0.03244
  6 Pd   -0.00550   -0.02064    0.02484
  7 Pd   -0.00401    0.01563    0.07177
  8 Au   -0.05295   -0.02953    0.02707
  9 Pd   -0.02617    0.00745   -0.06223
 10 Pd   -0.01085   -0.00700   -0.04724
 11 Pd    0.03724    0.00816   -0.07974
 12 Pd   -0.00779   -0.01622    0.01288
 13 Pd    0.00361   -0.00193   -0.00109
 14 Pd   -0.01416    0.02493    0.00237
 15 Pd   -0.00739   -0.00194   -0.00103
 16 Pd   -0.00007    0.01718   -0.00680
 17 Pd   -0.00061   -0.00411   -0.02790
 18 Au    0.01420   -0.01396   -0.08584
 19 Pd    0.02096    0.00259   -0.03656
 20 Pd    0.01726   -0.00583    0.02665
 21 Pd   -0.00235   -0.03738   -0.04553
 22 Pd   -0.04621    0.02372    0.07695
 23 Pd    0.02218    0.01017   -0.03060
 24 Pd   -0.01981    0.07060    0.06368
 25 Pd   -0.04557    0.02786    0.11124
 26 Pd   -0.02801    0.00071    0.00654
 27 Pd   -0.04046    0.02068    0.00606
 28 Pd    0.01178    0.01236   -0.05579
 29 Pd   -0.00415   -0.02726   -0.05717
 30 Au   -0.03094    0.02331    0.08611
 31 Au   -0.03243    0.02090    0.08316
 32 Pd   -0.00140   -0.00766   -0.04188
 33 Pd   -0.02302   -0.01194    0.00275
 34 Pd   -0.01967    0.00777   -0.06100
 35 Pd    0.00552    0.01096   -0.05360
 36 Pd   -0.00938    0.02538   -0.01398
 37 Pd    0.01349   -0.02967    0.08378
 38 Au    0.00394    0.00980   -0.02584
 39 Pd    0.00804    0.01875    0.01598
 40 Pd    0.05149   -0.04773    0.00921
 41 Au    0.02580   -0.02363   -0.05632
 42 Au   -0.00932   -0.04658    0.02597
 43 Pd   -0.03183   -0.04139   -0.06681
 44 Pd    0.01870   -0.00065   -0.01173
 45 Pd    0.00666   -0.01989   -0.01923
 46 Pd   -0.00697   -0.00719   -0.00946
 47 Pd   -0.00964   -0.00224    0.00216
 48 Pd   -0.00077    0.01338   -0.01334
 49 Pd    0.01139    0.02498   -0.04200
 50 Au   -0.00905    0.00842   -0.14032
 51 Pd   -0.03182   -0.00676   -0.05041
 52 Pd    0.03491    0.00182    0.09319
 53 Pd   -0.02868   -0.00910   -0.05123
 54 Pd   -0.01039   -0.00582   -0.00490
 55 Pd    0.01835   -0.02678   -0.05441
 56 Pd    0.02970    0.00903   -0.00309
 57 Pd    0.05379   -0.02095    0.05969
 58 Pd    0.02126    0.06267    0.05895
 59 Au    0.01860    0.00244    0.07661
 60 Au    0.01198   -0.00582    0.10516
 61 Au    0.00331    0.00265    0.09226
 62 Au    0.01448   -0.00256    0.09349
 63 Au    0.02136    0.00786    0.08191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700955   -0.004688   10.001006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139874    2.434985   10.004575    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549636   -0.002797   10.014363    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950885    2.434183   10.020887    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355649    3.269961   12.328089    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970664    0.806032   12.306793    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544061    3.288254   12.300049    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130714    0.806903   12.283467    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.567982    1.647428   14.618626    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969260    4.112789   14.609558    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387823    1.640678   14.617893    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771219    4.099309   14.626071    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206444    4.898310   16.954556    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776390    2.481247   16.934348    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374572    4.879998   16.933194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979603    2.482559   16.945894    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540328    4.921981   10.015304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948132    7.389955   10.017757    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377291    4.912894    9.923396    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813276    7.391345   10.014213    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227542    8.190500   12.312644    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795719    5.751228   12.317953    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386458    8.179892   12.285785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955176    5.735318   12.313405    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381866    6.526446   14.609509    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817058    8.981415   14.602193    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210239    6.562726   14.619528    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644387    8.993175   14.602426    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370171    0.018559   16.925097    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641418    7.352356   16.926642    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.574996    0.010402   17.055925    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815803    7.335393   17.036419    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380480   -0.004313   10.013480    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782652    2.425130    9.994326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854515   -0.004580   10.005450    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288454    2.435240    9.981586    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.729662    3.288984   12.285838    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283792    0.804602   12.277186    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205051    3.277637   12.290445    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778960    0.799937   12.313761    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.176539    1.633725   14.625954    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.627647    4.127614   14.639314    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702607    1.643979   14.626106    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141788    4.130159   14.610433    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540895    4.878656   16.933795    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129020    2.503651   16.973550    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708488    4.904924   16.955989    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268758    2.484935   16.982790    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215054    4.935654    9.990094    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626953    7.402245   10.009252    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703061    4.922210    9.909766    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120747    7.391316   10.013539    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.519137    8.178370   12.296487    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120945    5.741204   12.310882    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049588    8.189035   12.304866    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641768    5.766207   12.298372    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063811    6.573654   14.605214    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.442887    9.010667   14.606654    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531655    6.534350   14.619779    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.943354    8.982145   14.603692    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713279    0.025765   17.091265    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.953616    7.322031   17.057672    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.832460    0.037516   17.063234    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.091714    7.353917   17.031483    ( 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 18:55:28  -186.185903  -2.71
iter:   2 18:58:11  -187.166955  -2.82  -2.50
iter:   3 19:00:52  -186.240886  -3.06  -2.26
iter:   4 19:03:36  -185.793813  -3.99  -2.51
iter:   5 19:06:18  -185.784165c -4.66  -3.12
iter:   6 19:08:59  -185.778369c -4.65  -3.20
iter:   7 19:11:39  -185.775515c -5.15  -3.33
iter:   8 19:14:20  -185.773856c -5.28  -3.46
iter:   9 19:17:02  -185.774268c -5.76  -3.58
iter:  10 19:19:42  -185.773737c -5.55  -3.61
iter:  11 19:22:22  -185.773627c -5.86  -3.55
iter:  12 19:25:02  -185.772833c -6.12  -3.74
iter:  13 19:27:42  -185.772570c -6.23  -3.89
iter:  14 19:30:22  -185.772504c -6.48  -3.93
iter:  15 19:33:02  -185.772598c -6.69  -3.99
iter:  16 19:35:43  -185.772260c -6.75  -4.11c
iter:  17 19:38:22  -185.772733c -6.67  -4.04c
iter:  18 19:41:02  -185.772261c -6.83  -4.15c
iter:  19 19:43:43  -185.772235c -7.30  -4.30c
iter:  20 19:46:07  -185.772222c -7.31  -4.38c
iter:  21 19:48:28  -185.772329c -7.28  -4.45c
iter:  22 19:50:51  -185.772195c -7.57c -4.58c

Converged after 22 iterations.

Dipole moment: (-33.562283, -5.523275, -0.039157) |e|*Ang

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

Kinetic:       -337.331880
Potential:      +59.660156
External:        +0.000000
XC:             +98.198507
Entropy (-ST):   -3.592876
Local:           -4.502540
--------------------------
Free energy:   -187.568633
Extrapolated:  -185.772195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46290    1.46711
  0   478     -0.44881    1.41023
  0   479     -0.43763    1.36272
  0   480     -0.42923    1.32571

  1   477     -0.38200    1.10149
  1   478     -0.37520    1.06776
  1   479     -0.36952    1.03943
  1   480     -0.35916    0.98766


Fermi level: -0.36163

No gap

Forces in eV/Ang:
  0 Pd    0.00427    0.00554   -0.01988
  1 Pd   -0.00394    0.00625   -0.01852
  2 Pd   -0.00236    0.00985   -0.02522
  3 Pd    0.00330    0.00475   -0.01228
  4 Pd    0.02187    0.01078   -0.04999
  5 Pd   -0.01153    0.01274    0.02318
  6 Pd   -0.01161   -0.02711    0.01975
  7 Pd   -0.02752   -0.00263    0.03406
  8 Au   -0.02965    0.00370    0.02784
  9 Pd   -0.01534    0.00843   -0.04223
 10 Pd    0.00969    0.01600   -0.03529
 11 Pd    0.01021    0.00252   -0.03559
 12 Pd   -0.00683    0.00504   -0.02143
 13 Pd    0.01888   -0.02903   -0.02513
 14 Pd   -0.00371    0.03988   -0.01571
 15 Pd   -0.01014   -0.01638   -0.01182
 16 Pd   -0.00008   -0.00334   -0.02933
 17 Pd    0.00267   -0.00444   -0.02576
 18 Au    0.00553   -0.00290   -0.05553
 19 Pd   -0.00028   -0.00231   -0.02078
 20 Pd   -0.04457   -0.01679    0.04737
 21 Pd   -0.01454    0.02209   -0.01091
 22 Pd   -0.00631    0.03651    0.09161
 23 Pd    0.00462    0.02154    0.01718
 24 Pd   -0.00029    0.02270    0.03197
 25 Pd   -0.03063   -0.00234    0.09153
 26 Pd   -0.02565   -0.01165   -0.00916
 27 Pd   -0.01454    0.00218    0.02371
 28 Pd    0.00617   -0.00581   -0.02832
 29 Pd   -0.01227    0.00650   -0.03174
 30 Au   -0.01033   -0.00751    0.04595
 31 Au    0.00019    0.00704    0.04585
 32 Pd   -0.00048    0.00291   -0.03967
 33 Pd    0.00592    0.01344   -0.00629
 34 Pd    0.00466    0.00593   -0.01707
 35 Pd   -0.00029    0.01386   -0.01574
 36 Pd   -0.01687   -0.02897   -0.04348
 37 Pd    0.01421   -0.01788    0.04402
 38 Au    0.01910   -0.05154   -0.03861
 39 Pd    0.02909    0.00158    0.02616
 40 Pd    0.02093   -0.02559    0.02714
 41 Au    0.02491   -0.01271   -0.00226
 42 Au   -0.01722   -0.00064    0.01739
 43 Pd   -0.01761   -0.01858   -0.03423
 44 Pd    0.00504    0.02678   -0.01708
 45 Pd   -0.01670   -0.03121   -0.00991
 46 Pd   -0.00129   -0.00001   -0.03817
 47 Pd    0.00241   -0.02003   -0.01330
 48 Pd    0.00707   -0.00661   -0.04145
 49 Pd    0.00768   -0.01091   -0.06114
 50 Au   -0.00978   -0.01623   -0.08815
 51 Pd   -0.00781   -0.00751   -0.05032
 52 Pd    0.03231    0.01619    0.07929
 53 Pd    0.01545    0.00731   -0.01278
 54 Pd    0.01709    0.01737    0.04078
 55 Pd    0.00009   -0.00846   -0.03321
 56 Pd    0.01021   -0.01056    0.00220
 57 Pd    0.01888    0.00556    0.03992
 58 Pd    0.00657   -0.01408    0.01649
 59 Au    0.02436    0.02631    0.04447
 60 Au    0.00057    0.01950    0.07839
 61 Au    0.00597   -0.00568    0.08257
 62 Au    0.00611    0.02600    0.05731
 63 Au   -0.00343   -0.00632    0.04876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703070   -0.011683    9.961192    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.155625    2.419596    9.985759    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565777   -0.006803    9.998639    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953735    2.416670   10.036537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352813    3.282276   12.297820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974149    0.798016   12.316217    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544939    3.286504   12.298933    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137776    0.807815   12.301880    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.553211    1.627036   14.636695    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962376    4.121387   14.571550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381216    1.637917   14.591268    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783282    4.104750   14.582043    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197767    4.880928   16.963365    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.765676    2.497930   16.927369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.367498    4.872377   16.925448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.985179    2.493792   16.939979    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540543    4.934758   10.023916    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944128    7.395721   10.017252    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.384399    4.905215    9.853063    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.830363    7.401934   10.006669    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.246137    8.191431   12.315156    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792581    5.733131   12.285470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372065    8.179815   12.291619    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970114    5.736930   12.281358    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372188    6.555618   14.644706    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803700    8.988633   14.661118    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193680    6.567472   14.625203    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622466    9.001288   14.598076    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371547    0.032267   16.881881    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641693    7.329280   16.883788    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.571137    0.027370   17.137077    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803204    7.338015   17.110531    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381683   -0.010898   10.001879    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.761847    2.402759    9.993281    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.838454   -0.003182    9.979540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294862    2.430017    9.946570    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.732700    3.317481   12.260592    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287209    0.791616   12.292022    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.207780    3.290562   12.271417    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774904    0.799979   12.313334    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.191479    1.608001   14.628659    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632484    4.126553   14.604895    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.697431    1.613427   14.649870    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133963    4.124238   14.570258    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549180    4.859191   16.918330    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138477    2.515484   16.969961    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709168    4.895881   16.955515    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258082    2.496566   16.997283    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213994    4.953130    9.982474    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630544    7.430602    9.996801    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699814    4.931326    9.804744    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.103836    7.396856   10.001334    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.517667    8.169336   12.317513    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.098558    5.738386   12.269789    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043383    8.182692   12.286029    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.658857    5.759868   12.256978    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.087457    6.589413   14.595606    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464220    8.994493   14.638548    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538257    6.568941   14.661978    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945103    8.970814   14.673093    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.718185    0.023132   17.192067    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.950164    7.319097   17.137922    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.836798    0.035083   17.150291    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.099054    7.355983   17.101302    ( 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 19:54:10  -194.120269  -1.50
iter:   2 19:56:23  -218.483748  -1.36  -1.85
iter:   3 19:58:35  -190.362575  -1.81  -1.62
iter:   4 20:00:51  -186.688334  -2.62  -2.10
iter:   5 20:03:03  -186.134371  -3.11  -2.39
iter:   6 20:05:17  -185.917442  -3.53  -2.49
iter:   7 20:07:27  -185.765613c -3.34  -2.59
iter:   8 20:09:39  -185.781255c -3.87  -2.69
iter:   9 20:11:52  -185.737851c -4.16  -2.71
iter:  10 20:14:05  -185.701511c -4.24  -2.78
iter:  11 20:16:16  -185.692366c -4.29  -2.95
iter:  12 20:18:31  -185.689581c -4.65  -3.06
iter:  13 20:20:44  -185.686144c -5.03  -3.10
iter:  14 20:22:58  -185.691369c -4.68  -3.18
iter:  15 20:25:10  -185.693873c -4.83  -3.13
iter:  16 20:27:21  -185.681920c -5.04  -3.21
iter:  17 20:29:31  -185.680498c -5.48  -3.39
iter:  18 20:31:45  -185.680204c -5.59  -3.46
iter:  19 20:33:57  -185.679294c -5.55  -3.48
iter:  20 20:36:02  -185.678691c -5.59  -3.68
iter:  21 20:38:10  -185.682625c -5.42  -3.75
iter:  22 20:40:20  -185.678769c -5.98  -3.60
iter:  23 20:42:30  -185.678905c -6.59  -3.99
iter:  24 20:44:40  -185.679096c -6.65  -4.12c
iter:  25 20:46:48  -185.679380c -6.84  -4.21c
iter:  26 20:48:55  -185.679342c -7.17  -4.22c
iter:  27 20:51:06  -185.679621c -6.98  -4.32c
iter:  28 20:53:14  -185.679259c -6.91  -4.34c
iter:  29 20:55:23  -185.679481c -7.10  -4.30c
iter:  30 20:57:34  -185.679515c -7.80c -4.70c

Converged after 30 iterations.

Dipole moment: (-39.162804, -6.811447, -0.044185) |e|*Ang

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

Kinetic:       -351.653636
Potential:      +71.423610
External:        +0.000000
XC:            +100.879219
Entropy (-ST):   -3.556022
Local:           -4.550697
--------------------------
Free energy:   -187.457525
Extrapolated:  -185.679515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47531    1.46897
  0   478     -0.45780    1.39792
  0   479     -0.44848    1.35800
  0   480     -0.44199    1.32938

  1   477     -0.39275    1.09565
  1   478     -0.38477    1.05598
  1   479     -0.38101    1.03722
  1   480     -0.36682    0.96629


Fermi level: -0.37357

No gap

Forces in eV/Ang:
  0 Pd   -0.00079    0.05291    0.21028
  1 Pd   -0.09078    0.07699    0.07333
  2 Pd   -0.11256    0.05934    0.08084
  3 Pd   -0.03295    0.08955   -0.09456
  4 Pd    0.04468   -0.04130    0.00797
  5 Pd   -0.05145    0.06692   -0.04959
  6 Pd   -0.03354   -0.05608   -0.02349
  7 Pd   -0.11075   -0.05994   -0.11929
  8 Au    0.06262    0.14433    0.02380
  9 Pd    0.03571    0.00147    0.07260
 10 Pd    0.08519    0.11181    0.03290
 11 Pd   -0.11134   -0.02558    0.17259
 12 Pd   -0.00019    0.11431   -0.17298
 13 Pd    0.09386   -0.16036   -0.13132
 14 Pd    0.04056    0.12719   -0.09797
 15 Pd   -0.03076   -0.09964   -0.07531
 16 Pd   -0.00776   -0.09069   -0.12849
 17 Pd    0.01718   -0.00116   -0.02585
 18 Au   -0.03542    0.04689    0.07462
 19 Pd   -0.10605   -0.01758    0.04239
 20 Pd   -0.27831   -0.06257    0.08740
 21 Pd   -0.05171    0.25511    0.12232
 22 Pd    0.14500    0.08104    0.13684
 23 Pd   -0.06939    0.05644    0.20203
 24 Pd    0.07662   -0.18219   -0.11301
 25 Pd    0.03276   -0.11356   -0.02621
 26 Pd   -0.01018   -0.06365   -0.08712
 27 Pd    0.10850   -0.07913    0.07298
 28 Pd   -0.01255   -0.07751    0.10409
 29 Pd   -0.03702    0.14123    0.09215
 30 Au    0.05674   -0.10964   -0.11668
 31 Au    0.11780   -0.04664   -0.09347
 32 Pd   -0.00032    0.04326   -0.01299
 33 Pd    0.13364    0.12651   -0.03590
 34 Pd    0.11409   -0.01171    0.15702
 35 Pd   -0.01439    0.02314    0.14064
 36 Pd   -0.04422   -0.26541   -0.14336
 37 Pd    0.01246    0.03295   -0.11047
 38 Au    0.07448   -0.28429   -0.10680
 39 Pd    0.10971   -0.05885    0.04318
 40 Pd   -0.09947    0.08055    0.08326
 41 Au    0.02592    0.02494    0.20403
 42 Au   -0.04555    0.18322   -0.01271
 43 Pd    0.03961    0.05472    0.12168
 44 Pd   -0.05005    0.16978   -0.04826
 45 Pd   -0.11330   -0.11086    0.00142
 46 Pd    0.01919    0.04318   -0.16544
 47 Pd    0.05325   -0.11437   -0.09809
 48 Pd    0.04896   -0.08793   -0.14073
 49 Pd   -0.00103   -0.18369   -0.11849
 50 Au   -0.00665   -0.09085    0.11021
 51 Pd    0.09946   -0.01905   -0.04463
 52 Pd    0.02190    0.06600    0.01172
 53 Pd    0.20049    0.07273    0.14608
 54 Pd    0.12280    0.11189    0.20646
 55 Pd   -0.09590    0.06968    0.07144
 56 Pd   -0.08761   -0.10389    0.00666
 57 Pd   -0.12120    0.13202   -0.08075
 58 Pd   -0.04053   -0.33102   -0.15434
 59 Au    0.05061    0.14597   -0.08424
 60 Au   -0.04319    0.11307   -0.02284
 61 Au    0.01389   -0.03747    0.04062
 62 Au   -0.02650    0.12316   -0.08344
 63 Au   -0.08940   -0.05650   -0.09147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701345   -0.005978    9.993661    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142779    2.432146   10.001104    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552613   -0.003536   10.011463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951411    2.430953   10.023774    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355126    3.272233   12.322505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971307    0.804554   12.308532    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544223    3.287931   12.299843    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132016    0.807071   12.286864    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.565257    1.643666   14.621959    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967990    4.114375   14.602547    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386604    1.640169   14.612982    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773444    4.100313   14.617949    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204844    4.895103   16.956181    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774413    2.484325   16.933061    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373267    4.878592   16.931765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.980631    2.484631   16.944803    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540367    4.924338   10.016893    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947393    7.391018   10.017664    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378602    4.911477    9.910422    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816428    7.393298   10.012822    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230972    8.190672   12.313107    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795140    5.747889   12.311961    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383803    8.179878   12.286861    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957932    5.735615   12.307493    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380080    6.531827   14.616002    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814594    8.982746   14.613063    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207184    6.563602   14.620575    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640343    8.994672   14.601623    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370425    0.021088   16.917125    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641469    7.348099   16.918737    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.574284    0.013532   17.070895    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.813479    7.335877   17.050090    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380702   -0.005528   10.011340    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778814    2.421003    9.994133    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851552   -0.004322   10.000671    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289636    2.434276    9.975126    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.730223    3.294241   12.281181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284422    0.802206   12.279923    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205554    3.280022   12.286935    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778211    0.799945   12.313683    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.179295    1.628980   14.626453    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.628540    4.127419   14.632965    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701652    1.638343   14.630490    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140344    4.129067   14.603021    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542423    4.875065   16.930942    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130765    2.505834   16.972888    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708614    4.903256   16.955901    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266788    2.487081   16.985463    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214859    4.938877    9.988688    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627616    7.407476   10.006955    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702462    4.923892    9.890392    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117627    7.392338   10.011288    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518866    8.176704   12.300366    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116816    5.740684   12.303302    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048443    8.187865   12.301391    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644920    5.765038   12.290736    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068173    6.576561   14.603442    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.446822    9.007683   14.612537    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532873    6.540731   14.627564    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.943676    8.980054   14.616494    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.714184    0.025279   17.109860    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.952979    7.321489   17.072476    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.833260    0.037067   17.079293    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.093068    7.354298   17.044363    ( 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 21:00:43  -189.736139  -1.71
iter:   2 21:02:40  -195.663687  -1.88  -2.03
iter:   3 21:04:37  -187.421882  -2.28  -1.86
iter:   4 21:06:35  -186.112051  -3.15  -2.19
iter:   5 21:08:41  -185.838453  -3.61  -2.51
iter:   6 21:10:48  -185.803928c -3.89  -2.72
iter:   7 21:12:55  -185.795251c -4.28  -2.86
iter:   8 21:15:00  -185.787817c -4.22  -2.91
iter:   9 21:17:08  -185.787547c -4.38  -3.08
iter:  10 21:19:13  -185.787804c -4.91  -3.19
iter:  11 21:21:22  -185.788155c -4.99  -3.18
iter:  12 21:23:30  -185.783510c -5.02  -3.25
iter:  13 21:25:36  -185.781371c -5.28  -3.42
iter:  14 21:27:44  -185.781902c -5.56  -3.54
iter:  15 21:29:50  -185.781967c -5.85  -3.59
iter:  16 21:31:57  -185.781497c -5.72  -3.63
iter:  17 21:34:03  -185.782099c -5.86  -3.60
iter:  18 21:36:10  -185.781431c -6.10  -3.70
iter:  19 21:38:17  -185.781048c -6.14  -3.86
iter:  20 21:40:24  -185.781248c -6.47  -3.98
iter:  21 21:42:31  -185.781144c -6.53  -4.03c
iter:  22 21:44:37  -185.780830c -6.62  -4.10c
iter:  23 21:46:46  -185.781141c -7.03  -4.06c
iter:  24 21:48:52  -185.780914c -7.06  -4.15c
iter:  25 21:51:00  -185.780714c -6.96  -4.22c
iter:  26 21:53:07  -185.780827c -7.10  -4.28c
iter:  27 21:55:14  -185.780706c -7.24  -4.36c
iter:  28 21:57:21  -185.780605c -7.43c -4.44c

Converged after 28 iterations.

Dipole moment: (-34.584283, -5.760901, -0.041059) |e|*Ang

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

Kinetic:       -341.332536
Potential:      +63.022532
External:        +0.000000
XC:             +98.818786
Entropy (-ST):   -3.586481
Local:           -4.496147
--------------------------
Free energy:   -187.573846
Extrapolated:  -185.780605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46624    1.46817
  0   478     -0.45083    1.40585
  0   479     -0.44120    1.36489
  0   480     -0.43276    1.32773

  1   477     -0.38455    1.09894
  1   478     -0.37729    1.06289
  1   479     -0.37293    1.04113
  1   480     -0.36154    0.98420


Fermi level: -0.36470

No gap

Forces in eV/Ang:
  0 Pd    0.00255    0.01913    0.03812
  1 Pd   -0.03027    0.02314    0.00667
  2 Pd   -0.03414    0.02013   -0.00291
  3 Pd   -0.00522    0.02786   -0.03397
  4 Pd    0.03027    0.00342   -0.02168
  5 Pd   -0.02152    0.02591    0.01620
  6 Pd   -0.01869   -0.03212    0.02319
  7 Pd   -0.05075   -0.01317    0.00136
  8 Au   -0.01049    0.03209    0.02186
  9 Pd   -0.00450    0.00091   -0.00834
 10 Pd    0.02560    0.03611   -0.01430
 11 Pd   -0.01276   -0.00547    0.01646
 12 Pd    0.00313    0.02783   -0.05086
 13 Pd    0.03448   -0.05665   -0.03783
 14 Pd    0.00618    0.05184   -0.02854
 15 Pd   -0.01123   -0.03062   -0.01473
 16 Pd   -0.00059   -0.02256   -0.04255
 17 Pd    0.00785   -0.00582   -0.01933
 18 Au   -0.00412    0.01065   -0.02397
 19 Pd   -0.02795   -0.00794   -0.00379
 20 Pd   -0.09768   -0.02490    0.06179
 21 Pd   -0.02637    0.06780    0.03182
 22 Pd    0.02335    0.04984    0.10194
 23 Pd   -0.00981    0.02678    0.06779
 24 Pd    0.02076   -0.02163   -0.00720
 25 Pd   -0.01392   -0.02745    0.05273
 26 Pd   -0.01883   -0.02257   -0.02187
 27 Pd    0.01233   -0.01373    0.03589
 28 Pd    0.00139   -0.02403    0.00287
 29 Pd   -0.01605    0.03646   -0.00472
 30 Au    0.00588   -0.03302    0.00503
 31 Au    0.02692   -0.00326    0.00055
 32 Pd    0.00291    0.01546   -0.03551
 33 Pd    0.03958    0.03888   -0.01083
 34 Pd    0.03319    0.00468    0.02362
 35 Pd   -0.00280    0.01325    0.02607
 36 Pd   -0.02311   -0.08043   -0.04910
 37 Pd    0.01444   -0.00647    0.01496
 38 Au    0.02896   -0.09910   -0.04059
 39 Pd    0.05033   -0.00707    0.03695
 40 Pd   -0.00393    0.00339    0.03292
 41 Au    0.02194   -0.00705    0.04343
 42 Au   -0.02405    0.03758    0.00446
 43 Pd   -0.00361   -0.00397    0.00728
 44 Pd   -0.00840    0.05406   -0.01906
 45 Pd   -0.03830   -0.04322   -0.00712
 46 Pd   -0.00239    0.01127   -0.05881
 47 Pd    0.01420   -0.03338   -0.03531
 48 Pd    0.01403   -0.02791   -0.05030
 49 Pd    0.00086   -0.05260   -0.06457
 50 Au   -0.00779   -0.03703   -0.03375
 51 Pd    0.02281   -0.01154   -0.04169
 52 Pd    0.03948    0.03541    0.06457
 53 Pd    0.05349    0.01345    0.03543
 54 Pd    0.03660    0.03662    0.08662
 55 Pd   -0.01803    0.00456    0.00522
 56 Pd   -0.01578   -0.03223    0.01138
 57 Pd   -0.01139    0.03208    0.00901
 58 Pd   -0.00648   -0.08134   -0.03152
 59 Au    0.02782    0.04824    0.01062
 60 Au   -0.00683    0.03843    0.04174
 61 Au    0.00811   -0.01347    0.05764
 62 Au   -0.00343    0.04860    0.01681
 63 Au   -0.02532   -0.01825    0.01037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701637   -0.004676    9.995609    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140755    2.433586   10.001015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550273   -0.002018   10.010891    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951101    2.432738   10.021556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357555    3.273348   12.319201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969519    0.806276   12.310094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542740    3.285308   12.301354    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128152    0.805790   12.287338    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.563826    1.645088   14.625336    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967488    4.114600   14.600689    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388231    1.643254   14.611034    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773005    4.100009   14.617777    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204713    4.896764   16.952036    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776753    2.480488   16.929472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373651    4.882470   16.928820    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979887    2.482460   16.943023    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540325    4.922882   10.013860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947989    7.390748   10.016402    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378489    4.912155    9.906102    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814523    7.393078   10.012594    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223330    8.188810   12.317987    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792556    5.752776   12.312872    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385742    8.183742   12.294595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957982    5.737740   12.311218    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381459    6.531288   14.617595    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812958    8.980947   14.621024    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204881    6.561801   14.619449    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640208    8.994098   14.605053    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370476    0.019439   16.915482    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639994    7.350413   16.916466    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.574467    0.011283   17.073839    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815091    7.336215   17.052567    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381049   -0.004465   10.008074    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781302    2.423414    9.993128    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853774   -0.003905   10.002032    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289737    2.435138    9.976150    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.728024    3.288922   12.275513    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285563    0.801759   12.280947    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208576    3.272261   12.283015    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782447    0.799204   12.316403    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.179832    1.628373   14.629560    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.630231    4.126587   14.634958    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.699289    1.639876   14.632765    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139723    4.128562   14.602454    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541857    4.878835   16.928496    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127919    2.502642   16.971879    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708549    4.903827   16.950823    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267682    2.484647   16.982865    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216008    4.937191    9.984192    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627864    7.404084   10.001154    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701729    4.921071    9.883841    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118987    7.391594   10.007727    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.521521    8.179169   12.305526    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120166    5.741683   12.304012    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051479    8.190697   12.307539    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644271    5.764759   12.289238    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067919    6.574472   14.604376    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.447009    9.009519   14.615440    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532477    6.535553   14.627638    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.946101    8.983851   14.623139    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713333    0.027825   17.116430    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.953343    7.321405   17.079699    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.833879    0.040054   17.083433    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.091728    7.353170   17.047434    ( 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 22:00:27  -185.948672  -3.21
iter:   2 22:02:34  -186.122153  -3.28  -2.74
iter:   3 22:04:40  -186.060825c -3.53  -2.56
iter:   4 22:06:45  -185.797596c -4.22  -2.63
iter:   5 22:08:51  -185.795877c -5.05  -3.42
iter:   6 22:10:55  -185.794665c -5.46  -3.50
iter:   7 22:13:00  -185.793859c -5.59  -3.58
iter:   8 22:15:06  -185.793483c -5.71  -3.71
iter:   9 22:17:19  -185.794421c -5.91  -3.86
iter:  10 22:19:28  -185.793319c -6.31  -3.87
iter:  11 22:21:37  -185.793555c -6.41  -3.89
iter:  12 22:23:46  -185.793512c -6.66  -4.11c
iter:  13 22:25:55  -185.793569c -6.78  -4.17c
iter:  14 22:28:03  -185.793611c -7.05  -4.25c
iter:  15 22:30:11  -185.793621c -7.05  -4.32c
iter:  16 22:32:19  -185.793230c -6.65  -4.35c
iter:  17 22:34:28  -185.793417c -6.87  -4.02c
iter:  18 22:36:37  -185.793342c -7.48c -4.65c

Converged after 18 iterations.

Dipole moment: (-34.581231, -6.023762, -0.037028) |e|*Ang

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

Kinetic:       -341.147521
Potential:      +62.781982
External:        +0.000000
XC:             +98.870100
Entropy (-ST):   -3.583151
Local:           -4.506327
--------------------------
Free energy:   -187.584918
Extrapolated:  -185.793342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46575    1.46720
  0   478     -0.45093    1.40728
  0   479     -0.44159    1.36762
  0   480     -0.43296    1.32973

  1   477     -0.38357    1.09529
  1   478     -0.37818    1.06848
  1   479     -0.37205    1.03797
  1   480     -0.36092    0.98232


Fermi level: -0.36446

No gap

Forces in eV/Ang:
  0 Pd    0.00059    0.00382    0.01790
  1 Pd   -0.00866    0.01471   -0.01054
  2 Pd   -0.00772    0.00261    0.01601
  3 Pd   -0.00138    0.01381   -0.01752
  4 Pd    0.02042    0.00643   -0.03637
  5 Pd   -0.01250    0.00438   -0.00716
  6 Pd   -0.00729   -0.01923   -0.00719
  7 Pd   -0.01427   -0.00671    0.02213
  8 Au   -0.01162    0.00203    0.00270
  9 Pd    0.00567   -0.00856   -0.01053
 10 Pd    0.00403    0.02132   -0.02205
 11 Pd    0.00062   -0.00821   -0.02033
 12 Pd   -0.00501    0.01440   -0.03740
 13 Pd    0.01149   -0.02169   -0.03049
 14 Pd    0.00533    0.02122   -0.02640
 15 Pd   -0.00628   -0.01221   -0.02003
 16 Pd   -0.00091   -0.01461   -0.02461
 17 Pd    0.00758   -0.00019    0.00123
 18 Au   -0.00341    0.01224   -0.00548
 19 Pd   -0.01751   -0.00239    0.00026
 20 Pd   -0.02292   -0.00216    0.01457
 21 Pd   -0.00276    0.00504   -0.00586
 22 Pd   -0.00583    0.02771    0.06333
 23 Pd   -0.00876    0.01773    0.01462
 24 Pd   -0.00727   -0.00563    0.00647
 25 Pd   -0.00460    0.00640    0.05321
 26 Pd   -0.00092   -0.02124   -0.01999
 27 Pd   -0.00020   -0.00028    0.00383
 28 Pd    0.00555   -0.01214    0.00546
 29 Pd   -0.00977    0.01848    0.00167
 30 Au   -0.00441   -0.01322    0.00987
 31 Au    0.00795    0.00172    0.01857
 32 Pd   -0.00543    0.00341    0.00261
 33 Pd    0.01602    0.02089   -0.02049
 34 Pd    0.01707   -0.00470    0.01881
 35 Pd   -0.00142    0.00016   -0.02051
 36 Pd   -0.00460   -0.02950   -0.01840
 37 Pd    0.01393   -0.02446    0.02361
 38 Au    0.00287   -0.01112   -0.00221
 39 Pd    0.00797   -0.01186    0.00132
 40 Pd   -0.00252    0.00563    0.01642
 41 Au   -0.00142   -0.00325   -0.02065
 42 Au    0.00527    0.02300   -0.01662
 43 Pd   -0.00949   -0.01630   -0.01688
 44 Pd   -0.00456    0.02193   -0.01596
 45 Pd   -0.01493   -0.02374    0.00221
 46 Pd    0.00190    0.00566   -0.03854
 47 Pd    0.00522   -0.01161   -0.00686
 48 Pd    0.00285   -0.01377   -0.03506
 49 Pd    0.00689   -0.01910   -0.01601
 50 Au    0.00454   -0.00693   -0.01816
 51 Pd    0.00620   -0.00567   -0.00900
 52 Pd    0.03259    0.01305    0.03997
 53 Pd    0.02448    0.00526   -0.00687
 54 Pd   -0.00121    0.02045    0.01405
 55 Pd   -0.01141    0.00180   -0.01650
 56 Pd   -0.01259   -0.01278   -0.01124
 57 Pd    0.00321    0.01018    0.01930
 58 Pd    0.01053   -0.01653   -0.01387
 59 Au    0.00352    0.00317    0.01493
 60 Au    0.00278    0.01288    0.05294
 61 Au    0.00269    0.00798    0.04793
 62 Au   -0.00768    0.00750    0.02657
 63 Au   -0.00540    0.00173    0.00569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702124   -0.003826    9.996877    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139456    2.435436    9.997600    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548737   -0.000867   10.012420    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950762    2.434530   10.018792    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362182    3.276796   12.307449    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966431    0.807122   12.310502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540605    3.280297   12.300276    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123799    0.803207   12.292017    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.559988    1.644140   14.630908    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967856    4.114202   14.593883    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389388    1.649267   14.603375    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773617    4.098878   14.610131    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202697    4.898533   16.943085    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778902    2.476280   16.920343    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374335    4.887377   16.920638    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979172    2.480234   16.937160    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540166    4.920532   10.008744    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949281    7.391406   10.016500    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378421    4.914128    9.894345    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811714    7.393932   10.012590    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215359    8.187363   12.323775    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789471    5.755884   12.308868    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385819    8.190740   12.309754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958250    5.742310   12.312494    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380471    6.532283   14.623848    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.810188    8.981064   14.642756    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201226    6.557312   14.616093    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637807    8.994385   14.608083    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371278    0.017538   16.910334    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637195    7.352987   16.910250    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.573991    0.008916   17.086614    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.816691    7.336965   17.065675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380639   -0.003745   10.005466    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783684    2.426098    9.988565    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856760   -0.004398   10.004522    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290390    2.434813    9.970051    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725886    3.283194   12.264278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288854    0.796563   12.285206    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.212091    3.265762   12.277655    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786535    0.796013   12.318087    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.180809    1.626538   14.635157    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631128    4.125680   14.629414    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.697718    1.641646   14.635071    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137305    4.125630   14.595448    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541183    4.882885   16.921780    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124248    2.498176   16.971251    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709170    4.904153   16.940265    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268119    2.482345   16.981453    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217294    4.935577    9.973892    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629480    7.401388    9.993176    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701728    4.918648    9.864619    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119644    7.390982   10.003196    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527716    8.181954   12.316330    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124440    5.743202   12.298499    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053230    8.195720   12.312072    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643861    5.764353   12.280585    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068220    6.572597   14.602174    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449544    9.010840   14.624626    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534274    6.532051   14.630472    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948426    8.985905   14.640849    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713192    0.031446   17.141587    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.953402    7.323018   17.102051    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.833803    0.042764   17.100644    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.090562    7.352877   17.058199    ( 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 22:39:46  -186.137419  -2.76
iter:   2 22:41:54  -188.076582  -2.78  -2.55
iter:   3 22:44:05  -185.895998  -3.16  -2.18
iter:   4 22:46:14  -185.818338  -4.03  -2.86
iter:   5 22:48:22  -185.813635c -4.47  -3.20
iter:   6 22:50:32  -185.810275c -4.99  -3.26
iter:   7 22:52:41  -185.807502c -5.06  -3.36
iter:   8 22:54:52  -185.806444c -5.47  -3.53
iter:   9 22:57:03  -185.807337c -5.56  -3.61
iter:  10 22:59:12  -185.806005c -5.78  -3.67
iter:  11 23:01:21  -185.806005c -5.81  -3.71
iter:  12 23:03:32  -185.805914c -6.26  -3.93
iter:  13 23:05:42  -185.806198c -6.45  -4.02c
iter:  14 23:07:53  -185.805630c -6.44  -4.07c
iter:  15 23:10:02  -185.806001c -6.63  -4.17c
iter:  16 23:12:12  -185.805547c -6.85  -4.22c
iter:  17 23:14:23  -185.805636c -7.11  -4.34c
iter:  18 23:16:31  -185.805541c -7.27  -4.49c
iter:  19 23:18:41  -185.805566c -7.54c -4.61c

Converged after 19 iterations.

Dipole moment: (-34.764045, -6.353223, -0.036303) |e|*Ang

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

Kinetic:       -343.714726
Potential:      +64.895567
External:        +0.000000
XC:             +99.307576
Entropy (-ST):   -3.574585
Local:           -4.506691
--------------------------
Free energy:   -187.592858
Extrapolated:  -185.805566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46796    1.46777
  0   478     -0.45289    1.40689
  0   479     -0.44504    1.37364
  0   480     -0.43559    1.33226

  1   477     -0.38489    1.09160
  1   478     -0.38065    1.07055
  1   479     -0.37303    1.03257
  1   480     -0.36210    0.97795


Fermi level: -0.36651

No gap

Forces in eV/Ang:
  0 Pd    0.00248   -0.00330    0.02307
  1 Pd    0.00608   -0.00302   -0.01509
  2 Pd   -0.00080   -0.00770    0.02523
  3 Pd   -0.00070    0.00504   -0.02292
  4 Pd   -0.00503   -0.00095   -0.01739
  5 Pd    0.00016    0.00244   -0.00385
  6 Pd    0.01034    0.00088   -0.01538
  7 Pd    0.01653    0.00062    0.02149
  8 Au    0.01337   -0.01013   -0.02366
  9 Pd    0.00153   -0.02046   -0.01551
 10 Pd   -0.01762   -0.01271   -0.02328
 11 Pd   -0.00089   -0.00346   -0.03145
 12 Pd    0.00678   -0.00259   -0.02488
 13 Pd   -0.01580    0.01286   -0.00475
 14 Pd   -0.00423   -0.01533   -0.00993
 15 Pd    0.00308    0.00887   -0.00980
 16 Pd    0.00666   -0.00343   -0.01324
 17 Pd    0.00273    0.00176    0.02724
 18 Au   -0.00654    0.01319    0.01323
 19 Pd   -0.00841    0.00301    0.01344
 20 Pd    0.02073    0.01097   -0.00409
 21 Pd    0.00535   -0.02108   -0.01700
 22 Pd   -0.00393   -0.01231    0.02032
 23 Pd   -0.00188   -0.00682   -0.01576
 24 Pd   -0.00824   -0.00252    0.00417
 25 Pd    0.01176    0.00929    0.02471
 26 Pd    0.00676    0.00523   -0.01472
 27 Pd    0.00203    0.00594   -0.01909
 28 Pd   -0.00480    0.00381    0.02410
 29 Pd    0.01029   -0.00197    0.01732
 30 Au    0.00790    0.00868   -0.00049
 31 Au   -0.00832   -0.00420    0.00539
 32 Pd    0.00017    0.00241    0.01979
 33 Pd    0.00875    0.00024   -0.02665
 34 Pd    0.00124   -0.00597    0.02294
 35 Pd   -0.00665   -0.01307   -0.02271
 36 Pd    0.00482    0.01226    0.00200
 37 Pd   -0.00803    0.00044    0.02248
 38 Au   -0.00878    0.02099    0.00484
 39 Pd   -0.01085    0.00327   -0.01104
 40 Pd    0.00182    0.00254   -0.01577
 41 Au   -0.01256   -0.00495   -0.04003
 42 Au    0.00619    0.00084   -0.01552
 43 Pd    0.00512   -0.00453   -0.02230
 44 Pd   -0.00263   -0.01113   -0.00673
 45 Pd    0.00720    0.01508    0.01503
 46 Pd   -0.00235    0.00359   -0.01736
 47 Pd    0.00030    0.01757    0.00396
 48 Pd   -0.00680   -0.00737   -0.01233
 49 Pd   -0.00297    0.00449    0.02247
 50 Au    0.01037    0.00851    0.02349
 51 Pd    0.01246    0.00544    0.02640
 52 Pd    0.00175   -0.00428    0.00709
 53 Pd   -0.00904   -0.00414   -0.01109
 54 Pd   -0.01473   -0.00972   -0.01619
 55 Pd    0.00492    0.00581   -0.01811
 56 Pd   -0.00220    0.00849   -0.02438
 57 Pd   -0.00345   -0.00584    0.00282
 58 Pd   -0.00009    0.01451   -0.00143
 59 Au   -0.01336   -0.01051    0.02394
 60 Au   -0.00555   -0.00279    0.02666
 61 Au   -0.00115    0.01074    0.01500
 62 Au   -0.00489   -0.01685    0.01426
 63 Au   -0.00358    0.00372   -0.02046

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    67.892    67.892   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    315.028   315.028   1.0% |
Hamiltonian:                                38.053     0.178   0.0% |
 Atomic:                                     3.197     0.814   0.0% |
  XC Correction:                             2.383     2.383   0.0% |
 Calculate atomic Hamiltonians:             26.077    26.077   0.1% |
 Communicate:                                0.297     0.297   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.098     0.098   0.0% |
 XC 3D grid:                                 8.204     8.204   0.0% |
LCAO initialization:                       258.253     0.419   0.0% |
 LCAO eigensolver:                          10.927     0.006   0.0% |
  Calculate projections:                     0.158     0.158   0.0% |
  DenseAtomicCorrection:                     0.133     0.133   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           2.431     2.431   0.0% |
  Potential matrix:                          8.067     8.067   0.0% |
  Sum over cells:                            0.107     0.107   0.0% |
 LCAO to grid:                             244.557   244.557   0.8% |
 Set positions (LCAO WFS):                   2.350     0.567   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.340     1.340   0.0% |
  ST tci:                                    0.355     0.355   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.596     0.596   0.0% |
Redistribute:                                0.096     0.096   0.0% |
SCF-cycle:                               29668.060   280.493   0.9% |
 Davidson:                               26456.804  5115.046  16.8% |------|
  Apply H:                                2046.454  2008.822   6.6% |--|
   HMM T:                                   37.632    37.632   0.1% |
  Subspace diag:                          4011.419     0.060   0.0% |
   calc_h_matrix:                         2763.095   787.915   2.6% ||
    Apply H:                              1975.181  1936.404   6.4% |--|
     HMM T:                                 38.777    38.777   0.1% |
   diagonalize:                             95.640    95.640   0.3% |
   rotate_psi:                            1152.623  1152.623   3.8% |-|
  calc. matrices:                         8906.139  4907.895  16.1% |-----|
   Apply H:                               3998.244  3923.274  12.9% |----|
    HMM T:                                  74.970    74.970   0.2% |
  diagonalize:                            4136.328  4136.328  13.6% |----|
  rotate_psi:                             2241.417  2241.417   7.4% |--|
 Density:                                 1919.643     0.012   0.0% |
  Atomic density matrices:                   4.484     4.484   0.0% |
  Mix:                                     782.707   782.707   2.6% ||
  Multipole moments:                         0.264     0.264   0.0% |
  Pseudo density:                         1132.177  1132.165   3.7% ||
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              921.716     4.535   0.0% |
  Atomic:                                   82.737    23.591   0.1% |
   XC Correction:                           59.146    59.146   0.2% |
  Calculate atomic Hamiltonians:           622.079   622.079   2.0% ||
  Communicate:                               6.246     6.246   0.0% |
  Poisson:                                   2.156     2.156   0.0% |
  XC 3D grid:                              203.963   203.963   0.7% |
 Orthonormalize:                            89.405     0.005   0.0% |
  calc_s_matrix:                            16.233    16.233   0.1% |
  inverse-cholesky:                          1.217     1.217   0.0% |
  projections:                              49.068    49.068   0.2% |
  rotate_psi_s:                             22.881    22.881   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     108.021   108.021   0.4% |
-------------------------------------------------------------------
Total:                                             30456.002 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 23:19:18 2023
