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

User:   lacmarco@node505.cluster
Date:   Mon Mar 27 12:13:24 2023
Arch:   x86_64
Pid:    35451
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: -13198383.377742

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: 253.42 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Pd     Au               
                 Pd     Pd    Au     PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Pd     Pd    APd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Au    PPd    PPd    PPd    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Au    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 Pd     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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     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 Pd     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 Au     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 Pd    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 Pd    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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Pd     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 Pd    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 Au    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 Au     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 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 12:20:52  -235.846990
iter:   2 12:23:45  -220.418508  -1.31  -1.20
iter:   3 12:26:32  -234.581220  -1.34  -1.26
iter:   4 12:29:19  -207.444424  -1.16  -1.24
iter:   5 12:32:07  -197.450113  -0.75  -1.39
iter:   6 12:34:52  -189.221960  -1.84  -1.71
iter:   7 12:37:38  -184.406260  -2.04  -1.79
iter:   8 12:40:26  -183.242243  -2.38  -1.85
iter:   9 12:43:14  -183.585916  -2.03  -1.93
iter:  10 12:46:03  -183.002726  -2.63  -2.03
iter:  11 12:48:52  -182.019090  -3.05  -2.03
iter:  12 12:51:41  -181.823550  -3.14  -2.16
iter:  13 12:54:29  -181.617002c -3.03  -2.25
iter:  14 12:57:20  -181.587424c -3.38  -2.43
iter:  15 13:00:09  -181.571885c -3.67  -2.53
iter:  16 13:02:57  -181.708798c -3.75  -2.61
iter:  17 13:05:46  -181.482773c -3.79  -2.51
iter:  18 13:08:35  -181.459815c -3.92  -2.78
iter:  19 13:11:24  -181.443687c -4.20  -2.95
iter:  20 13:14:12  -181.441048c -4.64  -3.09
iter:  21 13:17:01  -181.440009c -4.85  -3.16
iter:  22 13:19:50  -181.468577c -4.75  -3.18
iter:  23 13:22:38  -181.437860c -4.82  -3.00
iter:  24 13:25:28  -181.437012c -5.27  -3.31
iter:  25 13:28:18  -181.436578c -5.62  -3.35
iter:  26 13:31:07  -181.436786c -5.85  -3.42
iter:  27 13:33:55  -181.436504c -5.85  -3.48
iter:  28 13:36:41  -181.442204c -5.46  -3.55
iter:  29 13:39:28  -181.436502c -5.73  -3.39
iter:  30 13:42:14  -181.436294c -6.24  -3.72
iter:  31 13:45:04  -181.436225c -6.08  -3.79
iter:  32 13:47:55  -181.436370c -6.29  -3.91
iter:  33 13:50:46  -181.436123c -6.51  -3.99
iter:  34 13:53:36  -181.436429c -6.71  -4.08c
iter:  35 13:56:28  -181.435950c -6.83  -4.00c
iter:  36 13:59:19  -181.435839c -6.75  -4.15c
iter:  37 14:02:11  -181.435733c -6.95  -4.32c
iter:  38 14:05:02  -181.435731c -7.44c -4.43c

Converged after 38 iterations.

Dipole moment: (-29.406672, 2.376509, 0.050413) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -308.093468
Potential:      +36.708272
External:        +0.000000
XC:             +96.393663
Entropy (-ST):   -3.593605
Local:           -4.647396
--------------------------
Free energy:   -183.232534
Extrapolated:  -181.435731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50094    1.38815
  0   473     -0.49275    1.35283
  0   474     -0.47326    1.26475
  0   475     -0.44973    1.15237

  1   472     -0.45001    1.15375
  1   473     -0.43693    1.08933
  1   474     -0.41305    0.97020
  1   475     -0.40122    0.91126


Fermi level: -0.41901

No gap

Forces in eV/Ang:
  0 Pd   -0.14668   -0.02862    0.09977
  1 Pd    0.02183    0.06294   -0.03106
  2 Au   -0.08355    0.18049   -0.43460
  3 Pd   -0.05399    0.10016    0.05524
  4 Pd   -0.11920    0.08150    0.25553
  5 Pd    0.06039    0.10127    0.22894
  6 Pd    0.26883   -0.01234   -0.13991
  7 Pd    0.10209   -0.15379    0.03723
  8 Pd    0.29517   -0.12075   -0.04585
  9 Pd    0.26347    0.09208    0.13237
 10 Pd   -0.20528    0.15338   -0.16755
 11 Pd   -0.11763    0.20668   -0.00904
 12 Pd    0.00779   -0.02822   -0.17229
 13 Au   -0.05081    0.09651    0.24610
 14 Pd   -0.14689   -0.06986   -0.22076
 15 Pd    0.04651   -0.00422    0.11881
 16 Pd    0.02567   -0.00461    0.13074
 17 Pd   -0.04835    0.12282    0.08896
 18 Pd   -0.20265   -0.13833    0.06748
 19 Pd   -0.14719   -0.04046    0.36033
 20 Pd   -0.03670    0.00190    0.12442
 21 Pd    0.04439   -0.07272   -0.13756
 22 Pd    0.02245   -0.01001    0.06144
 23 Pd    0.08221   -0.30060    0.12183
 24 Pd    0.20311   -0.16401   -0.04591
 25 Pd   -0.34553   -0.09253   -0.18131
 26 Pd   -0.28311    0.28962   -0.25827
 27 Pd   -0.14268    0.21751    0.12834
 28 Au   -0.34788    0.03313    0.64768
 29 Pd   -0.03576    0.09642   -0.07727
 30 Pd   -0.07437    0.07077   -0.22721
 31 Pd    0.13754    0.02304    0.02132
 32 Au   -0.00381    0.00601   -0.41814
 33 Pd    0.05477   -0.11904    0.08396
 34 Pd    0.05923   -0.04811   -0.03934
 35 Au   -0.12449    0.05712   -0.41043
 36 Pd   -0.13860   -0.11853   -0.26345
 37 Pd   -0.05900    0.06546    0.13293
 38 Pd   -0.00723   -0.02294    0.04610
 39 Pd   -0.09778    0.24925   -0.18011
 40 Pd   -0.43649    0.04397    0.09320
 41 Au   -0.00667   -0.13525    0.20441
 42 Au    0.37810    0.03698    0.19437
 43 Pd    0.11179   -0.06251   -0.06785
 44 Pd    0.11413   -0.03701    0.13258
 45 Pd   -0.08653   -0.23383    0.23208
 46 Pd   -0.00209    0.08288    0.06211
 47 Pd   -0.05301    0.01782    0.04012
 48 Au    0.10370   -0.17885   -0.44754
 49 Pd    0.05969   -0.00728   -0.03625
 50 Pd    0.11647    0.01350    0.09376
 51 Pd    0.03718   -0.07709   -0.27136
 52 Pd    0.18945    0.15558   -0.26853
 53 Pd    0.06332    0.08663   -0.05172
 54 Pd   -0.17307   -0.01862    0.03421
 55 Au   -0.24469   -0.17666   -0.44183
 56 Au   -0.09025    0.37612   -0.25024
 57 Pd    0.43118   -0.24796   -0.18129
 58 Au    0.15120   -0.20836   -0.00767
 59 Pd    0.08357   -0.10387    0.14712
 60 Pd    0.11576   -0.06050   -0.07430
 61 Pd    0.11930    0.05935    0.22772
 62 Au    0.32735   -0.07677    0.85036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687604   -0.002862   10.009977    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123219    2.463666    9.996894    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531445    0.018049    9.956540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953166    2.467388   10.005524    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365409    3.284646   12.342385    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964604    0.829251   12.339727    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566684    3.275262   12.302842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131245    0.803745   12.320556    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569318    1.626173   14.629080    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984912    4.104828   14.646902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356802    1.653586   14.616910    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784331    4.116288   14.632761    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215638    4.911922   16.933269    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.791013    2.467023   16.975107    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943876    2.450387   16.928422    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544451    4.914322   10.011881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961132    7.371655   10.013074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372495    4.927026   10.008896    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775829    7.358283   10.006748    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.200139    8.187194   12.352866    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792424    5.734058   12.329275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381769    8.183968   12.303076    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960810    5.732867   12.322977    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385551    6.522932   14.645848    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.816405    8.993964   14.629075    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.180305    6.543739   14.615534    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.605311    9.039326   14.607838    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363061    0.021751   16.963332    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.598835    7.375430   17.015266    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536224    0.009642   16.942770    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788657    7.379194   16.927776    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391083    0.002304   10.002132    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.795712    2.457974    9.958186    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.870220   -0.011904   10.008396    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289431    2.452561    9.996066    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.689823    3.282208   12.275790    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.269648    0.807271   12.290488    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208958    3.283042   12.330125    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795370    0.816830   12.321442    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205080    1.663173   14.615654    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.589974    4.100017   14.642985    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.701605    1.624723   14.654107    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.158847    4.099318   14.653103    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.550980    4.908493   16.943712    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132449    2.453671   16.963755    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693619    4.891361   16.973706    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283299    2.465660   16.956709    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.209557    4.916526   10.004012    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.643993    7.354231    9.955246    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708241    4.914016    9.996375    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132683    7.373466   10.009376    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.543519    8.183531   12.289696    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.139981    5.749426   12.289980    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058719    8.199903   12.311660    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.616316    5.732006   12.320254    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.027918    6.535326   14.589483    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.462126    9.047976   14.608641    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.582918    6.528196   14.615536    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973685    8.989528   14.632898    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710629   -0.010387   16.965210    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.970141    7.366066   16.943068    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.876673    0.005935   16.973270    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.153771    7.364439   17.035534    ( 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 14:09:08  -191.377841  -1.43
iter:   2 14:11:59  -194.627843  -1.57  -1.86
iter:   3 14:14:50  -189.673313  -1.94  -1.79
iter:   4 14:17:43  -182.933856  -2.44  -1.90
iter:   5 14:20:34  -182.150306  -2.95  -2.26
iter:   6 14:23:26  -181.937577  -3.24  -2.47
iter:   7 14:26:16  -181.822805c -3.42  -2.57
iter:   8 14:29:06  -181.773268c -3.68  -2.74
iter:   9 14:31:58  -181.764929c -3.89  -2.89
iter:  10 14:34:50  -181.760362c -4.50  -2.99
iter:  11 14:37:44  -181.754446c -4.88  -3.05
iter:  12 14:40:36  -181.753726c -4.83  -3.13
iter:  13 14:43:26  -181.758345c -4.80  -3.16
iter:  14 14:46:18  -181.748909c -4.99  -3.17
iter:  15 14:49:10  -181.748934c -5.43  -3.36
iter:  16 14:51:59  -181.749634c -5.65  -3.40
iter:  17 14:54:50  -181.748502c -5.53  -3.41
iter:  18 14:57:40  -181.748306c -5.58  -3.53
iter:  19 15:00:32  -181.749120c -5.68  -3.57
iter:  20 15:03:24  -181.747559c -5.96  -3.57
iter:  21 15:06:17  -181.747533c -6.13  -3.73
iter:  22 15:09:09  -181.747908c -6.07  -3.79
iter:  23 15:12:02  -181.747339c -6.09  -3.77
iter:  24 15:14:53  -181.747324c -6.29  -3.92
iter:  25 15:17:43  -181.747578c -6.69  -3.98
iter:  26 15:20:32  -181.747306c -6.84  -3.96
iter:  27 15:23:23  -181.747420c -6.81  -4.07c
iter:  28 15:26:13  -181.747550c -6.99  -4.12c
iter:  29 15:29:05  -181.747435c -7.10  -4.12c
iter:  30 15:31:55  -181.747468c -7.43c -4.24c

Converged after 30 iterations.

Dipole moment: (-23.105290, 0.802185, 0.043763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -321.087792
Potential:      +47.533790
External:        +0.000000
XC:             +98.201960
Entropy (-ST):   -3.605950
Local:           -4.592452
--------------------------
Free energy:   -183.550443
Extrapolated:  -181.747468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50453    1.37696
  0   473     -0.49818    1.34942
  0   474     -0.47910    1.26305
  0   475     -0.46036    1.17388

  1   472     -0.45291    1.13754
  1   473     -0.44220    1.08465
  1   474     -0.42176    0.98265
  1   475     -0.40766    0.91239


Fermi level: -0.42523

No gap

Forces in eV/Ang:
  0 Pd   -0.03936   -0.00719    0.03786
  1 Pd    0.02296    0.01558   -0.04193
  2 Au    0.01940   -0.03932   -0.14866
  3 Pd    0.03867    0.04221    0.04972
  4 Pd    0.06215    0.04429    0.00653
  5 Pd    0.00969   -0.00183   -0.11978
  6 Pd    0.03020    0.00505    0.03166
  7 Pd    0.03477   -0.01817    0.03003
  8 Pd   -0.01646    0.06279   -0.05826
  9 Pd    0.17689    0.01893    0.12692
 10 Pd    0.02417    0.15916    0.02951
 11 Pd   -0.11760    0.01905    0.08888
 12 Pd   -0.03867    0.02268   -0.08749
 13 Au   -0.04938    0.03851    0.05997
 14 Pd   -0.08180   -0.02063   -0.12189
 15 Pd    0.04807    0.01074    0.03457
 16 Pd    0.00797   -0.03423    0.03725
 17 Pd   -0.02914    0.02483    0.12141
 18 Pd   -0.00880   -0.02646    0.08097
 19 Pd    0.02463   -0.01638   -0.13065
 20 Pd   -0.07922   -0.03125    0.00326
 21 Pd    0.00667   -0.07162    0.01903
 22 Pd    0.09291   -0.00741    0.02556
 23 Pd    0.04849   -0.12967    0.07912
 24 Pd   -0.03589   -0.05650    0.00520
 25 Pd   -0.06541    0.00513    0.04690
 26 Pd    0.00063   -0.07934    0.04675
 27 Pd   -0.05252    0.01936   -0.02657
 28 Au    0.02997    0.00756    0.15793
 29 Pd   -0.04309    0.04867   -0.03559
 30 Pd   -0.07127    0.03025   -0.13816
 31 Pd    0.02083    0.01153    0.04994
 32 Au   -0.00655    0.03021   -0.14385
 33 Pd   -0.00772   -0.03859   -0.01720
 34 Pd   -0.04194   -0.02936   -0.09696
 35 Au    0.06885   -0.00480    0.15739
 36 Pd   -0.02503   -0.04029    0.00334
 37 Pd   -0.14495    0.00295   -0.05581
 38 Pd   -0.01609    0.13650   -0.14199
 39 Pd   -0.05338    0.08996   -0.01499
 40 Pd   -0.03062   -0.03646   -0.00149
 41 Au    0.04443    0.06189   -0.04429
 42 Au   -0.01430   -0.10054   -0.10869
 43 Pd    0.11214   -0.01952    0.03309
 44 Pd    0.05682   -0.04764    0.08124
 45 Pd   -0.03351   -0.00705    0.04029
 46 Pd   -0.00864    0.00307    0.04163
 47 Pd   -0.03848   -0.02272    0.06289
 48 Au   -0.03277    0.01996   -0.16670
 49 Pd    0.03029    0.03178   -0.08923
 50 Pd    0.04942    0.01316   -0.03007
 51 Pd    0.05117   -0.02316   -0.01567
 52 Pd    0.06760   -0.01899   -0.06883
 53 Pd   -0.08020    0.03041   -0.13281
 54 Pd   -0.11740    0.03849   -0.13675
 55 Au    0.00208    0.10622    0.20259
 56 Au   -0.01785   -0.11974    0.20397
 57 Pd    0.01713    0.05316   -0.01673
 58 Au    0.01221   -0.06011   -0.04984
 59 Pd    0.05912   -0.06270    0.09692
 60 Pd    0.09148   -0.05878   -0.02868
 61 Pd    0.04879    0.04424    0.01891
 62 Au   -0.02258   -0.01866    0.17526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680915   -0.004114   10.015747    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126097    2.466392    9.991781    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532237    0.016625    9.933196    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956552    2.473643   10.011882    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370330    3.290830   12.347213    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966642    0.830678   12.330230    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574329    3.275619   12.304075    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136713    0.799273   12.324458    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.572254    1.631140   14.621933    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.008611    4.108391   14.662996    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356160    1.673564   14.617463    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769500    4.121708   14.642394    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211509    4.913964   16.920872    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784763    2.472812   16.985663    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.932514    2.446993   16.911461    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550489    4.915436   10.017596    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962421    7.367815   10.019275    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368511    4.931733   10.023684    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.771601    7.353147   10.016742    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.200482    8.184741   12.344285    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783117    5.730650   12.331634    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383216    8.174919   12.302958    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971393    5.731891   12.326777    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.392208    6.503831   14.656512    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.815722    8.985110   14.628908    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.167552    6.542815   14.617779    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.600828    9.035253   14.608829    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.354988    0.027379   16.962472    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.596539    7.376794   17.043057    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.530909    0.016548   16.937612    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.779620    7.383660   16.908922    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.395587    0.003943   10.007970    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.794930    2.461394    9.935635    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.870252   -0.018064   10.007854    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285769    2.448557    9.984765    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.695397    3.282599   12.286507    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264665    0.800933   12.286619    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.192061    3.284419   12.326123    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793484    0.831479   12.306561    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.197635    1.677079   14.611108    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.579587    4.096713   14.644320    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.706386    1.629358   14.652521    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.163354    4.088851   14.644269    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.565115    4.905340   16.946262    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.140536    2.447834   16.974826    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688541    4.886825   16.981871    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282315    2.467331   16.962287    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.204471    4.914313   10.011577    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.642055    7.353552    9.929709    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.712532    4.917395    9.985975    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139993    7.375131   10.007575    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549746    8.179744   12.283608    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.150465    5.749838   12.278089    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050913    8.204641   12.296217    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.600616    5.735942   12.305759    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.024211    6.544172   14.604667    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.458711    9.040850   14.627058    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.591737    6.530058   14.610781    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.977460    8.979564   14.627291    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718478   -0.018956   16.978240    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.982067    7.358626   16.938717    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.883960    0.011757   16.979013    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.156550    7.361151   17.068491    ( 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 15:36:07  -184.503794  -2.10
iter:   2 15:38:58  -186.436356  -2.04  -2.12
iter:   3 15:41:50  -185.186293  -2.40  -2.01
iter:   4 15:44:41  -182.015247  -2.97  -2.07
iter:   5 15:47:33  -181.854743  -3.71  -2.65
iter:   6 15:50:25  -181.824054c -4.03  -2.90
iter:   7 15:53:22  -181.813915c -4.44  -3.02
iter:   8 15:56:17  -181.806248c -4.33  -3.12
iter:   9 15:59:13  -181.805055c -4.76  -3.28
iter:  10 16:02:12  -181.803659c -5.28  -3.37
iter:  11 16:05:08  -181.808673c -5.19  -3.46
iter:  12 16:08:04  -181.803917c -5.45  -3.35
iter:  13 16:11:01  -181.802698c -5.64  -3.49
iter:  14 16:13:58  -181.802226c -5.70  -3.67
iter:  15 16:16:57  -181.802415c -6.27  -3.75
iter:  16 16:19:55  -181.802117c -6.40  -3.81
iter:  17 16:22:53  -181.802568c -6.04  -3.86
iter:  18 16:25:51  -181.802395c -6.12  -3.83
iter:  19 16:28:47  -181.801862c -6.25  -3.74
iter:  20 16:31:44  -181.801757c -6.67  -4.12c
iter:  21 16:34:46  -181.801904c -6.62  -4.19c
iter:  22 16:37:45  -181.801771c -7.04  -4.30c
iter:  23 16:40:44  -181.801859c -7.16  -4.35c
iter:  24 16:43:44  -181.801758c -7.31  -4.39c
iter:  25 16:46:41  -181.801841c -7.50c -4.30c

Converged after 25 iterations.

Dipole moment: (-22.338657, 0.223377, 0.042112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -323.690330
Potential:      +49.572072
External:        +0.000000
XC:             +98.807769
Entropy (-ST):   -3.604042
Local:           -4.689331
--------------------------
Free energy:   -183.603862
Extrapolated:  -181.801841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50688    1.36983
  0   473     -0.50088    1.34368
  0   474     -0.48141    1.25512
  0   475     -0.46627    1.18309

  1   472     -0.45522    1.12923
  1   473     -0.44498    1.07857
  1   474     -0.42554    0.98156
  1   475     -0.41060    0.90710


Fermi level: -0.42923

No gap

Forces in eV/Ang:
  0 Pd    0.02133    0.00171    0.02255
  1 Pd   -0.00272   -0.00109    0.00686
  2 Au    0.00345   -0.02989   -0.07425
  3 Pd    0.03745    0.00663    0.01136
  4 Pd    0.03766   -0.00680   -0.06557
  5 Pd   -0.00724   -0.02170   -0.09977
  6 Pd    0.01320    0.01184    0.04377
  7 Pd    0.01747   -0.01234   -0.03313
  8 Pd   -0.04285    0.01586   -0.07716
  9 Pd   -0.02392    0.04783    0.08327
 10 Pd    0.07706   -0.04017    0.00624
 11 Pd    0.01777   -0.03586    0.09513
 12 Pd   -0.03278    0.03612   -0.01601
 13 Au   -0.03189    0.00120    0.04428
 14 Pd   -0.02927   -0.00885   -0.00726
 15 Pd    0.03195   -0.00506   -0.01427
 16 Pd    0.01032   -0.02103   -0.03124
 17 Pd   -0.00389   -0.01793    0.03517
 18 Pd    0.03511    0.01443    0.02017
 19 Pd    0.03773    0.00797   -0.15934
 20 Pd   -0.01258   -0.00686    0.01387
 21 Pd    0.02064   -0.02281    0.06291
 22 Pd    0.02426   -0.01759    0.06654
 23 Pd   -0.02782   -0.00573    0.04593
 24 Pd   -0.06600    0.02965   -0.03714
 25 Pd    0.09618    0.01480    0.02161
 26 Pd    0.04408   -0.06877    0.04946
 27 Pd   -0.01104   -0.01958   -0.02568
 28 Au    0.03327    0.01210    0.07494
 29 Pd   -0.01979   -0.01031   -0.01536
 30 Pd   -0.00138   -0.00081   -0.01275
 31 Pd   -0.01516    0.00907   -0.02502
 32 Au   -0.01225    0.02443   -0.11358
 33 Pd   -0.01893   -0.00215   -0.05698
 34 Pd   -0.00268    0.00757   -0.01156
 35 Au   -0.03107    0.00779    0.01195
 36 Pd    0.01328    0.03488    0.06408
 37 Pd   -0.02784   -0.00406   -0.07429
 38 Pd   -0.00967    0.02447   -0.00795
 39 Pd   -0.02298   -0.04819    0.02064
 40 Pd    0.06221    0.03024   -0.05304
 41 Au   -0.02976   -0.04235    0.02891
 42 Au   -0.01565    0.07251    0.00749
 43 Pd    0.03485    0.00571   -0.01012
 44 Pd   -0.01654    0.00477    0.03463
 45 Pd    0.02869    0.01869   -0.03202
 46 Pd    0.00743   -0.02545    0.00960
 47 Pd   -0.02169   -0.01966    0.00301
 48 Au   -0.02099    0.03166   -0.12239
 49 Pd    0.00698   -0.00560   -0.03412
 50 Pd   -0.00247    0.00749   -0.06783
 51 Pd   -0.03961    0.02567    0.08336
 52 Pd   -0.04838   -0.00767    0.06202
 53 Pd   -0.01747   -0.02625   -0.01084
 54 Pd    0.01934    0.02777   -0.03554
 55 Au    0.02552    0.00069    0.10042
 56 Au    0.00565   -0.03606    0.06170
 57 Pd   -0.11232    0.00953    0.04696
 58 Au   -0.00941    0.06465    0.01135
 59 Pd   -0.00430   -0.00257    0.01886
 60 Pd    0.01264   -0.03622   -0.00396
 61 Pd    0.02665    0.00997   -0.04076
 62 Au   -0.01334   -0.01324    0.06777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680972   -0.004379   10.020415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126643    2.467283    9.991086    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532464    0.013558    9.916176    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961628    2.476559   10.015174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375532    3.292052   12.341941    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966610    0.828966   12.316981    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.579181    3.277057   12.308924    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140710    0.795906   12.321753    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569350    1.633770   14.610696    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.013319    4.115425   14.677740    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364138    1.674845   14.617563    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767106    4.119877   14.656161    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206571    4.918645   16.914876    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.779093    2.474945   16.994858    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.925345    2.444717   16.905059    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556089    4.915114   10.017984    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964105    7.364286   10.017843    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366766    4.931439   10.032192    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.773680    7.352840   10.022101    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.204345    8.184842   12.324852    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778983    5.728941   12.334484    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386250    8.169476   12.309720    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977181    5.729505   12.335941    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391074    6.496667   14.665349    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.808689    8.985493   14.624258    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.173913    6.543886   14.620081    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.603521    9.027396   14.613731    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.350868    0.027578   16.959808    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.598233    7.378743   17.062340    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526988    0.017617   16.934062    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776705    7.385084   16.901337    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.395637    0.005559   10.006664    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.793257    2.465220    9.914252    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868278   -0.020514   10.001366    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284755    2.448161    9.980209    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.692623    3.283891   12.288848    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264261    0.802817   12.291932    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.184000    3.284611   12.316898    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791805    0.838160   12.301880    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.192481    1.676246   14.611496    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.582135    4.099615   14.638842    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.704107    1.624950   14.656473    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.164472    4.094813   14.643716    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.573517    4.904884   16.945425    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.141266    2.446673   16.982485    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.690177    4.886733   16.981343    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282921    2.465155   16.965196    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200306    4.911483   10.014133    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.639543    7.356276    9.906353    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.714779    4.917598    9.979006    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.142190    7.376524    9.999516    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546894    8.181410   12.290575    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.148420    5.749769   12.281001    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047068    8.203203   12.290586    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.597917    5.740184   12.297863    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.025098    6.545779   14.618508    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.458048    9.036453   14.638078    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.582823    6.530519   14.614219    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.978059    8.983582   14.627106    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.720448   -0.022024   16.984622    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.987275    7.352082   16.936743    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.889607    0.014761   16.976788    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.157244    7.358352   17.089249    ( 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 16:50:56  -182.160079  -2.68
iter:   2 16:53:50  -182.592896  -2.95  -2.53
iter:   3 16:56:45  -182.282182c -3.19  -2.39
iter:   4 16:59:38  -181.840235  -3.94  -2.46
iter:   5 17:02:34  -181.832792c -4.71  -3.17
iter:   6 17:05:29  -181.830393c -4.91  -3.27
iter:   7 17:08:25  -181.828241c -5.07  -3.36
iter:   8 17:11:21  -181.827741c -5.12  -3.50
iter:   9 17:14:16  -181.827746c -5.77  -3.61
iter:  10 17:17:11  -181.828581c -5.73  -3.61
iter:  11 17:20:07  -181.826709c -5.83  -3.64
iter:  12 17:23:00  -181.827029c -6.10  -3.83
iter:  13 17:25:53  -181.826800c -6.31  -3.95
iter:  14 17:28:46  -181.826742c -6.64  -3.99
iter:  15 17:31:40  -181.826655c -6.60  -4.05c
iter:  16 17:34:33  -181.826776c -6.71  -4.04c
iter:  17 17:37:31  -181.826456c -6.81  -4.11c
iter:  18 17:40:30  -181.826577c -6.93  -4.34c
iter:  19 17:43:30  -181.826502c -7.33  -4.44c
iter:  20 17:46:30  -181.826498c -7.46c -4.51c

Converged after 20 iterations.

Dipole moment: (-22.350960, 0.275472, 0.042771) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -326.720630
Potential:      +52.046065
External:        +0.000000
XC:             +99.354145
Entropy (-ST):   -3.596693
Local:           -4.707732
--------------------------
Free energy:   -183.624845
Extrapolated:  -181.826498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50963    1.36828
  0   473     -0.50299    1.33923
  0   474     -0.48327    1.24924
  0   475     -0.46946    1.18344

  1   472     -0.45748    1.12502
  1   473     -0.44705    1.07340
  1   474     -0.42774    0.97696
  1   475     -0.41278    0.90250


Fermi level: -0.43235

No gap

Forces in eV/Ang:
  0 Pd    0.01931    0.00082    0.02452
  1 Pd    0.00081   -0.00611    0.02732
  2 Au   -0.00851    0.01959   -0.05451
  3 Pd   -0.00262   -0.01704   -0.02138
  4 Pd    0.00898   -0.03716   -0.00214
  5 Pd   -0.00151   -0.03185   -0.01482
  6 Pd   -0.00964    0.02114    0.02474
  7 Pd   -0.00189    0.01122   -0.05018
  8 Pd   -0.00475   -0.01721   -0.04016
  9 Pd   -0.04866   -0.01366    0.01323
 10 Pd   -0.00088   -0.07588   -0.02943
 11 Pd    0.06316   -0.03406    0.02114
 12 Pd    0.00999    0.01364    0.01722
 13 Au   -0.00283   -0.02081    0.03655
 14 Pd   -0.00928   -0.02800    0.01406
 15 Pd    0.00087   -0.00586    0.00802
 16 Pd    0.00211    0.00670    0.00618
 17 Pd    0.00906   -0.00809   -0.01319
 18 Pd    0.01604    0.01230   -0.01919
 19 Pd    0.04080    0.01238   -0.05271
 20 Pd    0.04760    0.00536    0.05873
 21 Pd   -0.01535    0.00230    0.03684
 22 Pd   -0.04932    0.00921    0.05456
 23 Pd   -0.02172    0.05300    0.01468
 24 Pd    0.01821    0.01287   -0.04963
 25 Pd    0.08135    0.04141   -0.02980
 26 Pd   -0.00517   -0.01073   -0.01559
 27 Pd    0.01077   -0.01930    0.00190
 28 Au    0.01382    0.00347    0.04477
 29 Pd   -0.00976   -0.02136   -0.03072
 30 Pd    0.04170   -0.00097    0.02689
 31 Pd   -0.00800    0.00539   -0.04777
 32 Au    0.00590   -0.01526   -0.07748
 33 Pd   -0.00158    0.01582   -0.01320
 34 Pd    0.00853    0.00392    0.01278
 35 Au   -0.02214   -0.00262   -0.01857
 36 Pd    0.00559    0.03310    0.01977
 37 Pd    0.02011   -0.00376   -0.02770
 38 Pd    0.00041   -0.03685    0.00595
 39 Pd    0.00683   -0.02213    0.02873
 40 Pd    0.04542   -0.00435   -0.04211
 41 Au   -0.00419    0.03190    0.02796
 42 Au   -0.03326   -0.00365    0.03220
 43 Pd   -0.00921    0.01409    0.01745
 44 Pd   -0.03631    0.02551   -0.01370
 45 Pd    0.02072    0.00745   -0.01938
 46 Pd   -0.00836    0.00263   -0.01399
 47 Pd    0.00653    0.00716   -0.02831
 48 Au    0.01887   -0.00863   -0.07573
 49 Pd   -0.00238   -0.00257    0.00084
 50 Pd   -0.01667   -0.00791   -0.02325
 51 Pd   -0.04365    0.02589    0.03643
 52 Pd   -0.05599    0.00974    0.02864
 53 Pd    0.01412   -0.03861    0.02372
 54 Pd    0.05794    0.02913   -0.00874
 55 Au    0.00337    0.00542    0.02846
 56 Au    0.00251   -0.01660   -0.01264
 57 Pd   -0.07999    0.05013    0.05549
 58 Au   -0.03841    0.00679    0.03373
 59 Pd   -0.02442    0.01123    0.00780
 60 Pd   -0.03174   -0.00343    0.00702
 61 Pd   -0.00115   -0.00901   -0.02251
 62 Au    0.00915    0.00536    0.03825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682766   -0.004516   10.026116    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127350    2.467104    9.993811    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531603    0.014728    9.899848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963609    2.476095   10.014319    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379431    3.288284   12.340255    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966633    0.824159   12.308680    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.580414    3.280487   12.314302    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142553    0.795752   12.314561    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567808    1.633236   14.600323    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.011634    4.116457   14.686935    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366930    1.667845   14.613883    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772729    4.115211   14.665274    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205576    4.922460   16.913451    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.775854    2.473632   17.004319    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.920050    2.439701   16.902433    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559012    4.914381   10.019930    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965142    7.363393   10.018966    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366841    4.930812   10.035490    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.776166    7.353782   10.022794    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211431    8.186230   12.309257    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.782632    5.728559   12.343643    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385396    8.166614   12.317199    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.974082    5.729786   12.347022    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.388646    6.498817   14.671879    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.808375    8.986223   14.615945    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.185615    6.549829   14.617387    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.603401    9.022273   14.613763    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.349839    0.025637   16.958865    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.600738    7.380060   17.078567    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523543    0.016026   16.927978    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.780063    7.386039   16.899759    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.395093    0.007071   10.000594    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.793360    2.464993    9.893395    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867320   -0.020017    9.997145    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284942    2.448006    9.978700    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.689635    3.283982   12.289216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264283    0.807136   12.296172    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.181444    3.284302   12.309186    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791001    0.837722   12.298770    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.190602    1.674770   14.615040    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.588100    4.099491   14.631328    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.703472    1.628581   14.661169    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.160613    4.094783   14.646341    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.577193    4.906229   16.947955    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137690    2.448889   16.984811    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.692887    4.887290   16.979501    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281855    2.464911   16.965083    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199036    4.911115   10.012280    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.640817    7.356154    9.884630    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715816    4.917836    9.975172    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.141665    7.376173    9.993186    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540885    8.185014   12.297322    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.141489    5.750952   12.284407    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046399    8.198090   12.289576    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.602659    5.746217   12.291716    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.025580    6.548598   14.629954    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.457746    9.031184   14.643249    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.569731    6.538023   14.622419    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973465    8.984637   14.630775    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718912   -0.022743   16.989694    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.986451    7.348289   16.936437    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.892379    0.015396   16.973573    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.158777    7.357695   17.105656    ( 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 17:50:44  -182.225992  -2.78
iter:   2 17:53:38  -184.656893  -2.70  -2.51
iter:   3 17:56:32  -181.983860  -3.05  -2.12
iter:   4 17:59:27  -181.851585  -3.95  -2.79
iter:   5 18:02:22  -181.848556c -4.57  -3.23
iter:   6 18:05:17  -181.844901c -5.07  -3.26
iter:   7 18:08:13  -181.843412c -5.00  -3.39
iter:   8 18:11:07  -181.842865c -5.28  -3.55
iter:   9 18:14:01  -181.842286c -5.80  -3.65
iter:  10 18:16:56  -181.842551c -5.87  -3.75
iter:  11 18:19:50  -181.842103c -5.78  -3.82
iter:  12 18:22:44  -181.842376c -6.08  -3.80
iter:  13 18:25:39  -181.841856c -6.40  -3.83
iter:  14 18:28:34  -181.841664c -6.82  -4.03c
iter:  15 18:31:30  -181.841621c -6.91  -4.14c
iter:  16 18:34:26  -181.841591c -6.94  -4.17c
iter:  17 18:37:21  -181.841370c -6.85  -4.27c
iter:  18 18:40:17  -181.841555c -7.17  -4.36c
iter:  19 18:43:10  -181.841451c -7.39  -4.28c
iter:  20 18:46:01  -181.841395c -7.16  -4.54c
iter:  21 18:48:57  -181.841430c -7.66c -4.61c

Converged after 21 iterations.

Dipole moment: (-22.706567, 0.115661, 0.043137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.884312
Potential:      +53.780818
External:        +0.000000
XC:             +99.771185
Entropy (-ST):   -3.590069
Local:           -4.714087
--------------------------
Free energy:   -183.636465
Extrapolated:  -181.841430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51207    1.36995
  0   473     -0.50401    1.33466
  0   474     -0.48450    1.24544
  0   475     -0.47072    1.17965

  1   472     -0.45904    1.12262
  1   473     -0.44849    1.07035
  1   474     -0.42946    0.97532
  1   475     -0.41456    0.90118


Fermi level: -0.43439

No gap

Forces in eV/Ang:
  0 Pd    0.00145   -0.00720    0.01519
  1 Pd    0.00358    0.00551    0.02350
  2 Au    0.00341    0.01622   -0.03351
  3 Pd   -0.01552   -0.01253   -0.01514
  4 Pd   -0.01120   -0.01607    0.02015
  5 Pd   -0.00101   -0.01927    0.00119
  6 Pd   -0.00783    0.01510   -0.00504
  7 Pd   -0.01092    0.01289   -0.02464
  8 Pd    0.01121   -0.02726    0.00194
  9 Pd   -0.02075   -0.01700   -0.02439
 10 Pd   -0.03084   -0.04792   -0.01299
 11 Pd    0.03073    0.00163   -0.02258
 12 Pd    0.03527   -0.00375    0.01300
 13 Au    0.00042   -0.02186    0.00829
 14 Pd    0.00428   -0.03107    0.00733
 15 Pd   -0.01303    0.00201    0.03342
 16 Pd   -0.00632    0.01555    0.04967
 17 Pd    0.01789    0.00129    0.01425
 18 Pd   -0.00104    0.00156   -0.00891
 19 Pd    0.00988    0.01384   -0.01125
 20 Pd    0.03111    0.00905    0.03508
 21 Pd   -0.02082    0.00657   -0.00131
 22 Pd   -0.04509    0.01495    0.02835
 23 Pd    0.00653    0.02306    0.00092
 24 Pd    0.01573    0.01176   -0.02864
 25 Pd    0.01639    0.01665   -0.01716
 26 Pd   -0.01248    0.02469   -0.03418
 27 Pd    0.01557   -0.01550    0.01286
 28 Au    0.00615   -0.00123    0.01621
 29 Pd   -0.00973   -0.01401   -0.03593
 30 Pd    0.04146    0.00530    0.01728
 31 Pd   -0.00342   -0.01341   -0.04172
 32 Au    0.00917   -0.01854   -0.02083
 33 Pd    0.01173    0.01025    0.01760
 34 Pd    0.00934    0.00098    0.01230
 35 Au   -0.00097    0.00028   -0.04025
 36 Pd   -0.00060    0.00308    0.00527
 37 Pd    0.02500   -0.00114   -0.00158
 38 Pd    0.00637   -0.04511   -0.00412
 39 Pd    0.00985   -0.00373    0.00967
 40 Pd   -0.00537    0.00752   -0.01127
 41 Au    0.00366   -0.02419    0.00247
 42 Au    0.00739    0.00760    0.02540
 43 Pd   -0.02948    0.00352    0.02449
 44 Pd   -0.02034    0.01157   -0.01959
 45 Pd   -0.00048    0.00507    0.00913
 46 Pd   -0.02015    0.02420   -0.00888
 47 Pd    0.01069    0.01797   -0.02325
 48 Au    0.02499   -0.00480   -0.03396
 49 Pd   -0.00127   -0.00736    0.01062
 50 Pd   -0.00608   -0.00762    0.01176
 51 Pd   -0.01746    0.01048   -0.02667
 52 Pd   -0.02316    0.00744    0.00885
 53 Pd    0.02114   -0.01315    0.00115
 54 Pd    0.04509    0.00649   -0.00480
 55 Au   -0.00729   -0.01069   -0.00386
 56 Au   -0.02202    0.02507   -0.03059
 57 Pd   -0.02658   -0.00481    0.03867
 58 Au    0.01205    0.02003    0.02359
 59 Pd   -0.01743    0.00801   -0.01858
 60 Pd   -0.02227    0.01343    0.02821
 61 Pd   -0.02202   -0.01081    0.01281
 62 Au    0.00356    0.01621    0.02887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683464   -0.005568   10.030362    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128183    2.467933    9.997419    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532153    0.016207    9.888518    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963085    2.474780   10.012734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380224    3.285453   12.341329    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966437    0.819880   12.303633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.580106    3.283673   12.316118    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142151    0.797116   12.309088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567884    1.630338   14.596025    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.009603    4.115456   14.688644    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365167    1.660343   14.611684    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777508    4.113738   14.667106    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209157    4.923800   16.913762    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.774033    2.470689   17.009118    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.918021    2.433867   16.901514    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559012    4.914491   10.025024    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964796    7.364565   10.025788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368965    4.930700   10.040115    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.777281    7.354282   10.022919    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215523    8.188470   12.299434    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786760    5.729264   12.350933    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382781    8.165690   12.320277    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968535    5.731497   12.355114    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.388879    6.501189   14.675224    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.808757    8.988074   14.609352    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192008    6.553919   14.615329    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.602609    9.022207   14.610587    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351035    0.022783   16.959598    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.603246    7.380507   17.087532    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.520571    0.013975   16.920944    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785851    7.387263   16.900194    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.394363    0.005877    9.993408    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.794343    2.463164    9.881997    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868239   -0.018879    9.997242    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285777    2.447971    9.978842    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.688913    3.284127   12.285720    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264257    0.808910   12.299279    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.182287    3.284000   12.305067    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791336    0.833269   12.295860    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.190554    1.673790   14.617531    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.589841    4.100699   14.626895    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.703695    1.625980   14.662689    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.160128    4.096201   14.649454    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.575792    4.906972   16.952089    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134246    2.450639   16.984123    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693721    4.888490   16.980021    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278887    2.467689   16.964418    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199409    4.912881   10.009316    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.643789    7.356337    9.870828    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716312    4.917095    9.974163    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.141112    7.375314    9.991629    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536771    8.187613   12.296830    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.136315    5.751869   12.287042    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047977    8.194818   12.287964    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.609250    5.749494   12.287502    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.025289    6.548947   14.636308    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.454607    9.031335   14.643618    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.560777    6.539973   14.630511    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973904    8.988359   14.634624    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716630   -0.022461   16.989654    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.984318    7.347948   16.939898    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.890988    0.014681   16.973884    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.159043    7.359345   17.116374    ( 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 18:53:11  -182.002888  -3.06
iter:   2 18:56:01  -181.938615  -3.34  -2.73
iter:   3 18:58:52  -181.853973c -4.16  -2.95
iter:   4 19:01:45  -181.856300c -4.81  -3.31
iter:   5 19:04:36  -181.851422c -5.09  -3.23
iter:   6 19:07:28  -181.848916c -5.28  -3.40
iter:   7 19:10:17  -181.848076c -5.35  -3.60
iter:   8 19:13:09  -181.848032c -5.75  -3.75
iter:   9 19:16:07  -181.847838c -6.18  -3.84
iter:  10 19:18:57  -181.847705c -6.11  -3.91
iter:  11 19:21:52  -181.848523c -6.13  -3.89
iter:  12 19:24:43  -181.847670c -6.40  -3.85
iter:  13 19:27:32  -181.847610c -6.84  -4.14c
iter:  14 19:30:24  -181.847610c -7.19  -4.20c
iter:  15 19:33:14  -181.847578c -6.99  -4.26c
iter:  16 19:36:05  -181.847507c -7.02  -4.37c
iter:  17 19:38:56  -181.847638c -7.24  -4.39c
iter:  18 19:41:42  -181.847506c -7.51c -4.42c

Converged after 18 iterations.

Dipole moment: (-22.359833, 0.382942, 0.042937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.226553
Potential:      +54.904876
External:        +0.000000
XC:             +99.985311
Entropy (-ST):   -3.587265
Local:           -4.717507
--------------------------
Free energy:   -183.641138
Extrapolated:  -181.847506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51367    1.37133
  0   473     -0.50505    1.33357
  0   474     -0.48574    1.24518
  0   475     -0.47122    1.17585

  1   472     -0.46031    1.12255
  1   473     -0.44960    1.06949
  1   474     -0.43087    0.97598
  1   475     -0.41601    0.90196


Fermi level: -0.43568

No gap

Forces in eV/Ang:
  0 Pd   -0.00061   -0.00750   -0.00433
  1 Pd    0.01021    0.00122   -0.00303
  2 Au   -0.00233    0.00596   -0.01222
  3 Pd   -0.00479    0.00405   -0.00195
  4 Pd   -0.00852   -0.00644    0.01695
  5 Pd   -0.00130    0.00529   -0.00958
  6 Pd    0.00245   -0.00518   -0.00117
  7 Pd    0.00122    0.00687   -0.01035
  8 Pd    0.00365    0.00243    0.00754
  9 Pd    0.00797   -0.01724   -0.02163
 10 Pd   -0.02309    0.00822   -0.00561
 11 Pd   -0.00834    0.00260   -0.02656
 12 Pd    0.02487   -0.00942    0.00468
 13 Au   -0.00325   -0.00275   -0.01849
 14 Pd    0.00335   -0.01708    0.00087
 15 Pd    0.00102    0.00935    0.02452
 16 Pd   -0.00263   -0.00125    0.03691
 17 Pd    0.00840    0.00271    0.03375
 18 Pd   -0.00579   -0.00356   -0.00089
 19 Pd   -0.00780    0.00554   -0.00198
 20 Pd    0.00638    0.00554    0.00269
 21 Pd   -0.00894    0.00035   -0.00276
 22 Pd   -0.01201    0.00930    0.01868
 23 Pd    0.00133    0.00406    0.00346
 24 Pd    0.01682   -0.01458   -0.01659
 25 Pd   -0.01586    0.00825   -0.00269
 26 Pd   -0.00888    0.01028   -0.02816
 27 Pd   -0.00057   -0.01221    0.01833
 28 Au   -0.00067    0.00487   -0.00287
 29 Pd   -0.00268   -0.00728   -0.01907
 30 Pd    0.02260    0.00820    0.00361
 31 Pd    0.00396   -0.01117   -0.02291
 32 Au    0.00020   -0.00479    0.02479
 33 Pd    0.01505    0.00573    0.01337
 34 Pd    0.00266   -0.00480    0.00008
 35 Au    0.00961   -0.00556    0.00911
 36 Pd   -0.00556   -0.00660   -0.00148
 37 Pd    0.00328   -0.00399    0.00604
 38 Pd   -0.00109   -0.00714   -0.01050
 39 Pd   -0.00635    0.01244   -0.00648
 40 Pd   -0.01049   -0.00534   -0.00421
 41 Au    0.01708    0.02123   -0.01804
 42 Au    0.00597   -0.02797    0.00094
 43 Pd   -0.02248   -0.01090    0.02464
 44 Pd   -0.00429   -0.00547   -0.01665
 45 Pd   -0.00720    0.00251    0.02394
 46 Pd   -0.01561    0.01931   -0.00829
 47 Pd    0.00313    0.01628   -0.00601
 48 Au    0.00967   -0.00444   -0.00065
 49 Pd    0.00045   -0.00159   -0.00385
 50 Pd    0.00710   -0.00795    0.01119
 51 Pd    0.00656   -0.00356    0.00292
 52 Pd    0.00379    0.00551    0.01157
 53 Pd    0.00487    0.00172   -0.01213
 54 Pd    0.00958    0.00402   -0.00516
 55 Au   -0.01221    0.00421   -0.01264
 56 Au    0.00401    0.01239   -0.02525
 57 Pd    0.02738    0.01205    0.02318
 58 Au   -0.01648   -0.03471    0.00252
 59 Pd   -0.00416    0.00378   -0.00721
 60 Pd   -0.00346    0.01787    0.01991
 61 Pd   -0.02230   -0.00686    0.02321
 62 Au   -0.00076    0.01387    0.01348

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.373    46.373   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    277.554   277.554   1.0% |
Hamiltonian:                                29.732     0.119   0.0% |
 Atomic:                                     3.668     2.103   0.0% |
  XC Correction:                             1.565     1.565   0.0% |
 Calculate atomic Hamiltonians:             19.459    19.459   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 6.376     6.376   0.0% |
LCAO initialization:                       254.578     0.398   0.0% |
 LCAO eigensolver:                          11.574     0.003   0.0% |
  Calculate projections:                     0.218     0.218   0.0% |
  DenseAtomicCorrection:                     0.165     0.165   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.904     1.904   0.0% |
  Potential matrix:                          9.196     9.196   0.0% |
  Sum over cells:                            0.075     0.075   0.0% |
 LCAO to grid:                             239.910   239.910   0.9% |
 Set positions (LCAO WFS):                   2.696     0.654   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.463     1.463   0.0% |
  ST tci:                                    0.470     0.470   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.674     0.674   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               26228.334   740.893   2.7% ||
 Davidson:                               23286.455  5343.979  19.8% |-------|
  Apply H:                                1520.254  1495.892   5.6% |-|
   HMM T:                                   24.362    24.362   0.1% |
  Subspace diag:                          3609.170     0.038   0.0% |
   calc_h_matrix:                         2276.900   763.212   2.8% ||
    Apply H:                              1513.688  1488.563   5.5% |-|
     HMM T:                                 25.125    25.125   0.1% |
   diagonalize:                             65.844    65.844   0.2% |
   rotate_psi:                            1266.388  1266.388   4.7% |-|
  calc. matrices:                         8024.985  4975.489  18.5% |------|
   Apply H:                               3049.496  2999.408  11.1% |---|
    HMM T:                                  50.088    50.088   0.2% |
  diagonalize:                            2216.337  2216.337   8.2% |--|
  rotate_psi:                             2571.729  2571.729   9.5% |---|
 Density:                                 1365.058     0.008   0.0% |
  Atomic density matrices:                   3.014     3.014   0.0% |
  Mix:                                     521.340   521.340   1.9% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                          840.481   840.475   3.1% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              742.759     2.880   0.0% |
  Atomic:                                  113.688    75.462   0.3% |
   XC Correction:                           38.226    38.226   0.1% |
  Calculate atomic Hamiltonians:           470.171   470.171   1.7% ||
  Communicate:                               0.215     0.215   0.0% |
  Poisson:                                   1.799     1.799   0.0% |
  XC 3D grid:                              154.006   154.006   0.6% |
 Orthonormalize:                            93.169     0.003   0.0% |
  calc_s_matrix:                            15.441    15.441   0.1% |
  inverse-cholesky:                          1.289     1.289   0.0% |
  projections:                              50.802    50.802   0.2% |
  rotate_psi_s:                             25.633    25.633   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     106.031   106.031   0.4% |
-------------------------------------------------------------------
Total:                                             26943.345 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:42:27 2023
