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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 12:00:58 2023
Arch:   x86_64
Pid:    75702
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 ...

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

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

Reference energy: -13577760.494947

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: 253.81 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:08:32  -234.328271
iter:   2 12:11:15  -217.668795  -1.31  -1.20
iter:   3 12:14:10  -212.750603  -1.37  -1.27
iter:   4 12:17:10  -232.499356  -0.85  -1.31
iter:   5 12:19:53  -200.461246  -0.91  -1.35
iter:   6 12:22:33  -188.526940  -1.87  -1.73
iter:   7 12:25:26  -184.248242  -1.87  -1.80
iter:   8 12:28:12  -183.713182  -2.46  -1.82
iter:   9 12:30:54  -183.020813  -2.15  -1.90
iter:  10 12:33:34  -181.443156  -2.44  -1.99
iter:  11 12:36:18  -181.158440  -2.91  -2.14
iter:  12 12:39:03  -181.013074c -3.13  -2.19
iter:  13 12:41:47  -180.817792c -2.95  -2.25
iter:  14 12:44:33  -180.781713c -3.23  -2.32
iter:  15 12:47:15  -180.889335c -3.56  -2.39
iter:  16 12:49:51  -180.891713c -3.62  -2.40
iter:  17 12:52:34  -180.716017c -3.50  -2.40
iter:  18 12:55:15  -180.708665c -3.94  -2.62
iter:  19 12:58:12  -180.698979c -4.17  -2.70
iter:  20 13:00:53  -180.691703c -4.12  -2.77
iter:  21 13:03:37  -180.704941c -4.28  -2.92
iter:  22 13:06:24  -180.720825c -4.44  -2.95
iter:  23 13:09:10  -180.684414c -4.59  -2.89
iter:  24 13:12:01  -180.681352c -5.01  -3.20
iter:  25 13:14:47  -180.679651c -5.04  -3.31
iter:  26 13:17:32  -180.678032c -5.16  -3.42
iter:  27 13:20:19  -180.677988c -5.58  -3.54
iter:  28 13:23:02  -180.681668c -5.30  -3.57
iter:  29 13:25:49  -180.676841c -5.65  -3.35
iter:  30 13:28:39  -180.676375c -5.92  -3.73
iter:  31 13:31:25  -180.676189c -6.22  -3.83
iter:  32 13:34:14  -180.676039c -6.40  -3.91
iter:  33 13:36:59  -180.676024c -6.55  -3.98
iter:  34 13:39:46  -180.675912c -6.46  -4.06c
iter:  35 13:42:46  -180.676059c -6.76  -4.00
iter:  36 13:45:36  -180.675859c -6.83  -4.11c
iter:  37 13:48:29  -180.675854c -7.33  -4.27c
iter:  38 13:51:22  -180.675836c -7.50c -4.31c

Converged after 38 iterations.

Dipole moment: (-26.292305, 2.959697, 0.078929) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -289.573408
Potential:      +23.813867
External:        +0.000000
XC:             +91.325167
Entropy (-ST):   -3.485051
Local:           -4.498937
--------------------------
Free energy:   -182.418361
Extrapolated:  -180.675836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49230    1.43642
  0   470     -0.47277    1.35412
  0   471     -0.45888    1.29192
  0   472     -0.45067    1.25393

  1   469     -0.44673    1.23543
  1   470     -0.43439    1.17637
  1   471     -0.41945    1.10314
  1   472     -0.40869    1.04971


Fermi level: -0.39874

No gap

Forces in eV/Ang:
  0 Au    0.21783    0.16652   -0.64711
  1 Pd    0.06073    0.11445    0.11384
  2 Pd    0.05815    0.13667    0.04074
  3 Pd   -0.14263    0.01060    0.09946
  4 Pd   -0.31349    0.08196    0.23899
  5 Pd   -0.14520    0.27025   -0.06796
  6 Pd   -0.01587   -0.00420    0.01470
  7 Pd    0.18049    0.23920    0.25247
  8 Pd   -0.09975    0.19840   -0.08513
  9 Pd    0.11344    0.07331    0.16183
 10 Pd   -0.19563    0.50825   -0.13596
 11 Pd   -0.30624    0.27477    0.29904
 12 Pd    0.03048   -0.09735   -0.21831
 13 Pd    0.00750    0.11309   -0.08079
 14 Pd   -0.10971    0.07231   -0.20242
 15 Pd   -0.00293   -0.01792    0.11559
 16 Pd    0.00309   -0.32254   -0.20092
 17 Pd   -0.07567    0.11763    0.06507
 18 Pd    0.00502   -0.18483   -0.07348
 19 Pd   -0.18449    0.00352    0.07456
 20 Pd   -0.02737    0.01210    0.14308
 21 Au    0.25744   -0.18162    0.19595
 22 Pd    0.01001   -0.32330    0.11643
 23 Pd    0.00903   -0.24937    0.30061
 24 Pd   -0.13205    0.04159    0.09688
 25 Pd   -0.24848   -0.26328   -0.15424
 26 Au   -0.53194    0.17100   -0.27166
 27 Au    0.07074    0.33106    0.84613
 28 Au   -0.13387   -0.33055    0.65044
 29 Pd   -0.25908    0.16226    0.09976
 30 Pd   -0.13869    0.05824   -0.21713
 31 Pd   -0.15527    0.08730   -0.11792
 32 Au   -0.21937    0.10130   -0.61123
 33 Au   -0.09001   -0.03100   -0.69540
 34 Pd    0.23657    0.18160   -0.10620
 35 Pd    0.20526    0.03117    0.10841
 36 Pd    0.22095    0.24505    0.24024
 37 Au    0.16908    0.24986    0.00805
 38 Pd   -0.27189    0.16667    0.04676
 39 Au    0.12641    0.12792    0.20287
 40 Pd    0.12577    0.16373    0.10384
 41 Pd    0.19609    0.01969   -0.03401
 42 Pd    0.02507    0.01193   -0.07570
 43 Pd   -0.09173   -0.01543   -0.26488
 44 Pd    0.03783    0.00616   -0.13135
 45 Pd    0.07195   -0.11490   -0.06502
 46 Pd    0.04709    0.06871    0.01508
 47 Pd   -0.00577    0.10747   -0.05272
 48 Au   -0.12779   -0.06512   -0.59890
 49 Pd    0.10043   -0.13227    0.08316
 50 Pd    0.07209   -0.21743   -0.20835
 51 Au    0.11202   -0.28819    0.00865
 52 Pd    0.02733   -0.34715    0.06370
 53 Au   -0.11298   -0.05866   -0.15109
 54 Pd   -0.01201   -0.15197    0.22353
 55 Pd    0.10513   -0.50819   -0.07491
 56 Au    0.32213   -0.14069    0.16985
 57 Pd    0.14698   -0.29045    0.15310
 58 Pd    0.26549   -0.10387    0.27332
 59 Pd    0.05126   -0.04477   -0.10425
 60 Pd   -0.01201    0.05113   -0.24930
 61 Pd    0.19990   -0.04828    0.18074
 62 Pd    0.25897   -0.24372    0.09653

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.724054    0.016652    9.935289    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127109    2.468817   10.011384    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545615    0.013667   10.004074    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944302    2.458432   10.009946    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.345980    3.284693   12.340732    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944045    0.846149   12.310037    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538213    3.276076   12.318303    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139085    0.843044   12.342079    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529826    1.658088   14.625152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969909    4.102951   14.649848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357767    1.689073   14.620069    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765470    4.123097   14.663569    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217906    4.905009   16.928666    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796844    2.468681   16.942419    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.947594    2.464603   16.930256    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539508    4.912952   10.011559    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958874    7.339863    9.979908    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.369763    4.926507   10.006507    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796596    7.353633    9.992652    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.196409    8.191592   12.324289    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793356    5.735078   12.331140    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.403073    8.173078   12.336428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959566    5.701538   12.328475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378232    6.528055   14.663726    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.782889    9.014523   14.643353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.190010    6.526664   14.618241    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.580429    9.027464   14.606499    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.384404    0.033106   17.035111    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.620236    7.339061   17.015541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.513893    0.016226   16.960473    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.782224    7.377941   16.928785    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.361802    0.008730    9.988208    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.774157    2.467502    9.938877    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.855742   -0.003100    9.930460    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307164    2.475532    9.989380    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.722798    3.279613   12.327674    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.305602    0.843629   12.340857    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.231767    3.301482   12.317638    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.768905    0.835791   12.321508    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.227499    1.651040   14.653953    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646200    4.111993   14.644049    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.721881    1.640217   14.630264    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123543    4.096813   14.626095    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530628    4.913201   16.924009    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.124820    2.457988   16.937362    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709466    4.903254   16.943996    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.288216    2.464243   16.952006    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214281    4.925491    9.994728    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.620844    7.365604    9.940110    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.712315    4.901517   10.008316    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128245    7.350373    9.979165    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.551003    8.162421   12.317698    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123769    5.699153   12.323203    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.041089    8.185374   12.301724    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632422    5.718671   12.339186    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062900    6.502173   14.626174    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.503365    8.996296   14.650650    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554498    6.523947   14.648975    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.985114    8.999977   14.660998    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707398   -0.004477   16.940073    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957364    7.377229   16.925568    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.884733   -0.004828   16.968571    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.146934    7.347744   16.960151    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:55:28  -200.361047  -1.21
iter:   2 13:58:19  -217.198335  -1.19  -1.69
iter:   3 14:01:06  -188.877346  -1.65  -1.57
iter:   4 14:03:57  -183.651931  -2.29  -1.90
iter:   5 14:06:49  -181.917601  -2.72  -2.16
iter:   6 14:09:42  -181.456092  -3.15  -2.31
iter:   7 14:12:35  -181.325068  -3.12  -2.47
iter:   8 14:15:36  -181.198650c -3.74  -2.53
iter:   9 14:18:32  -181.162903c -3.57  -2.72
iter:  10 14:21:28  -181.153438c -4.13  -2.88
iter:  11 14:24:22  -181.148270c -4.56  -2.97
iter:  12 14:27:17  -181.145183c -4.62  -3.05
iter:  13 14:30:19  -181.140918c -4.62  -3.12
iter:  14 14:33:23  -181.141190c -4.96  -3.29
iter:  15 14:36:24  -181.141769c -5.20  -3.33
iter:  16 14:39:30  -181.139340c -5.34  -3.41
iter:  17 14:43:08  -181.139590c -5.39  -3.52
iter:  18 14:46:07  -181.138535c -5.54  -3.51
iter:  19 14:49:08  -181.137744c -5.83  -3.69
iter:  20 14:52:01  -181.137548c -6.16  -3.80
iter:  21 14:55:00  -181.137766c -6.16  -3.87
iter:  22 14:57:52  -181.137541c -6.35  -3.94
iter:  23 15:00:46  -181.137579c -6.51  -4.02c
iter:  24 15:03:41  -181.137733c -6.67  -4.07c
iter:  25 15:06:41  -181.137632c -7.10  -4.09c
iter:  26 15:09:39  -181.137650c -7.14  -4.19c
iter:  27 15:12:36  -181.137801c -7.13  -4.23c
iter:  28 15:15:31  -181.137740c -7.22  -4.23c
iter:  29 15:18:28  -181.137794c -7.39  -4.32c
iter:  30 15:21:24  -181.137914c -7.43c -4.38c

Converged after 30 iterations.

Dipole moment: (-30.850644, 0.269189, 0.084825) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -318.053596
Potential:      +49.063975
External:        +0.000000
XC:             +94.003417
Entropy (-ST):   -3.491940
Local:           -4.405740
--------------------------
Free energy:   -182.883884
Extrapolated:  -181.137914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49898    1.43591
  0   470     -0.48242    1.36653
  0   471     -0.45982    1.26493
  0   472     -0.45364    1.23596

  1   469     -0.45056    1.22135
  1   470     -0.43884    1.16497
  1   471     -0.42851    1.11436
  1   472     -0.41450    1.04477


Fermi level: -0.40554

No gap

Forces in eV/Ang:
  0 Au    0.03246   -0.01743   -0.18241
  1 Pd    0.04683    0.05501    0.07879
  2 Pd    0.00001    0.02952    0.06260
  3 Pd   -0.06689    0.06048    0.04805
  4 Pd    0.02418    0.06950   -0.02336
  5 Pd   -0.04896    0.07994   -0.05636
  6 Pd    0.00843    0.03510    0.04542
  7 Pd    0.00301    0.01611   -0.00058
  8 Pd   -0.03348    0.16464    0.01867
  9 Pd   -0.02138    0.07225    0.15947
 10 Pd   -0.02817   -0.01630    0.07276
 11 Pd   -0.10603    0.06007    0.15221
 12 Pd    0.00660   -0.07250   -0.11286
 13 Pd   -0.00385    0.06531   -0.03649
 14 Pd   -0.08387    0.04242   -0.11697
 15 Pd    0.00578   -0.02712    0.06747
 16 Pd    0.04416   -0.05634   -0.02653
 17 Pd   -0.01747    0.00680    0.09161
 18 Pd   -0.03115   -0.03766   -0.02637
 19 Pd   -0.00096   -0.03987   -0.15351
 20 Pd   -0.04837   -0.09144    0.02697
 21 Au   -0.05686    0.05018   -0.10904
 22 Pd    0.02537   -0.09768    0.09197
 23 Pd   -0.04754   -0.13229    0.17979
 24 Pd   -0.08294    0.00981    0.07621
 25 Pd   -0.00684   -0.00623    0.03202
 26 Au    0.11675   -0.02454    0.25827
 27 Au   -0.04790   -0.01779    0.21530
 28 Au    0.02501    0.04319    0.14911
 29 Pd   -0.02297    0.03186    0.02740
 30 Pd   -0.04136    0.02149   -0.13100
 31 Pd   -0.06139    0.00549   -0.05978
 32 Au   -0.04008    0.08583   -0.20417
 33 Au    0.03144    0.00089   -0.19554
 34 Pd    0.04519    0.04851   -0.00664
 35 Pd    0.07846   -0.00346    0.07920
 36 Pd    0.06049   -0.05572   -0.08399
 37 Au   -0.12289   -0.02299   -0.04786
 38 Pd    0.00207    0.09041   -0.07252
 39 Au   -0.00721    0.08662    0.03057
 40 Pd    0.01422   -0.05159    0.06766
 41 Pd    0.06194    0.06591    0.06671
 42 Pd    0.07897   -0.07730   -0.01883
 43 Pd   -0.04086   -0.06615   -0.12017
 44 Pd   -0.00727    0.01777   -0.07813
 45 Pd    0.05930   -0.08373    0.01344
 46 Pd    0.08087    0.02138    0.03158
 47 Pd   -0.00594    0.02176   -0.01222
 48 Au   -0.02752   -0.03570   -0.26472
 49 Pd    0.01854   -0.01747    0.07895
 50 Pd   -0.00344   -0.10186   -0.07089
 51 Au    0.10053    0.00779   -0.12138
 52 Pd    0.03011   -0.07445   -0.00104
 53 Au   -0.04272   -0.05902   -0.06995
 54 Pd    0.02350    0.08142   -0.04721
 55 Pd   -0.01465    0.04824    0.06865
 56 Au   -0.17280   -0.01080    0.17556
 57 Pd    0.07740   -0.12741   -0.01516
 58 Pd    0.10752   -0.04779    0.02171
 59 Pd    0.02097    0.04162    0.00692
 60 Pd    0.00551   -0.00475   -0.07000
 61 Pd    0.08221    0.00013    0.15271
 62 Pd    0.01909   -0.06621    0.04657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.731321    0.017062    9.903229    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133737    2.477258   10.022711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546501    0.019341   10.012319    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933986    2.465959   10.017312    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.344157    3.294404   12.341521    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.935873    0.859996   12.302138    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538998    3.280287   12.324058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142197    0.848644   12.345849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524231    1.681158   14.626131    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969030    4.112867   14.671732    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351361    1.694818   14.626863    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747898    4.134593   14.686656    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219174    4.894698   16.911600    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796489    2.478355   16.936746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.935711    2.470869   16.912930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540168    4.909376   10.021535    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964301    7.328095    9.973620    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366484    4.929124   10.018654    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.792878    7.346234    9.988322    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.193486    8.186790   12.306725    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787049    5.724125   12.336601    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.400064    8.176427   12.326127    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962808    5.684723   12.341448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372580    6.508150   14.690196    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.770779    9.016350   14.654109    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.185398    6.521901   14.619795    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.586558    9.027076   14.633824    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.379645    0.035974   17.074204    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.621246    7.339294   17.043595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.507155    0.022574   16.965328    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.775077    7.381444   16.909527    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.351964    0.010727    9.979133    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.765938    2.479497    9.904713    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.858202   -0.003462    9.896067    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.316266    2.484203    9.986957    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.735476    3.279666   12.338969    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.316331    0.840570   12.334281    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.219371    3.302483   12.311931    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.765022    0.849337   12.313387    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.228543    1.663537   14.660761    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.649845    4.108200   14.653869    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.732408    1.648544   14.637872    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.133542    4.087580   14.622651    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.524256    4.904910   16.905344    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.124510    2.460246   16.925849    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717783    4.891309   16.944644    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.298782    2.467893   16.956081    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213470    4.929776    9.992438    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.615548    7.360266    9.898759    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716101    4.897378   10.019197    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128922    7.334660    9.967363    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.564952    8.158987   12.303045    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127852    5.684805   12.324046    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.034168    8.177293   12.290905    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635102    5.726277   12.336836    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062715    6.500320   14.633395    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.487217    8.992840   14.674616    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.566161    6.504012   14.649457    ( 0.0000,  0.0000,  0.0000)
  58 Pd     8.002248    8.992576   14.667798    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710732   -0.000089   16.939330    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957852    7.377428   16.913250    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.897786   -0.005546   16.989921    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.153198    7.335972   16.967291    ( 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 15:25:43  -185.940722  -1.85
iter:   2 15:28:42  -190.914284  -1.79  -2.01
iter:   3 15:31:40  -185.473199  -2.15  -1.87
iter:   4 15:35:02  -181.695864  -2.78  -2.02
iter:   5 15:37:57  -181.334399  -3.37  -2.53
iter:   6 15:40:50  -181.255265c -3.76  -2.72
iter:   7 15:43:43  -181.239431c -4.06  -2.89
iter:   8 15:46:43  -181.228036c -4.24  -2.96
iter:   9 15:49:38  -181.223569c -4.42  -3.06
iter:  10 15:52:37  -181.216978c -4.80  -3.14
iter:  11 15:55:34  -181.217374c -5.27  -3.29
iter:  12 15:58:32  -181.215268c -5.43  -3.32
iter:  13 16:01:30  -181.215162c -5.31  -3.40
iter:  14 16:04:28  -181.214735c -5.27  -3.49
iter:  15 16:07:25  -181.214025c -5.89  -3.49
iter:  16 16:10:20  -181.213653c -6.11  -3.61
iter:  17 16:13:18  -181.213523c -5.82  -3.64
iter:  18 16:16:16  -181.213732c -5.93  -3.80
iter:  19 16:18:45  -181.213250c -6.06  -3.73
iter:  20 16:21:28  -181.213193c -6.39  -3.99
iter:  21 16:24:08  -181.214237c -6.02  -4.02c
iter:  22 16:26:49  -181.213179c -6.52  -3.86
iter:  23 16:29:29  -181.213217c -7.00  -4.24c
iter:  24 16:32:07  -181.213223c -7.12  -4.37c
iter:  25 16:34:46  -181.213267c -7.44c -4.38c

Converged after 25 iterations.

Dipole moment: (-29.607356, -0.529478, 0.092817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -322.725925
Potential:      +52.928686
External:        +0.000000
XC:             +94.836921
Entropy (-ST):   -3.493130
Local:           -4.506384
--------------------------
Free energy:   -182.959833
Extrapolated:  -181.213267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50322    1.43208
  0   470     -0.48765    1.36669
  0   471     -0.46289    1.25502
  0   472     -0.45444    1.21515

  1   469     -0.45509    1.21821
  1   470     -0.44126    1.15146
  1   471     -0.43314    1.11156
  1   472     -0.41914    1.04204


Fermi level: -0.41073

No gap

Forces in eV/Ang:
  0 Au    0.00016   -0.00938   -0.09482
  1 Pd   -0.00254    0.00035    0.02237
  2 Pd   -0.02225   -0.01012   -0.00254
  3 Pd   -0.00545    0.05246   -0.01426
  4 Pd    0.05413   -0.02715    0.00504
  5 Pd    0.02667   -0.06052    0.08941
  6 Pd    0.05534    0.02266    0.05744
  7 Pd   -0.03658   -0.06578   -0.01795
  8 Pd    0.05808   -0.05552   -0.02664
  9 Pd    0.03755   -0.02238    0.05116
 10 Pd    0.01437   -0.09669    0.02616
 11 Pd   -0.03073   -0.03588    0.03293
 12 Pd    0.02927    0.00454    0.00031
 13 Pd   -0.02527   -0.00900    0.03126
 14 Pd   -0.01730   -0.00198    0.00830
 15 Pd    0.02108    0.00216    0.00910
 16 Pd    0.01358    0.00130   -0.02648
 17 Pd   -0.00572   -0.00973    0.02707
 18 Pd   -0.02516   -0.00228   -0.03693
 19 Pd    0.04894   -0.00350   -0.00487
 20 Pd   -0.02421    0.01573    0.04145
 21 Au    0.01032   -0.01731   -0.04206
 22 Pd    0.01895    0.04877    0.06102
 23 Pd   -0.00946   -0.01298    0.00170
 24 Pd    0.08282   -0.00247   -0.08442
 25 Pd    0.06318    0.07916   -0.00788
 26 Au    0.00680   -0.00411    0.05222
 27 Au    0.00022   -0.00144    0.13933
 28 Au    0.01225    0.00469    0.07891
 29 Pd    0.01518    0.00975    0.02818
 30 Pd    0.02812   -0.00368   -0.01072
 31 Pd    0.01317   -0.01023   -0.03228
 32 Au    0.00640    0.00491   -0.10649
 33 Au   -0.00181    0.01354   -0.07558
 34 Pd   -0.00550   -0.00016    0.02419
 35 Pd   -0.08868   -0.01258    0.05452
 36 Pd   -0.01454   -0.01856   -0.08190
 37 Au   -0.01076   -0.03670   -0.00872
 38 Pd    0.03766   -0.04243   -0.05587
 39 Au   -0.01276   -0.07872   -0.04399
 40 Pd   -0.00119   -0.02035   -0.07056
 41 Pd   -0.06025    0.00011    0.00446
 42 Pd   -0.01786    0.03669   -0.02284
 43 Pd   -0.02002   -0.03028    0.03997
 44 Pd   -0.01089   -0.00084    0.04160
 45 Pd    0.01626   -0.00910    0.02963
 46 Pd    0.03653   -0.02196    0.06184
 47 Pd    0.00226   -0.01351   -0.01410
 48 Au    0.01906    0.00200   -0.15454
 49 Pd   -0.01665    0.01115    0.03200
 50 Pd   -0.00898   -0.01672   -0.02097
 51 Au   -0.09546    0.06010    0.01196
 52 Pd    0.01931    0.09455    0.03235
 53 Au    0.04070    0.04331   -0.01051
 54 Pd   -0.01868    0.01331   -0.04421
 55 Pd   -0.00714    0.05708    0.05272
 56 Au    0.01999    0.02424   -0.00553
 57 Pd   -0.06531    0.09936   -0.10487
 58 Pd   -0.11816    0.01980   -0.08064
 59 Pd   -0.00451    0.05575    0.07303
 60 Pd   -0.01894   -0.01935    0.04479
 61 Pd    0.00351    0.02463    0.04789
 62 Pd   -0.00990   -0.02009    0.04442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.733456    0.016483    9.884310    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135115    2.479474   10.027963    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544426    0.019835   10.014028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.930731    2.473368   10.017675    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348933    3.293884   12.342730    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936567    0.857216   12.309812    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545109    3.283691   12.331603    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139339    0.843334   12.345296    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528996    1.680897   14.623314    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973103    4.112890   14.682617    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351036    1.686757   14.630972    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.739915    4.133935   14.696133    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222682    4.892613   16.907257    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793700    2.479845   16.938642    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.930885    2.472247   16.909419    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542586    4.908748   10.025049    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.967021    7.324869    9.968910    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.364959    4.928917   10.024502    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789320    7.343908    9.983196    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197711    8.185313   12.302303    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.782931    5.723320   12.342616    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.401004    8.174966   12.319618    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965617    5.685445   12.351249    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370276    6.501657   14.697092    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776642    9.016590   14.647690    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.190637    6.528798   14.618991    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.587624    9.026891   14.645198    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.378715    0.037152   17.099943    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.622528    7.339183   17.059883    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.506711    0.025417   16.969685    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776177    7.381973   16.903492    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.350799    0.010262    9.973325    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.764288    2.482997    9.884124    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.858392   -0.002150    9.878585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.318252    2.486554    9.988789    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.729261    3.278387   12.347667    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.317686    0.838362   12.324429    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.215697    3.299267   12.309692    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.767633    0.848227   12.305589    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.227666    1.658196   14.658003    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.650812    4.105465   14.648741    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.728741    1.650515   14.640037    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.133974    4.089428   14.619243    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520444    4.899705   16.904810    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123341    2.460689   16.927410    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721599    4.887341   16.947854    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305249    2.466507   16.963714    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213514    4.929526    9.990284    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.616121    7.359118    9.871362    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715384    4.897357   10.025321    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128257    7.328795    9.961960    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.558110    8.164085   12.300973    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130930    5.690980   12.327854    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.036727    8.179977   12.286972    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633683    5.729156   12.331985    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062116    6.505011   14.640588    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.486301    8.994369   14.679891    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.562111    6.509531   14.638581    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.994007    8.992792   14.661233    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.711118    0.006839   16.946816    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955900    7.375493   16.914730    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.901579   -0.003157   17.000368    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.154101    7.330600   16.973919    ( 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 16:38:36  -181.445312  -2.80
iter:   2 16:41:16  -181.716454  -3.13  -2.67
iter:   3 16:43:54  -181.560573c -3.39  -2.49
iter:   4 16:46:33  -181.251438c -4.07  -2.56
iter:   5 16:49:08  -181.248393c -4.81  -3.23
iter:   6 16:51:47  -181.246322c -4.81  -3.29
iter:   7 16:54:24  -181.244186c -5.24  -3.42
iter:   8 16:57:00  -181.243533c -5.30  -3.55
iter:   9 16:59:37  -181.243479c -5.85  -3.66
iter:  10 17:02:12  -181.243339c -5.80  -3.73
iter:  11 17:04:47  -181.244272c -5.82  -3.88
iter:  12 17:07:23  -181.243280c -6.13  -3.64
iter:  13 17:10:02  -181.242978c -6.55  -4.06c
iter:  14 17:12:37  -181.242890c -6.81  -4.15c
iter:  15 17:15:15  -181.242820c -6.79  -4.24c
iter:  16 17:17:52  -181.242728c -6.97  -4.33c
iter:  17 17:20:31  -181.242663c -7.11  -4.45c
iter:  18 17:23:08  -181.242765c -7.32  -4.41c
iter:  19 17:25:43  -181.242694c -7.61c -4.47c

Converged after 19 iterations.

Dipole moment: (-29.782709, -1.484351, 0.094843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -326.684223
Potential:      +56.186937
External:        +0.000000
XC:             +95.509509
Entropy (-ST):   -3.486114
Local:           -4.511860
--------------------------
Free energy:   -182.985751
Extrapolated:  -181.242694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50529    1.42729
  0   470     -0.49075    1.36611
  0   471     -0.46539    1.25157
  0   472     -0.45766    1.21505

  1   469     -0.45788    1.21607
  1   470     -0.44322    1.14522
  1   471     -0.43572    1.10833
  1   472     -0.42237    1.04197


Fermi level: -0.41397

No gap

Forces in eV/Ang:
  0 Au   -0.01628   -0.00301   -0.05176
  1 Pd   -0.01975   -0.00973    0.03237
  2 Pd    0.00096   -0.01291   -0.00326
  3 Pd    0.01776   -0.00388    0.00666
  4 Pd    0.04477   -0.06660    0.00431
  5 Pd    0.03806   -0.05738    0.03111
  6 Pd    0.01624   -0.00525    0.03093
  7 Pd   -0.02754   -0.03125   -0.02503
  8 Pd    0.00320   -0.06590   -0.01150
  9 Pd    0.01328   -0.02583    0.00681
 10 Pd    0.04732   -0.09270    0.01626
 11 Pd    0.04679   -0.05163   -0.00880
 12 Pd    0.04534    0.01644    0.00952
 13 Pd   -0.00231   -0.03652    0.02983
 14 Pd    0.01056   -0.03234    0.05328
 15 Pd    0.00552    0.01561    0.01033
 16 Pd   -0.02031    0.02983   -0.00259
 17 Pd    0.00833   -0.00696    0.01349
 18 Pd    0.01019    0.00122   -0.02484
 19 Pd    0.06261   -0.01144   -0.01994
 20 Pd    0.02819    0.02490    0.02291
 21 Au   -0.01317   -0.00577   -0.01420
 22 Pd    0.00529    0.07141    0.01264
 23 Pd    0.00324    0.07014   -0.02204
 24 Pd    0.00352    0.00356   -0.05119
 25 Pd    0.05254    0.02984   -0.00692
 26 Au    0.03742   -0.01959    0.02322
 27 Au    0.02038   -0.00863    0.07938
 28 Au    0.00860   -0.00189    0.05016
 29 Pd    0.00885   -0.00652    0.02377
 30 Pd    0.03167    0.01711    0.00672
 31 Pd    0.01219    0.00360   -0.01438
 32 Au    0.01290   -0.02166   -0.04438
 33 Au   -0.00422    0.00062   -0.02970
 34 Pd   -0.01318   -0.01666    0.01070
 35 Pd   -0.03863    0.00080    0.00508
 36 Pd   -0.02673   -0.03027   -0.07476
 37 Au   -0.01935   -0.01414   -0.00836
 38 Pd    0.02616   -0.02997   -0.06597
 39 Au   -0.01120   -0.03774   -0.00755
 40 Pd   -0.03618    0.00734   -0.03873
 41 Pd   -0.03981   -0.05243   -0.00577
 42 Pd   -0.01958    0.03542    0.00222
 43 Pd   -0.01447    0.01510    0.03863
 44 Pd    0.00352   -0.01142    0.03585
 45 Pd   -0.01691    0.01300    0.01576
 46 Pd   -0.01985   -0.01456    0.02382
 47 Pd   -0.00366   -0.00806   -0.00078
 48 Au    0.01292    0.01957   -0.06517
 49 Pd   -0.00956    0.00911    0.02225
 50 Pd    0.00002    0.01756   -0.01317
 51 Au   -0.03047    0.06390   -0.05230
 52 Pd   -0.02379    0.06400    0.00490
 53 Au   -0.01999    0.02587   -0.01286
 54 Pd   -0.01879    0.02335   -0.03360
 55 Pd   -0.02762    0.04282    0.02546
 56 Au   -0.01006    0.03448    0.02872
 57 Pd   -0.05437    0.08348   -0.00693
 58 Pd   -0.03265    0.01689   -0.03185
 59 Pd   -0.00531   -0.00272    0.00739
 60 Pd   -0.02253    0.00545    0.02109
 61 Pd   -0.02174    0.01125    0.00833
 62 Pd   -0.00454    0.01290    0.02753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.732956    0.015888    9.861412    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133423    2.480146   10.037529    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543664    0.018771   10.015414    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.930593    2.477508   10.019947    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358316    3.283848   12.344391    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942102    0.848200   12.317942    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551061    3.285102   12.341360    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133838    0.836294   12.341558    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531242    1.672833   14.619982    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977422    4.109896   14.692212    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357736    1.668388   14.636497    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.741085    4.126697   14.702685    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232191    4.892909   16.904302    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791829    2.475855   16.943803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.928578    2.468441   16.914119    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544836    4.910553   10.029901    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965739    7.326399    9.965079    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.365075    4.928084   10.031311    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788707    7.341831    9.975824    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209745    8.182073   12.294648    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.784659    5.725706   12.350334    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.399192    8.173485   12.312814    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968358    5.695300   12.360126    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368936    6.507235   14.700518    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778696    9.017562   14.637267    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201271    6.536509   14.617472    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.594615    9.023668   14.658016    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.381091    0.036992   17.132000    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.624616    7.338533   17.080664    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.506889    0.026739   16.976567    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.780997    7.385556   16.898929    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.350875    0.010937    9.966713    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.764364    2.482782    9.861354    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.858007   -0.001436    9.859759    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.318426    2.486240    9.991123    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.721353    3.277886   12.354507    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.315472    0.832063   12.306357    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.209242    3.295604   12.306460    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.772599    0.844482   12.289676    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.225600    1.650798   14.656327    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.645890    4.104947   14.640944    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.721699    1.643896   14.641099    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132192    4.095147   14.617346    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515208    4.898473   16.908421    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123312    2.459308   16.932641    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721862    4.885873   16.952153    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306659    2.463881   16.972141    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212828    4.928681    9.988706    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.617799    7.361051    9.840748    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.713979    4.898230   10.033586    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128062    7.326541    9.955347    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.551292    8.176629   12.289482    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129119    5.702729   12.330811    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.033815    8.184625   12.281348    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.630148    5.735295   12.323823    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057312    6.513844   14.649352    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.482508    9.000322   14.690442    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552554    6.523538   14.631965    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.986625    8.994709   14.653618    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710891    0.010488   16.951756    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951203    7.375457   16.917271    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.901722   -0.000181   17.009939    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.154817    7.328284   16.982879    ( 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 17:29:39  -181.772211  -2.50
iter:   2 17:32:22  -181.538308  -2.84  -2.45
iter:   3 17:35:06  -181.630136c -3.45  -2.68
iter:   4 17:37:49  -181.291355c -3.89  -2.50
iter:   5 17:40:32  -181.274281c -4.61  -3.00
iter:   6 17:43:12  -181.268889c -4.56  -3.17
iter:   7 17:45:53  -181.267114c -4.85  -3.31
iter:   8 17:48:35  -181.266095c -5.23  -3.43
iter:   9 17:51:17  -181.266112c -5.63  -3.51
iter:  10 17:54:01  -181.270965c -5.44  -3.55
iter:  11 17:56:43  -181.265348c -5.46  -3.39
iter:  12 17:59:23  -181.265126c -5.95  -3.72
iter:  13 18:02:06  -181.265149c -6.30  -3.82
iter:  14 18:04:48  -181.265005c -6.46  -3.89
iter:  15 18:07:32  -181.264942c -6.25  -3.97
iter:  16 18:10:15  -181.265540c -6.34  -4.03c
iter:  17 18:13:00  -181.264811c -6.64  -3.90
iter:  18 18:15:47  -181.264763c -6.89  -4.27c
iter:  19 18:18:34  -181.264773c -7.19  -4.36c
iter:  20 18:21:23  -181.264722c -7.18  -4.41c
iter:  21 18:24:10  -181.264710c -7.41c -4.51c

Converged after 21 iterations.

Dipole moment: (-29.328379, -2.276470, 0.094702) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -330.804831
Potential:      +59.554862
External:        +0.000000
XC:             +96.248848
Entropy (-ST):   -3.477315
Local:           -4.524931
--------------------------
Free energy:   -183.003367
Extrapolated:  -181.264710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50667    1.42055
  0   470     -0.49353    1.36500
  0   471     -0.46863    1.25256
  0   472     -0.46162    1.21946

  1   469     -0.46005    1.21197
  1   470     -0.44601    1.14405
  1   471     -0.43689    1.09915
  1   472     -0.42529    1.04142


Fermi level: -0.41700

No gap

Forces in eV/Ang:
  0 Au   -0.00687   -0.01124   -0.01485
  1 Pd   -0.01049   -0.00720    0.04082
  2 Pd    0.00812   -0.00220   -0.00680
  3 Pd    0.01587   -0.03221    0.03826
  4 Pd   -0.01434   -0.02185    0.01845
  5 Pd    0.00423   -0.01096   -0.01654
  6 Pd   -0.00531   -0.00280    0.00811
  7 Pd    0.00071    0.00298   -0.02730
  8 Pd   -0.02817   -0.02554    0.02621
  9 Pd    0.00412   -0.00863   -0.01804
 10 Pd    0.01631   -0.01156    0.02087
 11 Pd    0.03767   -0.00719   -0.02555
 12 Pd    0.03192    0.00928    0.00943
 13 Pd    0.01508   -0.02935    0.02686
 14 Pd    0.01803   -0.03852    0.03736
 15 Pd   -0.00227    0.00853    0.03907
 16 Pd   -0.01359    0.02447   -0.00658
 17 Pd    0.01102   -0.00150    0.02891
 18 Pd    0.01866    0.00714   -0.00158
 19 Pd   -0.00944    0.00230   -0.01840
 20 Pd    0.02312    0.01279    0.00687
 21 Au    0.02207    0.00565   -0.02540
 22 Pd   -0.00540    0.00602   -0.00174
 23 Pd    0.01870    0.03974   -0.02411
 24 Pd   -0.00252   -0.00576   -0.00793
 25 Pd   -0.00253   -0.00996    0.01292
 26 Au   -0.00281   -0.01803    0.02322
 27 Au    0.00702   -0.02189    0.04045
 28 Au    0.01046    0.01281    0.02871
 29 Pd    0.00858   -0.01774    0.00652
 30 Pd    0.02239    0.02761    0.00802
 31 Pd    0.00153    0.00729   -0.02624
 32 Au    0.01288   -0.01505   -0.00201
 33 Au   -0.00549   -0.00216   -0.03943
 34 Pd   -0.01596   -0.01184   -0.01404
 35 Pd    0.00881    0.00859   -0.00438
 36 Pd   -0.01868    0.00420   -0.03236
 37 Au    0.00583    0.00158   -0.01538
 38 Pd    0.01348   -0.01706   -0.03459
 39 Au    0.02130    0.00803   -0.00708
 40 Pd   -0.01542    0.00609    0.00392
 41 Pd   -0.00751   -0.01943   -0.01332
 42 Pd   -0.01498   -0.00000    0.03071
 43 Pd   -0.00334    0.02680    0.00001
 44 Pd    0.00591   -0.00529   -0.00935
 45 Pd   -0.02214    0.00413   -0.00879
 46 Pd   -0.03444   -0.00136   -0.01962
 47 Pd   -0.00817    0.00100    0.00202
 48 Au    0.00861    0.01163   -0.00272
 49 Pd   -0.00050    0.00887    0.00812
 50 Pd   -0.01063    0.03082   -0.01903
 51 Au   -0.01600    0.02181   -0.02321
 52 Pd   -0.02877    0.01344   -0.00209
 53 Au    0.00015   -0.00591   -0.00572
 54 Pd   -0.00127   -0.00057   -0.01466
 55 Pd   -0.02173    0.00263    0.00042
 56 Au   -0.00222    0.00011   -0.00122
 57 Pd   -0.01089    0.02000    0.04634
 58 Pd    0.00766    0.00800    0.00539
 59 Pd   -0.00688   -0.03716   -0.03718
 60 Pd   -0.01085    0.02186   -0.00486
 61 Pd   -0.01389   -0.00450    0.00118
 62 Pd   -0.00914    0.02807    0.02987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.732430    0.014108    9.850179    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132014    2.479858   10.046176    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544063    0.018358   10.015217    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931888    2.475918   10.025550    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359587    3.278738   12.347429    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944001    0.844160   12.319323    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553087    3.285858   12.346298    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132063    0.833891   12.336995    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529162    1.667695   14.622083    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979836    4.108131   14.694455    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361236    1.660994   14.641431    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.744406    4.124040   14.702937    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239236    4.893701   16.903905    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792752    2.471495   16.948899    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929319    2.462885   16.919205    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545594    4.911903   10.036914    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964342    7.329217    9.962298    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366196    4.927643   10.037966    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790176    7.341806    9.972846    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212058    8.181342   12.289527    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787072    5.727689   12.354289    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.401915    8.173602   12.306417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968898    5.698368   12.364115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370564    6.512098   14.699683    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780236    9.017055   14.632477    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.204464    6.538520   14.618696    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.596052    9.020540   14.666581    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.382272    0.034297   17.150149    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.626769    7.340122   17.092645    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.507994    0.025336   16.979905    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785246    7.390070   16.897599    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.350832    0.011914    9.960472    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.765715    2.481589    9.851431    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.857264   -0.001247    9.846481    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.316799    2.485155    9.990217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.719331    3.278601   12.357456    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.312840    0.830728   12.295879    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.207740    3.294225   12.303206    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.776095    0.841155   12.279886    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.227750    1.649004   14.654338    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.643046    4.104947   14.638579    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.718321    1.640434   14.640096    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129947    4.096779   14.620192    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.512762    4.900490   16.909079    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123795    2.458430   16.932890    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719912    4.885161   16.952678    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.303972    2.462807   16.973157    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211617    4.928560    9.988127    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.619445    7.362718    9.827436    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.713430    4.899599   10.037859    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126442    7.328748    9.950172    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.546080    8.183409   12.283514    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.125688    5.708505   12.332067    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.033870    8.185470   12.278486    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628903    5.737228   12.318966    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053277    6.517257   14.652998    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.481140    9.001968   14.693740    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548121    6.530477   14.634037    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.984056    8.996231   14.651103    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710022    0.008033   16.949710    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948319    7.377859   16.917556    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.900813    0.000432   17.014608    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.153935    7.330241   16.990290    ( 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 18:28:12  -181.465824  -3.00
iter:   2 18:31:02  -181.378295  -3.23  -2.67
iter:   3 18:33:50  -181.350013c -3.95  -2.88
iter:   4 18:36:38  -181.281291c -4.43  -2.84
iter:   5 18:39:26  -181.272939c -5.00  -3.19
iter:   6 18:42:15  -181.270923c -5.11  -3.43
iter:   7 18:45:05  -181.270041c -5.25  -3.55
iter:   8 18:47:50  -181.269730c -5.75  -3.69
iter:   9 18:50:30  -181.270041c -6.11  -3.75
iter:  10 18:53:14  -181.271394c -5.84  -3.80
iter:  11 18:55:57  -181.269841c -5.85  -3.56
iter:  12 18:58:40  -181.269676c -6.43  -3.98
iter:  13 19:01:22  -181.269698c -6.79  -4.09c
iter:  14 19:04:07  -181.269650c -6.97  -4.14c
iter:  15 19:06:53  -181.269730c -6.78  -4.22c
iter:  16 19:09:37  -181.269586c -6.82  -4.27c
iter:  17 19:12:17  -181.269586c -7.09  -4.15c
iter:  18 19:15:01  -181.269529c -7.38  -4.48c
iter:  19 19:17:44  -181.269520c -7.67c -4.59c

Converged after 19 iterations.

Dipole moment: (-29.035661, -2.107789, 0.093919) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -332.911075
Potential:      +61.306591
External:        +0.000000
XC:             +96.599551
Entropy (-ST):   -3.474397
Local:           -4.527388
--------------------------
Free energy:   -183.006719
Extrapolated:  -181.269520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50828    1.41995
  0   470     -0.49499    1.36371
  0   471     -0.47051    1.25316
  0   472     -0.46369    1.22097

  1   469     -0.46134    1.20975
  1   470     -0.44810    1.14567
  1   471     -0.43805    1.09618
  1   472     -0.42705    1.04143


Fermi level: -0.41876

No gap

Forces in eV/Ang:
  0 Au   -0.00108    0.00038    0.00039
  1 Pd   -0.00298   -0.00071    0.01704
  2 Pd    0.00468    0.00426   -0.01528
  3 Pd    0.01108   -0.01912    0.03155
  4 Pd   -0.01976    0.00052    0.02238
  5 Pd   -0.00811   -0.00015   -0.00018
  6 Pd   -0.02314   -0.00258    0.01756
  7 Pd    0.00896    0.02354   -0.00335
  8 Pd   -0.01777    0.00497    0.01811
  9 Pd   -0.00834    0.00067   -0.00962
 10 Pd   -0.00434    0.02512    0.01340
 11 Pd    0.01809    0.00553   -0.01741
 12 Pd    0.00275    0.01058    0.00951
 13 Pd    0.01567   -0.01504    0.00107
 14 Pd    0.01640   -0.01865    0.01269
 15 Pd   -0.00177    0.00125    0.03275
 16 Pd   -0.00873    0.00353    0.00268
 17 Pd    0.00221   -0.00311    0.02590
 18 Pd    0.02036    0.00061   -0.00132
 19 Pd   -0.00280    0.00850    0.00378
 20 Pd    0.01190   -0.00893   -0.00576
 21 Au   -0.02065    0.01328   -0.00520
 22 Pd   -0.01885    0.00164    0.00248
 23 Pd    0.00689    0.01150   -0.01893
 24 Pd   -0.01214   -0.00442    0.00154
 25 Pd   -0.02100   -0.02458    0.01790
 26 Au   -0.00205   -0.00352   -0.01295
 27 Au    0.00601   -0.01385    0.00452
 28 Au    0.00441    0.00174    0.01451
 29 Pd   -0.00149   -0.01180    0.00544
 30 Pd    0.00937    0.01130    0.01173
 31 Pd   -0.00341    0.00649   -0.01614
 32 Au   -0.00190    0.00086    0.02122
 33 Au    0.00055   -0.00399   -0.03294
 34 Pd   -0.00108   -0.00598   -0.02431
 35 Pd    0.02639    0.00714   -0.00414
 36 Pd    0.00510    0.00681   -0.00436
 37 Au    0.00349    0.00938   -0.01121
 38 Pd   -0.00965    0.01118   -0.00090
 39 Au    0.00021    0.01501   -0.00772
 40 Pd    0.00170    0.00823    0.00880
 41 Pd    0.01921    0.00108   -0.02304
 42 Pd    0.00108   -0.01027    0.01866
 43 Pd    0.01274    0.01519   -0.01282
 44 Pd   -0.00029   -0.00419   -0.01812
 45 Pd   -0.01103    0.00389   -0.01136
 46 Pd   -0.01897   -0.00271   -0.03000
 47 Pd   -0.00722    0.00999    0.00186
 48 Au   -0.00006    0.00085    0.02986
 49 Pd    0.00589    0.00247   -0.00918
 50 Pd   -0.00735    0.01985   -0.01495
 51 Au    0.03697   -0.02276   -0.00325
 52 Pd   -0.00649   -0.01856    0.01410
 53 Au   -0.02546   -0.00683    0.00610
 54 Pd    0.00242   -0.00373    0.00780
 55 Pd   -0.00738   -0.01575   -0.00906
 56 Au   -0.00634   -0.00290   -0.00125
 57 Pd    0.01675   -0.02548    0.03561
 58 Pd    0.02704   -0.00728   -0.01079
 59 Pd   -0.00271   -0.03001   -0.04175
 60 Pd    0.00822    0.01278   -0.01176
 61 Pd   -0.00861   -0.00553   -0.01619
 62 Pd   -0.01179    0.02225    0.01318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.732064    0.013657    9.848842    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131328    2.479523   10.049446    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544512    0.018591   10.013288    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933541    2.473521   10.029887    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357709    3.277812   12.350432    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943606    0.842999   12.319964    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551126    3.285781   12.349119    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132574    0.835647   12.335542    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527174    1.666684   14.624521    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979523    4.107628   14.693399    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361444    1.662122   14.643826    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747168    4.123932   14.700568    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240818    4.895224   16.905321    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794580    2.468846   16.950244    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.931471    2.459671   16.921860    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545599    4.912324   10.041691    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963166    7.330424    9.962100    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366712    4.927115   10.041919    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.792618    7.342122    9.972239    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212051    8.182322   12.289404    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788740    5.727336   12.354340    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.400498    8.175002   12.304562    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966923    5.699383   12.365034    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371778    6.514410   14.696789    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780004    9.016348   14.631308    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202925    6.536614   14.620948    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.595827    9.019558   14.666465    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.383120    0.032061   17.153282    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.627730    7.340817   17.095828    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.508352    0.023601   16.980989    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787319    7.392041   16.899081    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.350733    0.012677    9.957580    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.766040    2.481247    9.852576    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.857140   -0.001562    9.841028    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.316063    2.484102    9.987490    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.721259    3.279465   12.357514    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.312584    0.831373   12.293448    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.208216    3.294785   12.301446    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.775980    0.841240   12.278122    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.228255    1.649821   14.652661    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642760    4.105736   14.638724    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.719356    1.639995   14.637239    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129348    4.096137   14.622874    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.513836    4.902574   16.908284    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123794    2.457811   16.931209    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718230    4.885640   16.951552    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.301319    2.462181   16.970070    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210626    4.929469    9.988224    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.619977    7.363199    9.828925    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.713814    4.900309   10.037442    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.125190    7.331696    9.947803    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.548290    8.182373   12.282752    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124370    5.708174   12.333927    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.031741    8.185124   12.278922    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628899    5.736934   12.318806    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051746    6.516405   14.652663    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.480691    9.001959   14.693317    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548746    6.529651   14.637917    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.985594    8.995975   14.649026    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709444    0.004372   16.945027    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948657    7.379641   16.916786    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.899447    0.000013   17.013390    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.152192    7.333312   16.993125    ( 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 19:21:41  -181.294539  -3.70
iter:   2 19:24:28  -181.368239  -4.03  -3.15
iter:   3 19:27:13  -181.293868c -4.29  -2.81
iter:   4 19:29:58  -181.272712c -5.07  -3.15
iter:   5 19:32:42  -181.272213c -5.63  -3.69
iter:   6 19:35:23  -181.271908c -5.89  -3.83
iter:   7 19:37:46  -181.271814c -6.03  -3.94
iter:   8 19:40:05  -181.271803c -6.35  -4.08c
iter:   9 19:42:24  -181.271966c -6.66  -4.18c
iter:  10 19:44:43  -181.271862c -6.70  -4.22c
iter:  11 19:47:01  -181.271965c -6.77  -4.10c
iter:  12 19:49:10  -181.271956c -7.14  -4.43c
iter:  13 19:51:13  -181.271961c -7.50c -4.54c

Converged after 13 iterations.

Dipole moment: (-28.909340, -1.687910, 0.093134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -332.862622
Potential:      +61.262147
External:        +0.000000
XC:             +96.591566
Entropy (-ST):   -3.474986
Local:           -4.525558
--------------------------
Free energy:   -183.009454
Extrapolated:  -181.271961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50948    1.42278
  0   470     -0.49539    1.36323
  0   471     -0.47081    1.25216
  0   472     -0.46428    1.22135

  1   469     -0.46164    1.20874
  1   470     -0.44884    1.14681
  1   471     -0.43888    1.09773
  1   472     -0.42772    1.04221


Fermi level: -0.41927

No gap

Forces in eV/Ang:
  0 Au    0.00572    0.00021    0.00142
  1 Pd    0.00523    0.00440   -0.01028
  2 Pd   -0.00334    0.00298   -0.01201
  3 Pd    0.00072    0.00665    0.01032
  4 Pd   -0.00943    0.01331    0.01419
  5 Pd   -0.00632    0.00858    0.00587
  6 Pd   -0.00448   -0.00339    0.00124
  7 Pd    0.00955   -0.00116    0.00301
  8 Pd    0.01367    0.00652    0.01476
  9 Pd   -0.00029    0.00227    0.01311
 10 Pd   -0.01332    0.02057    0.00138
 11 Pd   -0.00635    0.00544    0.00278
 12 Pd   -0.01614   -0.00117    0.00855
 13 Pd    0.00523    0.00125   -0.00801
 14 Pd    0.00487    0.00251   -0.00200
 15 Pd    0.00238   -0.00110    0.00826
 16 Pd    0.00462   -0.01445   -0.00451
 17 Pd   -0.00859    0.00197    0.00603
 18 Pd   -0.00090   -0.00008    0.00569
 19 Pd   -0.02718    0.00315    0.01517
 20 Pd   -0.01016    0.00571   -0.00877
 21 Au    0.01159    0.00210   -0.01199
 22 Pd    0.00153   -0.01175    0.00012
 23 Pd    0.00124   -0.01274   -0.00498
 24 Pd    0.00141   -0.00602    0.00019
 25 Pd   -0.01310   -0.00613    0.00589
 26 Au   -0.00249    0.00317   -0.00171
 27 Au   -0.00329   -0.00093   -0.00683
 28 Au    0.00166    0.00015    0.00359
 29 Pd    0.00084    0.00246   -0.00240
 30 Pd   -0.00337   -0.00662    0.00882
 31 Pd    0.00019    0.00221    0.00189
 32 Au   -0.00593    0.00611    0.01468
 33 Au   -0.00122   -0.00195   -0.01541
 34 Pd    0.00421    0.00317   -0.01225
 35 Pd   -0.00318    0.00538   -0.01652
 36 Pd   -0.00144    0.01280    0.00512
 37 Au    0.00877   -0.00153   -0.01084
 38 Pd   -0.00723   -0.00363    0.01797
 39 Au   -0.00711   -0.00021   -0.01512
 40 Pd    0.00499    0.00042    0.00724
 41 Pd    0.00697    0.00707   -0.00807
 42 Pd    0.00632   -0.00119    0.01572
 43 Pd    0.01357   -0.00160   -0.00129
 44 Pd   -0.00672   -0.00213   -0.00210
 45 Pd    0.00654   -0.00150   -0.00064
 46 Pd    0.00772   -0.00725   -0.01728
 47 Pd   -0.00130    0.00766   -0.00543
 48 Au   -0.00179   -0.00582    0.02180
 49 Pd    0.00587    0.00198   -0.01136
 50 Pd    0.00089    0.00149    0.00878
 51 Au   -0.00969   -0.00930   -0.00134
 52 Pd    0.00049   -0.00360    0.00485
 53 Au    0.01538    0.00123    0.00267
 54 Pd    0.00198   -0.00759    0.01510
 55 Pd    0.00793   -0.00429   -0.00291
 56 Au   -0.00207   -0.00636   -0.01510
 57 Pd    0.00812   -0.02167    0.01732
 58 Pd    0.00433   -0.00136   -0.00693
 59 Pd   -0.00295    0.00482   -0.01707
 60 Pd    0.00798   -0.00161   -0.00428
 61 Pd    0.00586    0.00004   -0.01913
 62 Pd   -0.00121   -0.00100   -0.00500

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    68.223    68.222   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    317.034   317.034   1.1% |
Hamiltonian:                                41.879     0.154   0.0% |
 Atomic:                                    12.099    10.475   0.0% |
  XC Correction:                             1.624     1.624   0.0% |
 Calculate atomic Hamiltonians:             22.689    22.689   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.103     0.103   0.0% |
 XC 3D grid:                                 6.807     6.807   0.0% |
LCAO initialization:                       263.070     0.381   0.0% |
 LCAO eigensolver:                           9.874     0.003   0.0% |
  Calculate projections:                     0.155     0.155   0.0% |
  DenseAtomicCorrection:                     0.104     0.104   0.0% |
  Distribute overlap matrix:                 0.032     0.032   0.0% |
  Orbital Layouts:                           1.451     1.451   0.0% |
  Potential matrix:                          8.046     8.046   0.0% |
  Sum over cells:                            0.083     0.083   0.0% |
 LCAO to grid:                             250.438   250.438   0.9% |
 Set positions (LCAO WFS):                   2.376     0.672   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.271     1.271   0.0% |
  ST tci:                                    0.348     0.348   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.804     0.804   0.0% |
Redistribute:                                0.088     0.088   0.0% |
SCF-cycle:                               27444.125  1760.138   6.2% |-|
 Davidson:                               22872.886  4405.708  15.6% |-----|
  Apply H:                                2126.882  2093.952   7.4% |--|
   HMM T:                                   32.930    32.930   0.1% |
  Subspace diag:                          3818.401     0.054   0.0% |
   calc_h_matrix:                         2739.923   654.820   2.3% ||
    Apply H:                              2085.102  2052.149   7.3% |--|
     HMM T:                                 32.953    32.953   0.1% |
   diagonalize:                            100.261   100.261   0.4% |
   rotate_psi:                             978.164   978.164   3.5% ||
  calc. matrices:                         8351.793  4135.079  14.6% |-----|
   Apply H:                               4216.714  4151.478  14.7% |-----|
    HMM T:                                  65.236    65.236   0.2% |
  diagonalize:                            2432.620  2432.620   8.6% |--|
  rotate_psi:                             1737.481  1737.481   6.2% |-|
 Density:                                 1788.964     0.011   0.0% |
  Atomic density matrices:                   5.119     5.119   0.0% |
  Mix:                                     659.541   659.541   2.3% ||
  Multipole moments:                         0.217     0.217   0.0% |
  Pseudo density:                         1124.075  1124.066   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              940.175     3.808   0.0% |
  Atomic:                                  240.442   203.251   0.7% |
   XC Correction:                           37.191    37.191   0.1% |
  Calculate atomic Hamiltonians:           528.606   528.606   1.9% ||
  Communicate:                               0.734     0.734   0.0% |
  Poisson:                                   2.230     2.230   0.0% |
  XC 3D grid:                              164.355   164.355   0.6% |
 Orthonormalize:                            81.964     0.004   0.0% |
  calc_s_matrix:                            13.732    13.732   0.0% |
  inverse-cholesky:                          2.447     2.447   0.0% |
  projections:                              45.053    45.053   0.2% |
  rotate_psi_s:                             20.727    20.727   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.663   111.663   0.4% |
-------------------------------------------------------------------
Total:                                             28246.888 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:51:45 2023
