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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 12:14:19 2023
Arch:   x86_64
Pid:    75449
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: -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: 250.86 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au    Pd     PPd    Au     Pd       
                                                            
            Pd     Au    PPd    AAu    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PAu    PPd    Pd               
           Au    APd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    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 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     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 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    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 12:22:17  -236.518817
iter:   2 12:25:07  -219.634715  -1.31  -1.20
iter:   3 12:28:02  -213.006159  -1.34  -1.27
iter:   4 12:30:37  -235.592174  -0.79  -1.32
iter:   5 12:33:24  -200.935269  -0.94  -1.36
iter:   6 12:36:16  -189.550402  -1.93  -1.74
iter:   7 12:39:04  -184.828360  -1.89  -1.81
iter:   8 12:41:43  -184.536249  -2.52  -1.84
iter:   9 12:44:30  -183.726255  -2.06  -1.91
iter:  10 12:47:10  -182.521047  -2.56  -2.02
iter:  11 12:49:47  -182.246140  -3.00  -2.13
iter:  12 12:52:28  -182.054211c -3.06  -2.21
iter:  13 12:55:15  -181.885510c -3.04  -2.29
iter:  14 12:58:04  -181.873310c -3.37  -2.47
iter:  15 13:00:44  -181.860884c -3.82  -2.53
iter:  16 13:03:34  -182.109145c -3.75  -2.63
iter:  17 13:06:28  -181.836617c -3.90  -2.45
iter:  18 13:09:10  -181.810590c -4.14  -2.72
iter:  19 13:11:52  -181.797301c -4.15  -2.86
iter:  20 13:14:46  -181.790852c -4.74  -3.01
iter:  21 13:17:32  -181.787128c -4.83  -3.09
iter:  22 13:20:15  -181.837580c -4.40  -3.18
iter:  23 13:23:02  -181.784707c -4.63  -2.89
iter:  24 13:25:50  -181.779850c -5.16  -3.30
iter:  25 13:28:39  -181.779444c -5.72  -3.38
iter:  26 13:31:26  -181.779356c -5.79  -3.42
iter:  27 13:34:15  -181.779263c -5.80  -3.45
iter:  28 13:37:04  -181.781999c -5.57  -3.50
iter:  29 13:39:52  -181.779965c -5.85  -3.39
iter:  30 13:42:39  -181.779353c -6.41  -3.54
iter:  31 13:45:30  -181.779663c -6.29  -3.61
iter:  32 13:48:25  -181.779742c -6.28  -3.69
iter:  33 13:51:20  -181.779686c -6.44  -3.80
iter:  34 13:54:12  -181.779762c -6.43  -3.90
iter:  35 13:57:05  -181.779778c -6.42  -3.86
iter:  36 13:59:54  -181.779203c -6.35  -3.90
iter:  37 14:02:44  -181.779172c -6.73  -4.18c
iter:  38 14:05:28  -181.779093c -7.11  -4.26c
iter:  39 14:08:19  -181.779037c -7.61c -4.33c

Converged after 39 iterations.

Dipole moment: (-30.688627, -0.208340, 0.056364) |e|*Ang

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

Kinetic:       -314.891813
Potential:      +42.606479
External:        +0.000000
XC:             +96.958681
Entropy (-ST):   -3.628868
Local:           -4.637951
--------------------------
Free energy:   -183.593471
Extrapolated:  -181.779037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50556    1.37943
  0   473     -0.49117    1.31622
  0   474     -0.48683    1.29653
  0   475     -0.47011    1.21853

  1   472     -0.44509    1.09672
  1   473     -0.43628    1.05291
  1   474     -0.42278    0.98548
  1   475     -0.41113    0.92737


Fermi level: -0.42568

No gap

Forces in eV/Ang:
  0 Au    0.12410   -0.03576   -0.58680
  1 Pd    0.05810   -0.03406   -0.08693
  2 Pd    0.16241   -0.02847    0.07549
  3 Pd   -0.14544   -0.08950   -0.19051
  4 Au    0.07797    0.07136    0.23498
  5 Pd   -0.02429   -0.23268   -0.09411
  6 Au   -0.20746   -0.02178   -0.03510
  7 Pd    0.26808   -0.11959    0.04956
  8 Pd    0.19413   -0.01688   -0.04767
  9 Pd    0.15659   -0.00900    0.28329
 10 Pd   -0.00833    0.06688    0.01029
 11 Pd    0.03524    0.09693    0.19163
 12 Pd    0.14597    0.08114   -0.21266
 13 Au   -0.05456    0.08249    0.22685
 14 Pd    0.05140   -0.07006   -0.12715
 15 Pd    0.10727    0.10267   -0.06110
 16 Pd   -0.08017   -0.16025    0.07852
 17 Pd   -0.04109    0.24375   -0.07256
 18 Pd    0.05969   -0.14297    0.08894
 19 Pd   -0.03829   -0.03298   -0.08450
 20 Pd    0.15515    0.12016   -0.03759
 21 Pd    0.09462   -0.17094   -0.00387
 22 Pd   -0.07098    0.27575   -0.04036
 23 Au    0.02430   -0.21660    0.36711
 24 Pd    0.01690   -0.07040   -0.05521
 25 Pd    0.02188   -0.18352   -0.02574
 26 Au   -0.00299    0.00083   -0.01232
 27 Pd    0.01227   -0.06751    0.02133
 28 Pd   -0.03137   -0.12336   -0.00244
 29 Pd   -0.00160   -0.09512    0.06067
 30 Pd    0.08224    0.11716   -0.10706
 31 Pd   -0.08156   -0.14897    0.08175
 32 Au    0.10323   -0.05443   -0.60676
 33 Pd   -0.14745   -0.16108   -0.07299
 34 Pd    0.00160    0.09036   -0.11564
 35 Pd   -0.06831    0.14521    0.07675
 36 Au   -0.25400    0.01112    0.03365
 37 Pd    0.16937    0.20356    0.16588
 38 Pd   -0.04593   -0.29293    0.19728
 39 Pd   -0.14245   -0.01193   -0.04705
 40 Pd   -0.13211    0.22187   -0.06140
 41 Au   -0.05161   -0.03470   -0.01034
 42 Pd   -0.07059    0.25868   -0.21420
 43 Au    0.16843    0.16717    0.27399
 44 Au    0.05042   -0.09748    0.61349
 45 Pd   -0.25618    0.14385   -0.03986
 46 Pd   -0.10912    0.07172    0.06897
 47 Pd   -0.03935    0.11807    0.04181
 48 Pd   -0.06164    0.12695    0.12034
 49 Au   -0.02444   -0.00364   -0.44909
 50 Pd    0.09662    0.12276    0.08604
 51 Pd   -0.13203   -0.14116    0.06104
 52 Pd    0.01808    0.22284    0.19858
 53 Pd    0.07668   -0.00183   -0.05019
 54 Pd   -0.10908    0.02985    0.22460
 55 Pd    0.05369   -0.13942   -0.08700
 56 Pd    0.15645   -0.03715   -0.05819
 57 Pd   -0.09035    0.11435   -0.12676
 58 Pd   -0.18650   -0.13664    0.08834
 59 Pd   -0.06354   -0.21900    0.06300
 60 Pd   -0.02757    0.16966   -0.08285
 61 Pd    0.06218   -0.16620   -0.06595
 62 Pd   -0.01596    0.09297   -0.09144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714682   -0.003576    9.941320    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126846    2.453966    9.991307    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556042   -0.002847   10.007549    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944021    2.448422    9.980949    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.385127    3.283632   12.340330    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956136    0.795856   12.307422    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.519054    3.274318   12.313322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147844    0.807165   12.321788    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559214    1.636560   14.628898    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974224    4.094720   14.661995    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376496    1.644936   14.634694    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799617    4.105313   14.652828    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229455    4.922858   16.929232    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.790638    2.465621   16.973183    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.963705    2.450367   16.937782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550528    4.925011    9.993890    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950547    7.356092   10.007852    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.373221    4.939119    9.992744    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802063    7.357819   10.008894    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211029    8.187942   12.308383    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.811608    5.745884   12.313074    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386792    8.174146   12.316446    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.951467    5.761443   12.312797    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.379759    6.531332   14.670377    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.797784    9.003325   14.628144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217046    6.534640   14.631092    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633323    9.010447   14.632433    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378557   -0.006751   16.952630    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630486    7.359780   16.950253    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539640   -0.009512   16.956565    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804318    7.383832   16.939792    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369173   -0.014897   10.008175    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.806416    2.451929    9.939324    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849998   -0.016108    9.992701    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283667    2.466408    9.988436    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695441    3.291017   12.324508    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.258107    0.820236   12.320198    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.231795    3.296852   12.333420    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791500    0.789831   12.336561    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200613    1.637055   14.628960    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620411    4.117807   14.627526    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.697111    1.634778   14.632631    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113977    4.121488   14.612245    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.556643    4.931461   16.977897    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.126078    2.447624   17.011846    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.676654    4.929129   16.946512    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272596    2.464544   16.957394    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210923    4.926551   10.004181    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627459    7.384811   10.012034    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.699828    4.914380    9.955091    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130698    7.384393   10.008604    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526597    8.177124   12.322937    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122844    5.756152   12.336691    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060055    8.191057   12.311814    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622715    5.736853   12.339293    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057756    6.539050   14.624965    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.486796    9.006649   14.627846    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.530766    6.564427   14.620989    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.939915    8.996700   14.642499    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695918   -0.021900   16.956798    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955808    7.389083   16.942213    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870961   -0.016620   16.943903    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.119440    7.381413   16.941354    ( 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 14:12:26  -187.418944  -1.69
iter:   2 14:15:12  -192.509865  -1.77  -1.97
iter:   3 14:17:59  -185.444140  -2.15  -1.85
iter:   4 14:20:43  -182.617632  -2.84  -2.06
iter:   5 14:23:28  -182.171507  -3.33  -2.43
iter:   6 14:26:16  -182.085565  -3.63  -2.65
iter:   7 14:29:07  -182.052356c -3.73  -2.78
iter:   8 14:31:52  -182.031156c -3.86  -2.89
iter:   9 14:34:41  -182.030274c -4.30  -3.07
iter:  10 14:37:30  -182.026634c -4.92  -3.14
iter:  11 14:40:17  -182.023760c -5.05  -3.20
iter:  12 14:43:04  -182.021381c -4.99  -3.28
iter:  13 14:45:53  -182.021220c -5.08  -3.41
iter:  14 14:48:43  -182.021223c -5.56  -3.53
iter:  15 14:51:32  -182.020413c -5.72  -3.55
iter:  16 14:54:21  -182.020919c -5.71  -3.70
iter:  17 14:57:05  -182.020353c -5.78  -3.63
iter:  18 14:59:54  -182.019371c -6.08  -3.73
iter:  19 15:02:44  -182.019347c -6.42  -3.96
iter:  20 15:05:31  -182.019358c -6.55  -4.02c
iter:  21 15:08:32  -182.019369c -6.52  -4.06c
iter:  22 15:11:25  -182.019548c -6.44  -4.16c
iter:  23 15:14:19  -182.019519c -6.88  -4.11c
iter:  24 15:17:09  -182.019484c -7.22  -4.22c
iter:  25 15:19:56  -182.019529c -7.52c -4.35c

Converged after 25 iterations.

Dipole moment: (-29.139804, 3.372261, 0.060753) |e|*Ang

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

Kinetic:       -322.288972
Potential:      +48.381304
External:        +0.000000
XC:             +98.360155
Entropy (-ST):   -3.625422
Local:           -4.659305
--------------------------
Free energy:   -183.832240
Extrapolated:  -182.019529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51095    1.37993
  0   473     -0.49621    1.31516
  0   474     -0.48835    1.27935
  0   475     -0.47165    1.20072

  1   472     -0.44920    1.09097
  1   473     -0.44160    1.05318
  1   474     -0.42656    0.97801
  1   475     -0.41576    0.92417


Fermi level: -0.43095

No gap

Forces in eV/Ang:
  0 Au    0.01211   -0.02603   -0.21407
  1 Pd   -0.00278   -0.02244   -0.03592
  2 Pd    0.05337   -0.03196   -0.00892
  3 Pd    0.01321   -0.00348   -0.01251
  4 Au    0.04623    0.00836   -0.11483
  5 Pd    0.06694   -0.01923   -0.04926
  6 Au    0.05971    0.06358   -0.02512
  7 Pd   -0.06624   -0.10171   -0.03874
  8 Pd   -0.01926    0.07435    0.06148
  9 Pd   -0.00837    0.04067    0.13303
 10 Pd    0.04929   -0.00529    0.03523
 11 Pd    0.01072   -0.00257    0.14433
 12 Pd    0.05166    0.04732   -0.07798
 13 Au   -0.01032    0.01022    0.13941
 14 Pd   -0.00791   -0.07639   -0.05121
 15 Pd    0.01007    0.03772    0.00987
 16 Pd   -0.02076    0.00403    0.02805
 17 Pd   -0.00943    0.02983    0.03359
 18 Pd    0.01786   -0.03077    0.01159
 19 Pd    0.01895   -0.05322    0.02145
 20 Pd   -0.00724    0.01462    0.06059
 21 Pd   -0.01453    0.03959   -0.00035
 22 Pd    0.01951    0.01863    0.08763
 23 Au   -0.01201   -0.11402    0.15659
 24 Pd   -0.03075   -0.05556   -0.04985
 25 Pd   -0.00168    0.03194   -0.03068
 26 Au    0.05782   -0.09612    0.00330
 27 Pd    0.01995   -0.04655   -0.02601
 28 Pd   -0.00613   -0.03120   -0.03353
 29 Pd    0.00377   -0.04940    0.01457
 30 Pd    0.09141    0.07745   -0.03791
 31 Pd   -0.00852   -0.03538    0.03636
 32 Au   -0.03175   -0.00586   -0.17143
 33 Pd   -0.03018   -0.07941   -0.00500
 34 Pd    0.01288    0.00399   -0.01163
 35 Pd   -0.05002    0.06976   -0.05953
 36 Au    0.05837   -0.09491   -0.16626
 37 Pd   -0.05096    0.04013   -0.02764
 38 Pd   -0.07985   -0.00152   -0.02941
 39 Pd   -0.09334    0.05649    0.06791
 40 Pd   -0.01726   -0.01949    0.01113
 41 Au    0.05104    0.03919    0.12316
 42 Pd    0.02736    0.01004    0.13845
 43 Au   -0.00640    0.05781    0.09683
 44 Au   -0.00786    0.02059    0.21755
 45 Pd   -0.02235    0.02251   -0.06222
 46 Pd   -0.03198    0.01140   -0.02987
 47 Pd   -0.00126    0.04463    0.04935
 48 Pd    0.00095    0.01106    0.09723
 49 Au    0.02495    0.07266   -0.16594
 50 Pd    0.01583   -0.00042    0.04303
 51 Pd    0.01606   -0.00225    0.00427
 52 Pd   -0.07430    0.05564   -0.09843
 53 Pd   -0.02818   -0.06231    0.03581
 54 Pd    0.05899    0.07015   -0.03337
 55 Pd   -0.01376    0.05384   -0.01878
 56 Pd   -0.03331   -0.02247    0.00880
 57 Pd    0.01722   -0.03136    0.03503
 58 Pd   -0.00010   -0.06132   -0.06657
 59 Pd   -0.02093   -0.06519    0.00449
 60 Pd   -0.03984    0.08726   -0.00446
 61 Pd    0.00215   -0.01796   -0.03379
 62 Pd   -0.03685    0.03690   -0.09364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.718453   -0.007392    9.904493    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127589    2.450615    9.985342    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565522   -0.007246   10.007871    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942919    2.446338    9.975896    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392174    3.285970   12.330787    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963792    0.789204   12.299707    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.522433    3.281614   12.309628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144800    0.792625   12.318016    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560488    1.645252   14.635458    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976119    4.099478   14.683369    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382311    1.645537   14.639152    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801570    4.106802   14.673868    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238424    4.930097   16.915837    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.788374    2.468391   16.994282    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.963701    2.439813   16.929219    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.553740    4.931487    9.993951    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.946544    7.353603   10.012707    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.371315    4.947260    9.995464    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805335    7.351437   10.011950    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212613    8.180883   12.309411    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.813613    5.749887   12.319714    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386790    8.175766   12.316331    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.952512    5.768821   12.322661    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.378756    6.513498   14.696161    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794374    8.995287   14.621081    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217249    6.535099   14.626897    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.640271    8.998821   14.632604    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381202   -0.013644   16.949876    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629160    7.353710   16.946147    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540068   -0.017261   16.959457    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.816916    7.395389   16.933211    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366626   -0.021949   10.014098    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.804489    2.450209    9.907289    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.843604   -0.028718    9.990739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285257    2.468569    9.984879    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688114    3.302164   12.318724    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.260459    0.808946   12.300686    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.228769    3.305493   12.333154    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780976    0.784206   12.336664    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.186662    1.643675   14.636311    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.615866    4.119568   14.627733    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702334    1.638880   14.647355    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115979    4.127509   14.625034    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.558997    4.941567   16.994713    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.126063    2.448307   17.049591    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.669188    4.934528   16.938236    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266696    2.467256   16.955057    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210039    4.934150   10.010934    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626429    7.388508   10.026044    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702395    4.923113    9.926651    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.134410    7.386623   10.015414    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526091    8.174230   12.324588    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114181    5.767030   12.328459    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058067    8.183476   12.315219    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627833    5.745903   12.339423    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057088    6.542981   14.621075    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.485669    9.003237   14.627831    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531173    6.562753   14.622877    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.936440    8.986735   14.636077    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.692203   -0.033863   16.958512    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950471    7.402802   16.940134    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872376   -0.021884   16.938586    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114680    7.387608   16.928314    ( 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 15:24:01  -184.131168  -2.20
iter:   2 15:26:59  -187.017569  -2.17  -2.18
iter:   3 15:29:59  -183.827019  -2.51  -2.01
iter:   4 15:33:16  -182.210960  -3.29  -2.20
iter:   5 15:36:07  -182.106799  -3.94  -2.75
iter:   6 15:39:10  -182.089548c -4.15  -2.98
iter:   7 15:42:10  -182.081435c -4.42  -3.08
iter:   8 15:44:54  -182.076656c -4.45  -3.20
iter:   9 15:47:43  -182.077792c -4.97  -3.35
iter:  10 15:50:31  -182.075399c -5.38  -3.33
iter:  11 15:53:15  -182.074189c -5.68  -3.47
iter:  12 15:56:20  -182.073844c -5.77  -3.54
iter:  13 15:59:17  -182.073003c -5.50  -3.64
iter:  14 16:02:17  -182.073124c -5.88  -3.74
iter:  15 16:05:19  -182.073034c -6.26  -3.79
iter:  16 16:08:43  -182.072923c -6.45  -3.77
iter:  17 16:11:48  -182.072634c -6.40  -3.85
iter:  18 16:15:18  -182.072645c -6.29  -3.98
iter:  19 16:18:12  -182.072523c -6.58  -4.11c
iter:  20 16:21:45  -182.072533c -6.95  -4.21c
iter:  21 16:24:52  -182.072568c -6.89  -4.25c
iter:  22 16:27:45  -182.072573c -7.04  -4.17c
iter:  23 16:30:36  -182.072528c -7.03  -4.28c
iter:  24 16:33:22  -182.072546c -7.48c -4.47c

Converged after 24 iterations.

Dipole moment: (-27.249510, 5.446495, 0.063007) |e|*Ang

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

Kinetic:       -325.047038
Potential:      +50.588131
External:        +0.000000
XC:             +98.870036
Entropy (-ST):   -3.621151
Local:           -4.673099
--------------------------
Free energy:   -183.883122
Extrapolated:  -182.072546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51431    1.37870
  0   473     -0.50106    1.32057
  0   474     -0.48949    1.26777
  0   475     -0.47166    1.18322

  1   472     -0.45233    1.08844
  1   473     -0.44538    1.05383
  1   474     -0.42991    0.97656
  1   475     -0.41708    0.91263


Fermi level: -0.43460

No gap

Forces in eV/Ang:
  0 Au    0.00573   -0.02735   -0.11761
  1 Pd   -0.01042   -0.00524    0.00170
  2 Pd   -0.01391   -0.01550   -0.02937
  3 Pd    0.02617    0.01802   -0.00558
  4 Au    0.01043    0.00517   -0.03057
  5 Pd   -0.01216    0.05054    0.04512
  6 Au    0.01736    0.01090    0.03750
  7 Pd   -0.05793    0.02018   -0.03071
  8 Pd   -0.04221    0.00471    0.00906
  9 Pd   -0.01729   -0.01931    0.02702
 10 Pd   -0.00035    0.00497   -0.00087
 11 Pd   -0.03862   -0.04649    0.05018
 12 Pd    0.00083    0.02012    0.02209
 13 Au   -0.01119   -0.01293    0.11569
 14 Pd   -0.02632   -0.05560    0.02534
 15 Pd   -0.00651   -0.00479    0.00973
 16 Pd    0.02183    0.03987    0.00557
 17 Pd   -0.00161   -0.01528    0.03159
 18 Pd   -0.01385    0.02272   -0.00356
 19 Pd    0.00005   -0.00016    0.04069
 20 Pd   -0.05307   -0.01088    0.09345
 21 Pd   -0.01212    0.00409   -0.01031
 22 Pd    0.03374   -0.03996    0.09779
 23 Au    0.00616   -0.02020    0.05888
 24 Pd   -0.01145   -0.00241   -0.03065
 25 Pd   -0.01377    0.03681   -0.04022
 26 Au   -0.03188    0.04818   -0.00565
 27 Pd    0.00798   -0.01475   -0.00294
 28 Pd    0.01302    0.01080    0.00523
 29 Pd    0.00479    0.00286   -0.02240
 30 Pd    0.05703    0.03889    0.01516
 31 Pd    0.02733   -0.00223   -0.01949
 32 Au   -0.00804   -0.00455   -0.06247
 33 Pd   -0.00200   -0.00295   -0.02702
 34 Pd   -0.00316   -0.00262   -0.01324
 35 Pd    0.01260    0.00111   -0.03152
 36 Au    0.04479    0.03451   -0.01443
 37 Pd   -0.04995   -0.05211   -0.05072
 38 Pd    0.01821    0.05866   -0.05898
 39 Pd    0.02762   -0.00312   -0.02550
 40 Pd    0.03881   -0.04802   -0.04274
 41 Au   -0.00073    0.00680   -0.00357
 42 Pd    0.02937   -0.03242    0.08634
 43 Au   -0.03587    0.01098    0.07744
 44 Au   -0.01381    0.01746    0.11407
 45 Pd    0.05411   -0.01783   -0.01941
 46 Pd   -0.00205   -0.00794    0.00021
 47 Pd    0.01531   -0.01031    0.02697
 48 Pd    0.02056   -0.02101    0.01755
 49 Au    0.01382    0.02275   -0.08980
 50 Pd   -0.01775   -0.01647   -0.01584
 51 Pd    0.01168    0.02473    0.01133
 52 Pd   -0.02319   -0.06488   -0.06239
 53 Pd   -0.00763   -0.00575    0.03284
 54 Pd    0.04730   -0.00907   -0.06145
 55 Pd    0.00193   -0.00492   -0.00972
 56 Pd   -0.01606    0.01331   -0.02316
 57 Pd    0.00295   -0.06271    0.03194
 58 Pd    0.04223    0.03828   -0.09650
 59 Pd    0.00792    0.01563   -0.00682
 60 Pd   -0.03211    0.02928    0.04666
 61 Pd   -0.01609    0.05036   -0.01524
 62 Pd   -0.03442   -0.00460   -0.03504

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721278   -0.012384    9.873637    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126890    2.448671    9.983126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567761   -0.010803   10.004697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944905    2.447393    9.972200    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.396232    3.287890   12.325754    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964285    0.792065   12.302608    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.524116    3.285040   12.313176    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138364    0.790034   12.313252    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556825    1.648318   14.638226    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975620    4.098290   14.695432    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383927    1.646881   14.640439    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797359    4.101895   14.688163    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242317    4.935506   16.913122    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785816    2.468153   17.017452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960645    2.428855   16.929020    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.554664    4.933570    9.994775    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947601    7.356859   10.015482    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370222    4.949546    9.999855    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804949    7.351421   10.013075    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212795    8.178513   12.314400    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.808445    5.750572   12.333645    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385927    8.175469   12.314917    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.956698    5.767893   12.338096    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.379452    6.503892   14.714353    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791991    8.992045   14.614543    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215672    6.538650   14.620182    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.638131    9.001692   14.631820    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.383128   -0.018142   16.948837    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630232    7.352375   16.945595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540810   -0.019918   16.957846    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.828763    7.404817   16.932422    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368826   -0.025480   10.013930    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803656    2.448684    9.884929    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.840310   -0.034085    9.986055    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285327    2.469562    9.981199    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.687066    3.306734   12.313465    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.265075    0.810205   12.293262    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.222625    3.302793   12.327703    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779886    0.787974   12.330480    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.185047    1.645140   14.634788    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618589    4.115502   14.621721    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.703391    1.640722   14.651178    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119879    4.127035   14.638501    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.556289    4.947291   17.011961    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.124636    2.450049   17.080462    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.672095    4.934900   16.932929    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.263837    2.467572   16.954921    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211481    4.935961   10.016795    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628345    7.387828   10.033428    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.704781    4.928658    9.902987    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133929    7.386070   10.016021    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526456    8.175528   12.327032    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.108709    5.763467   12.319364    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057066    8.180458   12.320147    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634713    5.747631   12.333134    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057554    6.542432   14.617978    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.484432    9.003683   14.624344    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.530986    6.554915   14.626649    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.939510    8.987744   14.622201    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.691650   -0.037048   16.958611    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944465    7.412016   16.944996    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871165   -0.018123   16.934503    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108633    7.389559   16.919148    ( 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 16:37:40  -182.309767  -2.75
iter:   2 16:40:30  -182.987049  -3.07  -2.65
iter:   3 16:43:17  -182.272390  -3.35  -2.35
iter:   4 16:46:11  -182.104078  -4.24  -2.68
iter:   5 16:48:50  -182.102148c -4.73  -3.26
iter:   6 16:51:43  -182.099574c -5.00  -3.31
iter:   7 16:54:38  -182.097720c -5.02  -3.42
iter:   8 16:57:30  -182.097558c -5.36  -3.57
iter:   9 17:00:18  -182.097390c -5.85  -3.66
iter:  10 17:03:06  -182.099098c -5.70  -3.72
iter:  11 17:05:56  -182.096927c -5.80  -3.56
iter:  12 17:08:48  -182.096888c -6.21  -3.82
iter:  13 17:11:38  -182.096600c -6.39  -3.99
iter:  14 17:14:28  -182.096615c -6.66  -4.03c
iter:  15 17:17:25  -182.096571c -6.78  -4.11c
iter:  16 17:20:22  -182.096617c -6.81  -4.19c
iter:  17 17:23:16  -182.096481c -6.86  -4.13c
iter:  18 17:26:09  -182.096557c -6.96  -4.27c
iter:  19 17:29:00  -182.096481c -7.47c -4.46c

Converged after 19 iterations.

Dipole moment: (-26.742938, 6.929257, 0.064697) |e|*Ang

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

Kinetic:       -328.343640
Potential:      +53.305146
External:        +0.000000
XC:             +99.439275
Entropy (-ST):   -3.614421
Local:           -4.690052
--------------------------
Free energy:   -183.903692
Extrapolated:  -182.096481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51732    1.37747
  0   473     -0.50560    1.32614
  0   474     -0.49053    1.25728
  0   475     -0.47260    1.17181

  1   472     -0.45568    1.08869
  1   473     -0.44860    1.05346
  1   474     -0.43325    0.97678
  1   475     -0.41876    0.90459


Fermi level: -0.43790

No gap

Forces in eV/Ang:
  0 Au   -0.01303    0.00727   -0.02672
  1 Pd   -0.00572    0.00316    0.02383
  2 Pd   -0.02088    0.00516   -0.00219
  3 Pd    0.00911    0.00881    0.01711
  4 Au   -0.01574   -0.01938    0.00298
  5 Pd   -0.04116    0.05794    0.02141
  6 Au    0.00201   -0.01919    0.02597
  7 Pd   -0.02609    0.05405   -0.04898
  8 Pd   -0.06679   -0.00916    0.00840
  9 Pd   -0.02914   -0.04861    0.01012
 10 Pd    0.00077    0.01129    0.00517
 11 Pd   -0.00595   -0.06618    0.01424
 12 Pd   -0.00461   -0.00729    0.02638
 13 Au   -0.00077   -0.01861    0.03580
 14 Pd   -0.03406   -0.02633    0.04539
 15 Pd    0.00330   -0.01685    0.02017
 16 Pd    0.01724    0.01303    0.01190
 17 Pd    0.01021   -0.01284    0.02764
 18 Pd   -0.00617    0.01194    0.00768
 19 Pd   -0.01075    0.03715   -0.00619
 20 Pd   -0.02258   -0.02399    0.04519
 21 Pd   -0.00758    0.00152   -0.02584
 22 Pd   -0.00010   -0.03120    0.04234
 23 Au   -0.01178    0.04998    0.04065
 24 Pd   -0.01983    0.03265   -0.00650
 25 Pd    0.01815   -0.01591   -0.00637
 26 Au   -0.02282    0.05397    0.00448
 27 Pd   -0.00091    0.01002    0.00259
 28 Pd    0.01988    0.02302    0.00545
 29 Pd   -0.00479    0.04036   -0.02066
 30 Pd    0.01313    0.01302    0.03685
 31 Pd    0.00930    0.01912   -0.01685
 32 Au    0.00074    0.00663   -0.00895
 33 Pd    0.03122    0.03509   -0.01750
 34 Pd    0.00319   -0.00912   -0.01309
 35 Pd    0.03352   -0.01879   -0.03086
 36 Au    0.03207    0.04208   -0.03817
 37 Pd   -0.02177   -0.04130   -0.03715
 38 Pd    0.04039    0.05347   -0.05498
 39 Pd    0.03038   -0.00386   -0.02022
 40 Pd    0.00670   -0.01953   -0.04583
 41 Au    0.02260    0.01097   -0.00485
 42 Pd    0.02086   -0.06348    0.03325
 43 Au   -0.01633   -0.01960    0.04661
 44 Au   -0.01336   -0.00823    0.02303
 45 Pd    0.03715   -0.03181    0.00784
 46 Pd    0.00756   -0.00156   -0.00014
 47 Pd   -0.00177   -0.02462    0.01778
 48 Pd    0.00430   -0.01258   -0.02383
 49 Au    0.00280   -0.03214   -0.04237
 50 Pd   -0.00439   -0.01198   -0.02652
 51 Pd   -0.00302    0.00137   -0.00609
 52 Pd    0.03107   -0.07581   -0.01394
 53 Pd    0.01351    0.04811    0.01251
 54 Pd   -0.00540   -0.06791   -0.04206
 55 Pd   -0.01132   -0.01868   -0.01959
 56 Pd    0.00482    0.02621   -0.03333
 57 Pd    0.00695   -0.01988    0.02006
 58 Pd    0.02838    0.01613   -0.02111
 59 Pd    0.01263    0.04292   -0.02308
 60 Pd   -0.02446    0.01988    0.02499
 61 Pd   -0.00903    0.04694   -0.02437
 62 Pd   -0.00442   -0.00817    0.00389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721158   -0.013814    9.851912    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125980    2.447851    9.984744    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567209   -0.012087   10.003335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946631    2.448641    9.972314    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.396632    3.286229   12.323107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959640    0.800259   12.305497    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.525320    3.284627   12.317660    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132011    0.794544   12.303832    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546169    1.649453   14.641438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971668    4.091505   14.705020    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385530    1.649191   14.642372    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795271    4.090788   14.699022    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244648    4.937669   16.913634    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784340    2.465882   17.034794    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954615    2.419239   16.934076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556107    4.933014    9.997954    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949790    7.359395   10.019085    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370958    4.950067   10.005845    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804483    7.352001   10.015184    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211501    8.181905   12.315417    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803727    5.748095   12.346380    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384612    8.175636   12.310612    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958321    5.764468   12.351472    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377869    6.504581   14.731438    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787713    8.994264   14.610011    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217781    6.537517   14.616082    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.635089    9.008808   14.632192    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384134   -0.019501   16.948426    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633280    7.354146   16.945543    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540453   -0.016344   16.954759    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837120    7.412137   16.936347    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370509   -0.025274   10.012427    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803273    2.448753    9.869665    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.842468   -0.033113    9.981381    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286064    2.469042    9.977246    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.690339    3.307592   12.306215    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.271530    0.815057   12.281971    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216901    3.297353   12.320422    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783673    0.795946   12.320427    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.186542    1.646135   14.632365    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619721    4.111676   14.612784    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.707821    1.643597   14.654161    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124592    4.118854   14.650078    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.553464    4.948323   17.028067    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.122217    2.449495   17.101827    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.677130    4.931412   16.930770    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.262837    2.467964   16.954566    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211578    4.934364   10.022653    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629452    7.386462   10.035013    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.706445    4.927393    9.883115    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133796    7.384607   10.013542    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525924    8.175600   12.327380    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109873    5.753056   12.312908    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058439    8.185158   12.324269    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.637152    5.739832   12.324956    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056039    6.539960   14.613277    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.484677    9.007089   14.618131    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531887    6.548982   14.631116    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.944027    8.988767   14.613081    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.692634   -0.034092   16.955629    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.937819    7.420650   16.950021    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869692   -0.010903   16.928542    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104988    7.390162   16.914183    ( 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 17:33:14  -182.389897  -2.72
iter:   2 17:36:01  -182.443008  -3.06  -2.60
iter:   3 17:38:47  -182.558573c -3.39  -2.59
iter:   4 17:41:38  -182.118010c -3.97  -2.47
iter:   5 17:44:32  -182.115343c -4.82  -3.23
iter:   6 17:47:24  -182.111864c -4.77  -3.31
iter:   7 17:50:13  -182.111307c -5.13  -3.44
iter:   8 17:53:02  -182.110772c -5.39  -3.57
iter:   9 17:55:49  -182.110591c -5.80  -3.67
iter:  10 17:58:38  -182.111642c -5.68  -3.76
iter:  11 18:01:28  -182.110748c -5.87  -3.68
iter:  12 18:04:18  -182.110162c -6.35  -3.84
iter:  13 18:07:07  -182.110255c -6.67  -4.05c
iter:  14 18:09:55  -182.110115c -6.80  -4.09c
iter:  15 18:12:41  -182.110068c -6.75  -4.17c
iter:  16 18:15:29  -182.110060c -6.97  -4.25c
iter:  17 18:18:15  -182.110036c -7.24  -4.31c
iter:  18 18:21:02  -182.109984c -7.28  -4.40c
iter:  19 18:23:48  -182.110020c -7.37  -4.46c
iter:  20 18:26:33  -182.109976c -7.37  -4.56c
iter:  21 18:29:21  -182.109981c -7.76c -4.70c

Converged after 21 iterations.

Dipole moment: (-26.648046, 7.088135, 0.063843) |e|*Ang

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

Kinetic:       -329.901392
Potential:      +54.510297
External:        +0.000000
XC:             +99.785431
Entropy (-ST):   -3.609207
Local:           -4.699714
--------------------------
Free energy:   -183.914585
Extrapolated:  -182.109981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51918    1.37968
  0   473     -0.50832    1.33228
  0   474     -0.48984    1.24774
  0   475     -0.47234    1.16397

  1   472     -0.45689    1.08798
  1   473     -0.45018    1.05463
  1   474     -0.43430    0.97529
  1   475     -0.41889    0.89856


Fermi level: -0.43924

No gap

Forces in eV/Ang:
  0 Au   -0.00958    0.01228    0.00659
  1 Pd    0.00582    0.00901   -0.00124
  2 Pd   -0.01458    0.01170    0.00478
  3 Pd   -0.00110   -0.00003    0.01638
  4 Au   -0.02294   -0.00877    0.03801
  5 Pd   -0.01998    0.01482    0.00472
  6 Au    0.00299   -0.01576    0.02113
  7 Pd   -0.00610    0.03077   -0.01827
  8 Pd   -0.01698   -0.02254    0.00628
  9 Pd   -0.00064   -0.02220    0.00632
 10 Pd   -0.01456   -0.00366    0.01081
 11 Pd   -0.00963   -0.00656   -0.01628
 12 Pd    0.00480   -0.01800    0.00502
 13 Au   -0.00315   -0.01477   -0.00787
 14 Pd   -0.01248    0.00280    0.05178
 15 Pd    0.00815   -0.01455    0.02378
 16 Pd    0.00162   -0.00758    0.02124
 17 Pd    0.01103   -0.00592    0.03612
 18 Pd    0.00129    0.00367    0.02477
 19 Pd    0.00441    0.01453   -0.01398
 20 Pd    0.00002   -0.01194    0.01739
 21 Pd   -0.00095   -0.00336   -0.01090
 22 Pd   -0.00660   -0.01306    0.00926
 23 Au    0.01173    0.00931    0.00922
 24 Pd    0.00042    0.01629   -0.00431
 25 Pd    0.01097   -0.01496    0.02330
 26 Au   -0.01109    0.01790    0.00255
 27 Pd   -0.00137    0.01820   -0.00396
 28 Pd    0.01959    0.01797   -0.02320
 29 Pd   -0.01002    0.02848   -0.00603
 30 Pd   -0.00534    0.00165    0.01929
 31 Pd   -0.00185    0.01933    0.00153
 32 Au    0.00059    0.00682    0.01129
 33 Pd    0.02608    0.02859   -0.02102
 34 Pd    0.00085   -0.00376   -0.04291
 35 Pd    0.01845   -0.02202   -0.00413
 36 Au    0.00670    0.01027    0.00962
 37 Pd    0.00601   -0.02026   -0.00724
 38 Pd    0.02938    0.01576   -0.02265
 39 Pd    0.03892   -0.01361   -0.02636
 40 Pd    0.00091   -0.00247   -0.01715
 41 Au   -0.02569    0.00392   -0.03753
 42 Pd   -0.00635   -0.01571   -0.01141
 43 Au    0.00280   -0.02209    0.02243
 44 Au   -0.01311   -0.00939   -0.00229
 45 Pd    0.00454   -0.01890    0.00645
 46 Pd    0.00825    0.01270   -0.00320
 47 Pd   -0.01042   -0.01835    0.00254
 48 Pd    0.01277   -0.00755   -0.01125
 49 Au   -0.00041   -0.02872   -0.00502
 50 Pd   -0.00431   -0.00381   -0.00253
 51 Pd   -0.00955   -0.00980   -0.02115
 52 Pd    0.02403   -0.01474    0.02646
 53 Pd    0.00439    0.02817   -0.02214
 54 Pd   -0.01893   -0.02501   -0.02389
 55 Pd    0.00183   -0.02056   -0.02626
 56 Pd    0.01200    0.01440   -0.01674
 57 Pd   -0.01743    0.00560    0.01637
 58 Pd   -0.00561    0.02085    0.01044
 59 Pd    0.00402    0.03519   -0.02026
 60 Pd   -0.01843    0.01000    0.01011
 61 Pd   -0.00552    0.02216   -0.03282
 62 Pd    0.00949   -0.00603    0.00131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.720033   -0.013021    9.845564    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126409    2.448628    9.984621    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565454   -0.011251   10.003260    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947266    2.449076    9.974339    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.394210    3.284889   12.326196    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956576    0.804228   12.306802    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526689    3.283162   12.321511    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128712    0.798822   12.298963    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541235    1.647409   14.643501    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970533    4.087438   14.709050    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384343    1.649151   14.644434    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793239    4.087238   14.700729    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246135    4.936350   16.914033    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783438    2.463439   17.039562    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951454    2.416491   16.941692    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.557431    4.931249   10.001873    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950517    7.359426   10.022830    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372448    4.949415   10.012371    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804537    7.352628   10.018858    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212000    8.183997   12.314467    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802113    5.746038   12.352695    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383954    8.175644   12.308250    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958348    5.761742   12.357126    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.379072    6.504761   14.737827    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.786562    8.996326   14.607814    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219428    6.536095   14.617617    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633172    9.012257   14.632558    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384407   -0.017938   16.947572    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636525    7.356718   16.942282    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539166   -0.012314   16.953232    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.839440    7.414832   16.939490    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370856   -0.023006   10.012401    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.802895    2.449563    9.866174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.846031   -0.029870    9.977399    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286385    2.468438    9.970656    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693108    3.305452   12.303413    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.274700    0.816926   12.279516    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.215545    3.293355   12.317230    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787779    0.800254   12.314578    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.191480    1.644986   14.628740    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620398    4.109849   14.608448    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.705730    1.645070   14.650817    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125247    4.114907   14.653015    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.552781    4.946220   17.035733    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.119806    2.448565   17.108652    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.679181    4.928234   16.930454    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.263451    2.469685   16.953819    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210416    4.931896   10.024822    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631596    7.385036   10.034852    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.707087    4.924289    9.876313    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133111    7.383609   10.012901    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524876    8.174637   12.324843    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112323    5.748817   12.313531    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058928    8.189130   12.322858    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636225    5.735571   12.319231    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055890    6.537228   14.608699    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.485789    9.009590   14.614579    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529977    6.547556   14.634801    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.944686    8.991652   14.610987    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.693275   -0.029259   16.952363    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.933440    7.424642   16.952828    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868507   -0.006162   16.922674    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104818    7.389727   16.912223    ( 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 18:33:26  -182.260256  -3.18
iter:   2 18:36:11  -182.645613  -3.24  -2.74
iter:   3 18:38:55  -182.295640c -3.52  -2.46
iter:   4 18:41:43  -182.117413  -4.32  -2.68
iter:   5 18:44:27  -182.116424c -5.08  -3.42
iter:   6 18:47:11  -182.114783c -5.24  -3.50
iter:   7 18:49:56  -182.114236c -5.34  -3.62
iter:   8 18:52:43  -182.114339c -5.73  -3.77
iter:   9 18:55:30  -182.114148c -6.34  -3.87
iter:  10 18:58:14  -182.114682c -6.28  -3.91
iter:  11 19:00:57  -182.114124c -6.16  -3.78
iter:  12 19:03:42  -182.113902c -6.58  -4.12c
iter:  13 19:06:29  -182.113973c -6.81  -4.23c
iter:  14 19:09:18  -182.113941c -7.08  -4.25c
iter:  15 19:12:00  -182.113910c -7.09  -4.34c
iter:  16 19:14:31  -182.113918c -7.11  -4.35c
iter:  17 19:17:09  -182.113896c -7.31  -4.30c
iter:  18 19:19:48  -182.113826c -7.44c -4.65c

Converged after 18 iterations.

Dipole moment: (-27.381267, 6.314421, 0.063515) |e|*Ang

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

Kinetic:       -330.640019
Potential:      +55.127147
External:        +0.000000
XC:             +99.897622
Entropy (-ST):   -3.607642
Local:           -4.694755
--------------------------
Free energy:   -183.917647
Extrapolated:  -182.113826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52066    1.38217
  0   473     -0.50988    1.33525
  0   474     -0.48992    1.24391
  0   475     -0.47282    1.16200

  1   472     -0.45762    1.08721
  1   473     -0.45133    1.05589
  1   474     -0.43516    0.97511
  1   475     -0.41968    0.89809


Fermi level: -0.44014

No gap

Forces in eV/Ang:
  0 Au    0.00136    0.00269    0.01406
  1 Pd    0.01358    0.00878   -0.00956
  2 Pd   -0.00526    0.00442    0.00243
  3 Pd   -0.00170   -0.00064    0.00988
  4 Au   -0.00055   -0.00948    0.03307
  5 Pd    0.00121   -0.01760   -0.00093
  6 Au   -0.00800   -0.00897    0.01047
  7 Pd    0.01204   -0.00349   -0.00235
  8 Pd   -0.00001   -0.00729    0.01261
  9 Pd   -0.00115    0.00026    0.02114
 10 Pd   -0.00253   -0.00820    0.00909
 11 Pd    0.01061    0.00304   -0.01253
 12 Pd    0.00475   -0.01301   -0.00486
 13 Au    0.00495    0.00184   -0.03133
 14 Pd   -0.00329    0.01847    0.02982
 15 Pd    0.00697   -0.00633    0.01746
 16 Pd   -0.00279   -0.01551    0.00838
 17 Pd    0.00744   -0.00186    0.02326
 18 Pd    0.00692   -0.00182    0.01687
 19 Pd    0.00751   -0.00298   -0.00352
 20 Pd    0.01702    0.00110    0.00292
 21 Pd    0.00445   -0.00353    0.01378
 22 Pd   -0.00536    0.00789    0.00851
 23 Au   -0.00389    0.00837   -0.00148
 24 Pd    0.00117   -0.00362   -0.00656
 25 Pd    0.00991   -0.00524    0.01555
 26 Au    0.00795   -0.01703   -0.01493
 27 Pd   -0.00031    0.00585    0.00057
 28 Pd    0.01018    0.00297   -0.01989
 29 Pd   -0.01185    0.00406    0.01054
 30 Pd   -0.00784    0.00186    0.01293
 31 Pd   -0.00666    0.01293    0.00246
 32 Au   -0.00652    0.00813    0.01336
 33 Pd    0.01009    0.00880   -0.01442
 34 Pd   -0.00024    0.00132   -0.03274
 35 Pd    0.00109    0.00156   -0.01008
 36 Au   -0.01175   -0.01750   -0.01028
 37 Pd    0.01267    0.00132    0.00347
 38 Pd    0.00468   -0.00664    0.00336
 39 Pd   -0.00551    0.00657   -0.01431
 40 Pd   -0.01290    0.01634   -0.00401
 41 Au   -0.00488    0.00219   -0.01535
 42 Pd   -0.00725    0.00210   -0.01155
 43 Au    0.00686   -0.01346   -0.00034
 44 Au   -0.00995   -0.00389   -0.01854
 45 Pd   -0.00988    0.00172    0.00136
 46 Pd    0.00003    0.01320   -0.00358
 47 Pd   -0.01011   -0.00369   -0.01061
 48 Pd    0.00651   -0.00197   -0.01091
 49 Au    0.00084   -0.01061    0.01416
 50 Pd   -0.00144   -0.00195    0.00155
 51 Pd   -0.00404   -0.00342   -0.00874
 52 Pd   -0.00038    0.01338    0.02202
 53 Pd   -0.00448    0.00739   -0.01492
 54 Pd   -0.01143    0.00160    0.00005
 55 Pd   -0.00497   -0.00084   -0.02277
 56 Pd   -0.00384   -0.00022   -0.01728
 57 Pd   -0.00139    0.01216    0.00858
 58 Pd   -0.00857   -0.01516    0.01132
 59 Pd   -0.00488    0.01419   -0.01281
 60 Pd   -0.00532    0.00740    0.00045
 61 Pd    0.00052    0.00281   -0.01318
 62 Pd    0.00669   -0.00197    0.00382

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    68.165    68.165   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    298.934   298.934   1.2% |
Hamiltonian:                                35.570     0.183   0.0% |
 Atomic:                                     5.349     3.876   0.0% |
  XC Correction:                             1.473     1.473   0.0% |
 Calculate atomic Hamiltonians:             22.912    22.912   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.104     0.104   0.0% |
 XC 3D grid:                                 7.013     7.013   0.0% |
LCAO initialization:                       271.383     0.418   0.0% |
 LCAO eigensolver:                           9.545     0.006   0.0% |
  Calculate projections:                     0.139     0.139   0.0% |
  DenseAtomicCorrection:                     0.149     0.149   0.0% |
  Distribute overlap matrix:                 0.031     0.031   0.0% |
  Orbital Layouts:                           0.919     0.919   0.0% |
  Potential matrix:                          8.169     8.169   0.0% |
  Sum over cells:                            0.132     0.132   0.0% |
 LCAO to grid:                             259.015   259.015   1.0% |
 Set positions (LCAO WFS):                   2.406     0.570   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.361     1.361   0.0% |
  ST tci:                                    0.385     0.385   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.943     0.943   0.0% |
Redistribute:                                0.119     0.119   0.0% |
SCF-cycle:                               24803.777   761.078   3.0% ||
 Davidson:                               21454.361  4201.106  16.4% |------|
  Apply H:                                1916.206  1876.370   7.3% |--|
   HMM T:                                   39.837    39.837   0.2% |
  Subspace diag:                          3537.068     0.055   0.0% |
   calc_h_matrix:                         2515.593   666.129   2.6% ||
    Apply H:                              1849.464  1807.469   7.1% |--|
     HMM T:                                 41.995    41.995   0.2% |
   diagonalize:                             99.528    99.528   0.4% |
   rotate_psi:                             921.891   921.891   3.6% ||
  calc. matrices:                         7778.561  4054.544  15.9% |-----|
   Apply H:                               3724.017  3645.903  14.3% |-----|
    HMM T:                                  78.114    78.114   0.3% |
  diagonalize:                            2423.836  2423.836   9.5% |---|
  rotate_psi:                             1597.584  1597.584   6.2% |-|
 Density:                                 1689.777     0.011   0.0% |
  Atomic density matrices:                   6.762     6.762   0.0% |
  Mix:                                     665.688   665.688   2.6% ||
  Multipole moments:                         0.197     0.197   0.0% |
  Pseudo density:                         1017.119  1017.108   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              815.012     4.252   0.0% |
  Atomic:                                  143.251   108.766   0.4% |
   XC Correction:                           34.486    34.486   0.1% |
  Calculate atomic Hamiltonians:           504.432   504.432   2.0% ||
  Communicate:                               0.112     0.112   0.0% |
  Poisson:                                   2.244     2.244   0.0% |
  XC 3D grid:                              160.720   160.720   0.6% |
 Orthonormalize:                            83.549     0.004   0.0% |
  calc_s_matrix:                            14.609    14.609   0.1% |
  inverse-cholesky:                          2.336     2.336   0.0% |
  projections:                              47.853    47.853   0.2% |
  rotate_psi_s:                             18.747    18.747   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      98.676    98.676   0.4% |
-------------------------------------------------------------------
Total:                                             25577.568 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:20:37 2023
