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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 13:28:45 2023
Arch:   x86_64
Pid:    72425
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: -14094373.452967

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.17 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:36:57  -238.666382
iter:   2 13:39:37  -221.476708  -1.34  -1.20
iter:   3 13:42:15  -210.002262  -1.19  -1.27
iter:   4 13:44:53  -224.586587  -0.77  -1.36
iter:   5 13:47:30  -195.929657  -1.27  -1.47
iter:   6 13:50:08  -188.935957  -1.96  -1.78
iter:   7 13:52:47  -188.354244  -2.40  -1.82
iter:   8 13:55:25  -187.209855  -2.13  -1.87
iter:   9 13:58:04  -185.141205  -2.32  -1.92
iter:  10 14:00:45  -184.996381  -2.83  -2.09
iter:  11 14:03:24  -184.844214c -2.91  -2.15
iter:  12 14:06:02  -184.661883c -3.39  -2.23
iter:  13 14:08:41  -184.546534c -2.94  -2.33
iter:  14 14:11:21  -184.504981c -3.52  -2.52
iter:  15 14:14:01  -184.478449c -3.87  -2.66
iter:  16 14:16:38  -184.462345c -3.91  -2.77
iter:  17 14:19:21  -184.476291c -4.00  -2.88
iter:  18 14:21:59  -184.456678c -4.51  -2.84
iter:  19 14:24:41  -184.448369c -4.92  -2.97
iter:  20 14:27:20  -184.450050c -4.82  -3.05
iter:  21 14:30:01  -184.449605c -4.79  -3.11
iter:  22 14:32:39  -184.449493c -5.23  -3.20
iter:  23 14:35:17  -184.450968c -5.51  -3.28
iter:  24 14:37:56  -184.452991c -5.43  -3.31
iter:  25 14:40:35  -184.449648c -5.23  -3.30
iter:  26 14:43:16  -184.450078c -5.66  -3.53
iter:  27 14:45:55  -184.449856c -5.85  -3.62
iter:  28 14:48:31  -184.449283c -6.14  -3.67
iter:  29 14:51:05  -184.449378c -6.06  -3.76
iter:  30 14:53:41  -184.449709c -6.15  -3.81
iter:  31 14:56:21  -184.448440c -6.10  -3.71
iter:  32 14:59:01  -184.448356c -6.22  -4.05c
iter:  33 15:01:40  -184.448233c -7.03  -4.18c
iter:  34 15:04:20  -184.448111c -7.15  -4.22c
iter:  35 15:07:02  -184.448066c -7.19  -4.32c
iter:  36 15:09:45  -184.448076c -7.28  -4.35c
iter:  37 15:12:27  -184.447941c -7.58c -4.26c

Converged after 37 iterations.

Dipole moment: (-32.096242, -1.607946, 0.006725) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -303.298839
Potential:      +36.401381
External:        +0.000000
XC:             +88.445103
Entropy (-ST):   -3.453182
Local:           -4.268995
--------------------------
Free energy:   -186.174532
Extrapolated:  -184.447941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42909    1.41785
  0   476     -0.41974    1.37853
  0   477     -0.40630    1.31955
  0   478     -0.38902    1.24000

  1   475     -0.37845    1.18960
  1   476     -0.35359    1.06748
  1   477     -0.33492    0.97427
  1   478     -0.31809    0.89054


Fermi level: -0.34007

No gap

Forces in eV/Ang:
  0 Pd   -0.11974    0.07497   -0.09672
  1 Pd   -0.11139    0.08505   -0.06599
  2 Au    0.09651    0.15949   -0.47298
  3 Pd    0.14300    0.06674   -0.04545
  4 Pd    0.18625    0.10259   -0.13842
  5 Pd    0.19819   -0.17659   -0.07920
  6 Au   -0.01952    0.16899   -0.19360
  7 Pd   -0.11418   -0.10019    0.06711
  8 Au   -0.40476   -0.24504   -0.04702
  9 Pd    0.07407    0.35335   -0.37699
 10 Au    0.18161   -0.12507   -0.21581
 11 Pd   -0.12202    0.10676   -0.21167
 12 Pd    0.03026   -0.02325    0.19287
 13 Pd    0.18158   -0.02273    0.22875
 14 Au    0.29627    0.17235    0.51454
 15 Au    0.00023   -0.20389    0.84655
 16 Pd    0.07555   -0.05010   -0.04933
 17 Pd    0.08675   -0.07029   -0.09688
 18 Pd   -0.06882   -0.08123    0.06853
 19 Au   -0.11254   -0.16605   -0.44744
 20 Pd    0.11403    0.00624    0.21747
 21 Pd   -0.09992   -0.16468    0.04408
 22 Pd    0.11476   -0.09066    0.21782
 23 Pd    0.18347   -0.01434    0.08546
 24 Pd   -0.12164    0.12852   -0.22418
 25 Pd   -0.16095   -0.02976   -0.05004
 26 Au   -0.09543    0.21884   -0.02170
 27 Pd    0.09337   -0.19244   -0.04962
 28 Pd    0.03472   -0.22707    0.09157
 29 Pd    0.07373    0.08909    0.04043
 30 Pd   -0.07615   -0.19453    0.08765
 31 Pd   -0.01170    0.14125    0.04512
 32 Pd    0.04814    0.12498    0.02344
 33 Pd   -0.04792   -0.00842    0.10378
 34 Pd    0.00183    0.15615   -0.18784
 35 Pd    0.01196    0.09690   -0.01106
 36 Pd   -0.02200    0.11634   -0.13862
 37 Au    0.23376    0.11837   -0.22542
 38 Pd   -0.14331    0.17916   -0.29984
 39 Pd   -0.26527    0.09953   -0.24731
 40 Au    0.00851   -0.11416    0.22266
 41 Au    0.23691    0.02525    0.00533
 42 Pd    0.13341   -0.10889    0.12987
 43 Pd   -0.14812    0.14895   -0.06644
 44 Au   -0.31001    0.18200    0.47502
 45 Pd   -0.25652   -0.08504    0.11324
 46 Pd   -0.02867    0.02919    0.06892
 47 Pd    0.08993   -0.04265    0.16802
 48 Pd    0.09065   -0.10057    0.11292
 49 Pd    0.08104   -0.10961    0.03949
 50 Pd   -0.08822   -0.10743    0.06828
 51 Au   -0.11806   -0.06754   -0.61188
 52 Au    0.03719   -0.13563    0.21052
 53 Pd   -0.15764   -0.09181    0.21482
 54 Pd   -0.22860    0.03567    0.22303
 55 Pd    0.08182   -0.00311   -0.20353
 56 Pd    0.21442    0.14543   -0.07995
 57 Pd   -0.09109   -0.27311    0.09700
 58 Pd   -0.03145    0.06922   -0.07501
 59 Pd    0.16547   -0.19145    0.26255
 60 Pd    0.01990   -0.02039   -0.07362
 61 Pd    0.00199    0.24761   -0.06564
 62 Pd    0.02165   -0.12015    0.02540
 63 Pd   -0.07916    0.10800   -0.10907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690297    0.007497    9.990328    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109897    2.465877    9.993401    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549452    0.015949    9.952702    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972865    2.464046    9.995455    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395954    3.286755   12.302990    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978384    0.801465   12.308913    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.537849    3.293395   12.297472    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109618    0.809105   12.323544    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.499325    1.613744   14.628963    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965972    4.130955   14.595966    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395490    1.625741   14.612085    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783891    4.106296   14.612498    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217884    4.912419   16.969784    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814252    2.455099   16.973373    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.406956    4.931979   17.001951    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958588    2.436983   17.035152    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547356    4.909735    9.995067    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967240    7.365087    9.990312    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370447    4.906621   10.006853    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.784840    7.355511    9.955256    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226261    8.191864   12.338580    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786102    5.717400   12.321241    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388805    8.182175   12.338615    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976912    5.732434   12.325378    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365165    6.565844   14.611247    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779999    9.007388   14.628662    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.205315    6.574876   14.631495    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642960    8.991120   14.628703    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380802   -0.022707   16.959655    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640996    7.381025   16.954540    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532186   -0.019453   16.959263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794924    7.386241   16.955010    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382143    0.012498   10.002344    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791302    2.456530   10.010378    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864926    0.015615    9.981216    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284703    2.467062    9.998894    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700072    3.288130   12.302971    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.306884    0.830961   12.294290    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200527    3.294412   12.286848    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.769567    0.829077   12.292102    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215709    1.626832   14.655931    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.657313    4.098145   14.634198    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715613    1.627359   14.646652    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106224    4.110515   14.627021    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.508799    4.932944   16.997999    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.095384    2.448868   16.961822    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699405    4.917663   16.957389    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292500    2.453107   16.967300    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223924    4.904687   10.011292    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641727    7.361155   10.003949    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693450    4.904001   10.006828    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109231    7.365363    9.938812    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.543520    8.177677   12.337885    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105272    5.724687   12.338314    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029527    8.194807   12.339136    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641804    5.733557   12.296479    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073829    6.567535   14.625671    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462042    8.983054   14.643365    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536655    6.559914   14.626164    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975112    8.991219   14.659920    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704262   -0.002039   16.943136    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958764    7.396877   16.943934    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866908   -0.012015   16.953038    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113121    7.382916   16.939591    ( 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 15:16:18  -189.939014  -1.57
iter:   2 15:18:59  -196.750740  -1.84  -1.99
iter:   3 15:21:39  -187.190830  -2.15  -1.80
iter:   4 15:24:20  -185.213624  -2.82  -2.14
iter:   5 15:27:00  -184.994274  -3.11  -2.41
iter:   6 15:29:44  -184.802347c -3.37  -2.52
iter:   7 15:32:25  -184.760198c -3.63  -2.72
iter:   8 15:35:00  -184.746264c -3.80  -2.84
iter:   9 15:37:37  -184.737373c -4.36  -2.95
iter:  10 15:40:17  -184.732006c -4.84  -3.05
iter:  11 15:42:53  -184.728344c -4.82  -3.11
iter:  12 15:45:29  -184.726196c -4.69  -3.22
iter:  13 15:48:15  -184.726824c -5.05  -3.34
iter:  14 15:50:59  -184.726148c -5.44  -3.44
iter:  15 15:53:44  -184.726626c -5.47  -3.54
iter:  16 15:56:29  -184.728824c -5.43  -3.52
iter:  17 15:59:13  -184.724743c -5.56  -3.41
iter:  18 16:01:59  -184.724330c -6.06  -3.80
iter:  19 16:04:45  -184.724350c -6.26  -3.90
iter:  20 16:07:33  -184.724249c -6.25  -3.95
iter:  21 16:10:17  -184.724316c -6.43  -4.07c
iter:  22 16:13:02  -184.724478c -6.61  -4.14c
iter:  23 16:15:49  -184.724333c -6.99  -4.00
iter:  24 16:18:34  -184.724318c -7.22  -4.26c
iter:  25 16:21:20  -184.724393c -7.34  -4.30c
iter:  26 16:24:07  -184.724407c -7.22  -4.33c
iter:  27 16:26:52  -184.724448c -7.52c -4.40c

Converged after 27 iterations.

Dipole moment: (-36.752941, -2.705574, 0.004009) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -320.036441
Potential:      +50.580590
External:        +0.000000
XC:             +90.727207
Entropy (-ST):   -3.461298
Local:           -4.265154
--------------------------
Free energy:   -186.455097
Extrapolated:  -184.724448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43573    1.42030
  0   476     -0.42498    1.37504
  0   477     -0.41296    1.32228
  0   478     -0.39578    1.24332

  1   475     -0.38390    1.18668
  1   476     -0.35995    1.06901
  1   477     -0.34182    0.97849
  1   478     -0.32443    0.89196


Fermi level: -0.34612

No gap

Forces in eV/Ang:
  0 Pd    0.01352   -0.02918   -0.06936
  1 Pd   -0.03936    0.01358   -0.03647
  2 Au   -0.02131    0.00522   -0.19324
  3 Pd    0.05637    0.02918   -0.02289
  4 Pd   -0.01549   -0.01180   -0.06420
  5 Pd   -0.08914    0.01301   -0.06225
  6 Au    0.03640   -0.09151   -0.03837
  7 Pd    0.07687   -0.04990   -0.15167
  8 Au    0.18327    0.08057    0.10449
  9 Pd   -0.03618   -0.02887    0.18128
 10 Au   -0.18901    0.05713    0.16809
 11 Pd    0.02460    0.04519    0.05147
 12 Pd    0.07225    0.00944    0.00639
 13 Pd    0.02685   -0.00877    0.07686
 14 Au   -0.03099    0.02396    0.17340
 15 Au   -0.00927   -0.00186    0.19734
 16 Pd    0.00596    0.04551   -0.01507
 17 Pd   -0.03041   -0.00477    0.03192
 18 Pd   -0.02368   -0.03707    0.00875
 19 Au    0.02986   -0.00199   -0.14729
 20 Pd   -0.05439    0.02049   -0.15773
 21 Pd    0.03927    0.06490   -0.08076
 22 Pd    0.09484   -0.04183   -0.07752
 23 Pd    0.01852    0.05679   -0.09334
 24 Pd   -0.02574   -0.01144    0.07314
 25 Pd   -0.05259   -0.06017    0.02213
 26 Au    0.01500   -0.08809    0.06959
 27 Pd    0.00234    0.03572    0.09025
 28 Pd    0.00060   -0.04349    0.01125
 29 Pd    0.02330   -0.00861    0.00385
 30 Pd   -0.01585   -0.08846    0.00611
 31 Pd   -0.00376    0.06805   -0.00075
 32 Pd    0.03285   -0.01310   -0.03293
 33 Pd   -0.01135    0.01169   -0.04037
 34 Pd   -0.01633   -0.00071   -0.03939
 35 Pd   -0.00885    0.05707   -0.08096
 36 Pd   -0.02206    0.00904   -0.02211
 37 Au   -0.10918    0.01005    0.06855
 38 Pd    0.02525   -0.01289    0.02211
 39 Pd    0.11827   -0.04881   -0.08493
 40 Au    0.10906   -0.04566   -0.07266
 41 Au   -0.08026    0.03396   -0.01775
 42 Pd   -0.12264   -0.01517    0.01674
 43 Pd    0.09117    0.01774    0.07379
 44 Au    0.03624   -0.00968    0.16152
 45 Pd   -0.05547   -0.00829    0.06485
 46 Pd   -0.06833    0.04978    0.04610
 47 Pd    0.03860   -0.01468    0.10356
 48 Pd    0.00426   -0.00893    0.00894
 49 Pd   -0.02499    0.01269    0.05071
 50 Pd    0.01557   -0.03394   -0.00451
 51 Au    0.01206   -0.00441   -0.18302
 52 Au   -0.06253    0.04686   -0.15038
 53 Pd   -0.03496    0.10051   -0.07545
 54 Pd    0.05260   -0.04952   -0.07235
 55 Pd   -0.03109    0.02178    0.00550
 56 Pd   -0.01904   -0.01011    0.00827
 57 Pd    0.03995   -0.02359    0.00534
 58 Pd    0.01948   -0.06994    0.09647
 59 Pd    0.00026    0.03397    0.02521
 60 Pd    0.02177    0.00155    0.01820
 61 Pd    0.00006    0.02500   -0.02087
 62 Pd   -0.00495   -0.05817    0.05429
 63 Pd   -0.03609    0.03548   -0.02165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689962    0.005592    9.981860    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104283    2.468482    9.988731    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548659    0.018767    9.926198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980669    2.467982    9.992466    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397041    3.287020   12.294453    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972124    0.800263   12.301422    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.541286    3.286474   12.290781    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115830    0.802575   12.309021    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.512235    1.618459   14.638956    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963339    4.133072   14.609071    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.378796    1.629781   14.626152    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784654    4.112439   14.614720    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225694    4.913049   16.973200    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819595    2.453878   16.984497    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.408038    4.936894   17.027027    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.957646    2.433872   17.067429    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549047    4.913662    9.992822    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965379    7.363593    9.992182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367044    4.901672   10.008728    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.786276    7.352929    9.933807    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222342    8.194046   12.325593    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788680    5.721665   12.313628    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.400132    8.176605   12.333822    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.981432    5.738026   12.317073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360795    6.566518   14.615501    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.772324    9.000819   14.630204    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.205478    6.569018   14.638289    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644536    8.992009   14.637206    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381361   -0.030401   16.962116    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644431    7.381423   16.955512    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529477   -0.031271   16.961143    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794372    7.395212   16.955580    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386187    0.012951    9.999318    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789457    2.457603   10.007745    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863285    0.017779    9.974503    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283971    2.474277    9.990469    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697504    3.290720   12.298727    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.299087    0.833683   12.298059    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201051    3.295663   12.284809    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777840    0.825519   12.279888    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226965    1.620535   14.651704    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.652515    4.101973   14.632463    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705004    1.624250   14.650222    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113410    4.114461   14.633602    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.508057    4.934563   17.021296    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.086045    2.446803   16.970065    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692019    4.923163   16.963083    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297730    2.450998   16.980280    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225657    4.902334   10.013823    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640337    7.360880   10.009692    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693775    4.898997   10.007346    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108770    7.363944    9.911360    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.537669    8.180517   12.325549    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.099444    5.733632   12.333690    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.031622    8.190263   12.334946    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639802    5.735736   12.294125    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.074958    6.568587   14.625369    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464816    8.976732   14.645300    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538193    6.553765   14.634938    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.977510    8.991944   14.666256    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706769   -0.002173   16.943940    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958799    7.402978   16.940862    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866713   -0.019675   16.958945    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108302    7.388086   16.935818    ( 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 16:30:54  -186.053238  -2.41
iter:   2 16:33:41  -187.006487  -2.40  -2.25
iter:   3 16:36:30  -186.255215  -2.72  -2.18
iter:   4 16:39:17  -184.814628  -3.52  -2.24
iter:   5 16:42:03  -184.792446  -4.19  -2.98
iter:   6 16:44:50  -184.783942c -4.37  -3.08
iter:   7 16:47:35  -184.779440c -4.76  -3.22
iter:   8 16:50:22  -184.778198c -4.97  -3.38
iter:   9 16:53:10  -184.777714c -5.52  -3.48
iter:  10 16:55:54  -184.778419c -5.59  -3.55
iter:  11 16:58:39  -184.779031c -5.55  -3.54
iter:  12 17:01:21  -184.777440c -5.84  -3.56
iter:  13 17:04:05  -184.777127c -6.07  -3.83
iter:  14 17:06:49  -184.777198c -6.49  -3.92
iter:  15 17:09:28  -184.777041c -6.65  -4.02c
iter:  16 17:12:10  -184.776945c -6.58  -4.05c
iter:  17 17:14:51  -184.777005c -6.64  -4.08c
iter:  18 17:17:36  -184.776840c -6.87  -4.06c
iter:  19 17:20:21  -184.776770c -7.09  -4.27c
iter:  20 17:23:05  -184.776836c -6.75  -4.37c
iter:  21 17:25:52  -184.776773c -7.40c -4.57c

Converged after 21 iterations.

Dipole moment: (-37.097858, -1.716627, 0.002700) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -325.775372
Potential:      +55.298914
External:        +0.000000
XC:             +91.758332
Entropy (-ST):   -3.463001
Local:           -4.327147
--------------------------
Free energy:   -186.508274
Extrapolated:  -184.776773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44080    1.42225
  0   476     -0.42946    1.37459
  0   477     -0.41860    1.32700
  0   478     -0.40104    1.24645

  1   475     -0.38760    1.18238
  1   476     -0.36366    1.06464
  1   477     -0.34657    0.97928
  1   478     -0.32813    0.88758


Fermi level: -0.35071

No gap

Forces in eV/Ang:
  0 Pd   -0.01501   -0.01999   -0.02846
  1 Pd   -0.00196    0.00038   -0.04506
  2 Au   -0.00108    0.00742   -0.14743
  3 Pd   -0.00066   -0.00387   -0.05847
  4 Pd   -0.01768   -0.03537    0.07412
  5 Pd   -0.03142   -0.00665   -0.02170
  6 Au   -0.00327   -0.00716    0.03967
  7 Pd    0.03133   -0.00042   -0.05047
  8 Au   -0.00146    0.04395    0.06569
  9 Pd   -0.00840   -0.03435    0.16116
 10 Au    0.03105    0.05262    0.06582
 11 Pd   -0.02518   -0.03717    0.07680
 12 Pd    0.01505    0.00139    0.02509
 13 Pd    0.01229   -0.00900    0.00046
 14 Au   -0.01753   -0.00494    0.09739
 15 Au   -0.01406    0.01060    0.14427
 16 Pd   -0.01571    0.02497   -0.01517
 17 Pd   -0.01330    0.02141   -0.00655
 18 Pd    0.00502    0.00827   -0.04443
 19 Au    0.01272    0.00038   -0.11740
 20 Pd   -0.01973    0.00866   -0.08507
 21 Pd    0.03894    0.05666   -0.03779
 22 Pd   -0.00270    0.01647   -0.08725
 23 Pd   -0.03877    0.00703   -0.00085
 24 Pd    0.00203   -0.06362    0.06303
 25 Pd    0.03604    0.02378   -0.03782
 26 Au    0.00352    0.00057   -0.00689
 27 Pd   -0.03635    0.01202   -0.00829
 28 Pd   -0.00264    0.02528    0.03645
 29 Pd   -0.00500   -0.02722    0.03579
 30 Pd    0.00450   -0.00676    0.01890
 31 Pd   -0.00351   -0.00724    0.03064
 32 Pd   -0.00073   -0.03066   -0.04333
 33 Pd    0.01986    0.01088   -0.07357
 34 Pd    0.02107   -0.00806   -0.05520
 35 Pd   -0.01538   -0.00748   -0.06037
 36 Pd    0.02421   -0.02382    0.04324
 37 Au    0.01636   -0.04377   -0.02960
 38 Pd    0.00625   -0.01919    0.05476
 39 Pd    0.00637   -0.00276    0.06493
 40 Au   -0.10497    0.01503    0.01843
 41 Au   -0.01200   -0.01901    0.00471
 42 Pd    0.04507    0.03088   -0.03191
 43 Pd    0.04984   -0.03284    0.04976
 44 Au    0.02986   -0.02583    0.11937
 45 Pd    0.01615    0.00729    0.03514
 46 Pd   -0.02087    0.02242    0.03088
 47 Pd   -0.01218   -0.00317    0.05708
 48 Pd   -0.01296    0.01343   -0.03233
 49 Pd   -0.01532    0.02303    0.00274
 50 Pd    0.02593    0.01313   -0.03518
 51 Au    0.00595   -0.00205   -0.12734
 52 Au    0.00396    0.00363   -0.06358
 53 Pd    0.03582    0.03450   -0.06784
 54 Pd    0.03362    0.00361   -0.06599
 55 Pd   -0.03927    0.02196    0.04556
 56 Pd   -0.04337   -0.03725   -0.00294
 57 Pd    0.03743    0.07470   -0.05684
 58 Pd    0.02437   -0.03805    0.01589
 59 Pd   -0.04114   -0.00627   -0.07977
 60 Pd    0.00681    0.01325    0.06009
 61 Pd   -0.00230   -0.02733    0.03369
 62 Pd   -0.01049    0.00345    0.04906
 63 Pd   -0.00159   -0.02005    0.03194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686784    0.002059    9.972002    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099874    2.470675    9.978962    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548674    0.022607    9.885755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986229    2.470237    9.981907    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396390    3.282754   12.299107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965145    0.797391   12.293247    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.542749    3.282410   12.291193    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123331    0.797913   12.293436    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.517072    1.626005   14.654152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961038    4.131750   14.637730    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.374464    1.638981   14.642684    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780652    4.111476   14.625742    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232772    4.913474   16.980179    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.825806    2.451689   16.992792    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.408142    4.940294   17.059652    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.955047    2.432165   17.113397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548299    4.919299    9.988946    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962919    7.365319    9.991710    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365260    4.899346   10.003890    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.788223    7.350315    9.900921    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217897    8.196653   12.306939    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795191    5.731320   12.303880    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407326    8.175027   12.319783    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979777    5.742310   12.312529    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357642    6.558585   14.625670    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771839    9.000105   14.625326    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.205445    6.567047   14.641234    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640854    8.992990   14.640788    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381549   -0.032898   16.969483    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646270    7.378324   16.961544    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527987   -0.040665   16.965596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793455    7.400509   16.960657    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388838    0.009629    9.991390    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790897    2.459765    9.996218    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865357    0.018964    9.961220    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281387    2.478185    9.976597    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699313    3.289615   12.301498    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.298333    0.829787   12.294531    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201308    3.294845   12.289487    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781956    0.823649   12.280271    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.218612    1.618154   14.653322    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.649484    4.101697   14.632136    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706036    1.626114   14.648627    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123946    4.113085   14.644312    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.509847    4.933024   17.055764    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.081040    2.446044   16.980866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684364    4.929910   16.971437    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299718    2.448984   16.997473    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225436    4.902186   10.011428    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637830    7.363309   10.013807    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697129    4.897164   10.003028    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108561    7.362340    9.872320    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.534972    8.181840   12.310347    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.100061    5.743386   12.322540    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036208    8.188291   12.324379    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633468    5.740203   12.297930    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.070805    6.564810   14.624225    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471286    8.981899   14.638895    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542431    6.545029   14.642010    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974114    8.990188   14.660294    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709395   -0.000474   16.952618    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958500    7.404359   16.943446    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865225   -0.024591   16.969763    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104642    7.389022   16.937436    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:29:55  -186.599225  -2.25
iter:   2 17:32:39  -186.049657  -2.27  -2.15
iter:   3 17:35:25  -186.559028  -2.83  -2.36
iter:   4 17:38:10  -184.865331  -3.40  -2.20
iter:   5 17:40:59  -184.838634  -4.30  -2.87
iter:   6 17:43:46  -184.826135c -4.14  -3.01
iter:   7 17:46:33  -184.820235c -4.71  -3.15
iter:   8 17:49:19  -184.817881c -4.84  -3.28
iter:   9 17:52:05  -184.817398c -5.43  -3.39
iter:  10 17:54:50  -184.818931c -5.33  -3.45
iter:  11 17:57:38  -184.820793c -5.33  -3.44
iter:  12 18:00:23  -184.816764c -5.57  -3.40
iter:  13 18:03:09  -184.816120c -5.94  -3.78
iter:  14 18:05:55  -184.816081c -6.40  -3.82
iter:  15 18:08:41  -184.815920c -6.52  -3.91
iter:  16 18:11:27  -184.815630c -6.39  -3.94
iter:  17 18:14:13  -184.815868c -6.30  -4.00c
iter:  18 18:16:57  -184.815565c -6.52  -3.90
iter:  19 18:19:42  -184.815430c -7.03  -4.18c
iter:  20 18:22:29  -184.815492c -6.79  -4.28c
iter:  21 18:25:14  -184.815477c -7.19  -4.40c
iter:  22 18:27:59  -184.815475c -7.43c -4.48c

Converged after 22 iterations.

Dipole moment: (-36.330780, -0.920803, 0.004468) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -335.552113
Potential:      +63.417331
External:        +0.000000
XC:             +93.399977
Entropy (-ST):   -3.456787
Local:           -4.352276
--------------------------
Free energy:   -186.543868
Extrapolated:  -184.815475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44673    1.42304
  0   476     -0.43553    1.37600
  0   477     -0.42568    1.33293
  0   478     -0.40861    1.25504

  1   475     -0.39186    1.17523
  1   476     -0.36882    1.06175
  1   477     -0.35298    0.98261
  1   478     -0.33242    0.88042


Fermi level: -0.35645

No gap

Forces in eV/Ang:
  0 Pd    0.00128    0.00162   -0.03358
  1 Pd    0.02073   -0.00575   -0.02076
  2 Au    0.00104    0.00918   -0.07001
  3 Pd   -0.03117   -0.01420   -0.02575
  4 Pd   -0.01543    0.00506    0.06813
  5 Pd    0.02022   -0.00504    0.00468
  6 Au    0.00428    0.04525    0.04105
  7 Pd    0.01186    0.03544   -0.00901
  8 Au   -0.02927   -0.01764    0.01552
  9 Pd    0.00675   -0.02800    0.08789
 10 Au   -0.00082   -0.02164    0.01270
 11 Pd   -0.02168    0.00642    0.05920
 12 Pd   -0.03742   -0.00675    0.02228
 13 Pd   -0.01762    0.00943    0.02235
 14 Au    0.01511   -0.03031    0.04950
 15 Au    0.00356   -0.00832    0.07316
 16 Pd   -0.01098   -0.01499   -0.00711
 17 Pd    0.00963    0.01697   -0.05902
 18 Pd    0.01470    0.02195   -0.02222
 19 Au   -0.00872    0.01375   -0.06907
 20 Pd    0.01333    0.01202   -0.03422
 21 Pd   -0.02348   -0.00452    0.00543
 22 Pd   -0.04124    0.00259   -0.04153
 23 Pd   -0.00845   -0.06263    0.06918
 24 Pd    0.03986   -0.02675    0.00375
 25 Pd    0.02670    0.03744   -0.04428
 26 Au   -0.03226    0.04227   -0.02328
 27 Pd    0.00238    0.00901   -0.06220
 28 Pd   -0.00467    0.04154    0.01465
 29 Pd   -0.02046   -0.01086    0.02236
 30 Pd    0.02011    0.04606    0.02102
 31 Pd   -0.00192   -0.04941    0.01560
 32 Pd   -0.00527   -0.00899   -0.02897
 33 Pd    0.02097   -0.00439   -0.01535
 34 Pd    0.00562   -0.00212   -0.04366
 35 Pd   -0.00562   -0.03026    0.00485
 36 Pd    0.02693   -0.00887    0.01148
 37 Au    0.04995   -0.00386   -0.05060
 38 Pd   -0.00790   -0.01754    0.00643
 39 Pd   -0.05994    0.03251    0.03104
 40 Au   -0.01105    0.03670    0.05765
 41 Au    0.02694   -0.06149    0.05073
 42 Pd    0.03686    0.01015   -0.01336
 43 Pd   -0.02031    0.00786    0.03610
 44 Au   -0.01223   -0.01027    0.06427
 45 Pd    0.03498    0.01935    0.03349
 46 Pd    0.03746   -0.02081    0.00468
 47 Pd   -0.02895    0.00152   -0.02304
 48 Pd   -0.00002    0.01236   -0.02794
 49 Pd    0.00555    0.00867   -0.04923
 50 Pd   -0.00565    0.03071   -0.01287
 51 Au   -0.00025    0.01693   -0.05240
 52 Au    0.01214   -0.02488   -0.01485
 53 Pd    0.02816   -0.03018   -0.01887
 54 Pd    0.00708    0.02738   -0.02689
 55 Pd    0.01295   -0.01392    0.01274
 56 Pd    0.00953    0.00132   -0.01507
 57 Pd   -0.02878    0.01211   -0.02756
 58 Pd   -0.02967    0.01211   -0.02197
 59 Pd   -0.00556   -0.00968   -0.05572
 60 Pd   -0.02039    0.00704    0.00378
 61 Pd   -0.00722   -0.02755    0.03823
 62 Pd    0.00136    0.02504    0.00391
 63 Pd    0.02024   -0.03626    0.00662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686039    0.000538    9.961561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099604    2.471356    9.971669    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548459    0.025856    9.855394    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986123    2.470245    9.974275    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394281    3.282256   12.307018    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963583    0.795588   12.288966    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.545008    3.284965   12.294819    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129437    0.799290   12.282499    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.519306    1.627576   14.664252    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960325    4.127922   14.663162    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367003    1.640121   14.654368    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776858    4.114204   14.638121    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232321    4.912896   16.986337    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.826868    2.451966   17.002057    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.410423    4.938637   17.084379    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.954468    2.429576   17.147520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547093    4.920254    9.986089    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962827    7.367707    9.984078    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365648    4.900052   10.000020    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.788166    7.350709    9.874625    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217001    8.199848   12.292029    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794767    5.735096   12.299109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407560    8.173027   12.308092    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979586    5.736786   12.317866    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360855    6.552723   14.630794    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.772825    9.002813   14.618342    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.201066    6.570118   14.641263    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640624    8.995006   14.636194    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381120   -0.030362   16.974429    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645099    7.375992   16.966699    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529468   -0.040960   16.970398    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792739    7.398198   16.964446    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390260    0.007485    9.983985    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793618    2.460157    9.989765    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866145    0.019647    9.949100    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279594    2.477564    9.970328    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702693    3.288889   12.302490    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.302118    0.829011   12.287990    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200584    3.292458   12.291240    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777929    0.826306   12.280562    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.218704    1.620450   14.660142    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.650475    4.094372   14.638507    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707580    1.627044   14.647473    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126796    4.115077   14.654810    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.508641    4.931577   17.082476    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.081383    2.447866   16.991469    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684808    4.930863   16.976444    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298032    2.447905   17.003641    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225913    4.903115   10.007652    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637327    7.365205   10.010117    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697484    4.899237   10.000129    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108401    7.363800    9.844596    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533780    8.179867   12.299364    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.102222    5.745216   12.314899    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039440    8.189903   12.315932    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632692    5.740309   12.300122    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.071178    6.564174   14.621753    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470173    8.983032   14.633831    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540067    6.541982   14.644148    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973089    8.988754   14.652854    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708172    0.000963   16.955965    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957417    7.402874   16.948481    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864904   -0.025125   16.975477    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104773    7.385978   16.937565    ( 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 18:31:59  -185.829784  -2.53
iter:   2 18:34:44  -186.220470  -2.53  -2.28
iter:   3 18:37:30  -186.106562c -2.88  -2.31
iter:   4 18:40:16  -184.863624  -3.58  -2.26
iter:   5 18:43:03  -184.846760  -4.44  -2.98
iter:   6 18:45:48  -184.837254c -4.38  -3.12
iter:   7 18:48:31  -184.833236c -4.77  -3.29
iter:   8 18:51:13  -184.832547c -5.30  -3.44
iter:   9 18:53:58  -184.832088c -5.77  -3.51
iter:  10 18:56:41  -184.835291c -5.49  -3.57
iter:  11 18:59:27  -184.831851c -5.55  -3.43
iter:  12 19:02:11  -184.831499c -6.02  -3.72
iter:  13 19:04:58  -184.831116c -6.48  -3.91
iter:  14 19:07:43  -184.831169c -6.59  -3.92
iter:  15 19:10:27  -184.830943c -6.47  -4.01c
iter:  16 19:13:11  -184.831026c -6.53  -4.04c
iter:  17 19:15:58  -184.830684c -6.71  -3.94
iter:  18 19:18:42  -184.830730c -6.96  -4.21c
iter:  19 19:21:28  -184.830679c -7.18  -4.31c
iter:  20 19:24:12  -184.830755c -6.90  -4.41c
iter:  21 19:27:00  -184.830743c -7.49c -4.57c

Converged after 21 iterations.

Dipole moment: (-36.598273, -0.994133, 0.004680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -342.848295
Potential:      +69.474969
External:        +0.000000
XC:             +94.642031
Entropy (-ST):   -3.449934
Local:           -4.374481
--------------------------
Free energy:   -186.555710
Extrapolated:  -184.830743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45144    1.42482
  0   476     -0.44039    1.37853
  0   477     -0.43048    1.33527
  0   478     -0.41345    1.25766

  1   475     -0.39490    1.16922
  1   476     -0.37300    1.06132
  1   477     -0.35829    0.98781
  1   478     -0.33592    0.87661


Fermi level: -0.36073

No gap

Forces in eV/Ang:
  0 Pd    0.01538    0.01548   -0.02557
  1 Pd    0.02310    0.00058    0.00727
  2 Au    0.00656   -0.00068   -0.00135
  3 Pd   -0.02536   -0.00866    0.02080
  4 Pd   -0.00327    0.01376    0.04262
  5 Pd    0.01834    0.01503   -0.00676
  6 Au    0.00190    0.02518    0.04561
  7 Pd    0.00378    0.03654    0.01034
  8 Au   -0.05878   -0.01577   -0.01374
  9 Pd   -0.00153   -0.00472    0.05359
 10 Au    0.05102   -0.01992   -0.01014
 11 Pd   -0.00387   -0.00704    0.02564
 12 Pd   -0.03208   -0.00304    0.00917
 13 Pd   -0.03063    0.00508    0.02158
 14 Au   -0.00732   -0.02440    0.01412
 15 Au    0.00564   -0.00023    0.02019
 16 Pd   -0.00041   -0.01679    0.00561
 17 Pd    0.00952   -0.00982   -0.04856
 18 Pd    0.01093    0.01585    0.01307
 19 Au   -0.00658    0.01340   -0.00862
 20 Pd    0.01055   -0.00219   -0.01207
 21 Pd   -0.02315   -0.02457    0.01077
 22 Pd   -0.03630   -0.00715   -0.01280
 23 Pd    0.00388   -0.04047    0.06860
 24 Pd    0.00131    0.01277   -0.00611
 25 Pd    0.00940    0.02904   -0.02604
 26 Au    0.01846    0.02423   -0.03358
 27 Pd    0.00030   -0.02449   -0.04638
 28 Pd    0.00110    0.01229   -0.00170
 29 Pd   -0.01614    0.00708   -0.01577
 30 Pd    0.00811    0.03807    0.00325
 31 Pd   -0.00553   -0.02870   -0.00542
 32 Pd   -0.01385    0.01266   -0.01363
 33 Pd   -0.00190   -0.00146    0.02667
 34 Pd   -0.00623   -0.00006   -0.00743
 35 Pd    0.01023   -0.02057    0.03072
 36 Pd    0.01801    0.00588    0.00148
 37 Au    0.01894   -0.00260   -0.02588
 38 Pd   -0.01106    0.00259    0.00570
 39 Pd   -0.03255    0.03224    0.02694
 40 Au   -0.03464    0.00020    0.01598
 41 Au    0.01610    0.01345    0.02569
 42 Pd    0.05170   -0.01260   -0.00195
 43 Pd   -0.02671    0.00723    0.01433
 44 Au    0.00285    0.00107    0.01250
 45 Pd    0.02633    0.00550    0.01488
 46 Pd    0.03446   -0.02858   -0.00250
 47 Pd   -0.01270    0.00229   -0.02423
 48 Pd    0.00039    0.01067   -0.00400
 49 Pd    0.00819    0.00101   -0.05601
 50 Pd   -0.01499    0.02398    0.00179
 51 Au    0.00587    0.01019    0.01014
 52 Au    0.01493   -0.01681    0.00292
 53 Pd    0.01341   -0.03538    0.00610
 54 Pd   -0.00393    0.00865   -0.01682
 55 Pd    0.01779   -0.02625    0.01259
 56 Pd   -0.01199    0.00397   -0.01282
 57 Pd   -0.02169    0.00971   -0.00425
 58 Pd   -0.00712    0.02266   -0.02144
 59 Pd    0.00421   -0.02214   -0.02155
 60 Pd   -0.01671   -0.00861   -0.03943
 61 Pd   -0.00154   -0.02371    0.00342
 62 Pd    0.00195    0.01413   -0.02996
 63 Pd    0.01603   -0.01472   -0.00840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688079    0.001717    9.955305    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102037    2.471674    9.970599    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548883    0.026406    9.846626    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983513    2.469473    9.974982    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393062    3.283643   12.313367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964255    0.797393   12.286479    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.546213    3.287377   12.300989    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132297    0.803620   12.279458    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.515093    1.627157   14.666070    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959461    4.125839   14.677970    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369218    1.638690   14.657927    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775968    4.114404   14.644835    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229087    4.912529   16.988734    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823444    2.452574   17.007546    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.409364    4.935377   17.093245    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.954934    2.429132   17.159196    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546794    4.918970    9.986026    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963545    7.366993    9.976826    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366860    4.901791   10.000875    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.787800    7.352590    9.866380    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217348    8.200520   12.285121    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792348    5.733788   12.298372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.404164    8.171245   12.302803    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980115    5.731243   12.326365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361499    6.552806   14.632241    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773684    9.006299   14.613894    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.202692    6.572522   14.637964    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640570    8.992993   14.630569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381142   -0.028630   16.975347    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643056    7.376192   16.965853    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530671   -0.037204   16.971847    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791855    7.394840   16.964538    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389209    0.008337    9.980244    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793867    2.460211    9.991118    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865325    0.019647    9.945210    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280366    2.475492    9.971814    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705418    3.289486   12.302720    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.303733    0.828553   12.284391    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199482    3.291950   12.292857    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774693    0.830219   12.283123    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215783    1.620496   14.662517    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.651494    4.094869   14.642880    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712716    1.625564   14.647085    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125336    4.116519   14.659862    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.509449    4.931124   17.091451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.084270    2.448919   16.996349    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688386    4.928088   16.977734    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296487    2.447809   17.003096    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226045    4.904624   10.006353    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637862    7.365993   10.002909    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.695950    4.902351    9.999615    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109352    7.365397    9.838083    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.534570    8.178039   12.295280    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104057    5.742522   12.312882    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040503    8.190683   12.310903    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634298    5.737318   12.302407    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069347    6.564290   14.619784    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467787    8.984412   14.632195    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538926    6.543224   14.643206    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973264    8.986266   14.648650    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706070    0.000232   16.952037    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956988    7.399692   16.949791    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864999   -0.024103   16.973621    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106423    7.383832   16.936355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:30:57  -184.940910  -3.17
iter:   2 19:33:43  -184.866762  -3.63  -2.82
iter:   3 19:36:33  -184.846875c -4.40  -3.10
iter:   4 19:39:21  -184.858517c -4.72  -3.29
iter:   5 19:42:06  -184.841490c -4.99  -3.11
iter:   6 19:44:50  -184.838548c -5.12  -3.45
iter:   7 19:47:19  -184.838166c -5.51  -3.68
iter:   8 19:49:49  -184.837879c -6.01  -3.76
iter:   9 19:52:19  -184.837928c -6.20  -3.82
iter:  10 19:54:48  -184.838303c -6.08  -3.92
iter:  11 19:57:20  -184.838060c -6.18  -3.81
iter:  12 19:59:40  -184.837732c -6.51  -3.91
iter:  13 20:02:06  -184.837715c -7.01  -4.17c
iter:  14 20:04:33  -184.837694c -7.15  -4.22c
iter:  15 20:07:01  -184.837736c -6.92  -4.29c
iter:  16 20:09:25  -184.837671c -7.17  -4.42c
iter:  17 20:11:35  -184.837669c -7.28  -4.39c
iter:  18 20:13:47  -184.837647c -7.57c -4.38c

Converged after 18 iterations.

Dipole moment: (-36.315796, -1.291729, 0.005365) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.139717
Potential:      +71.403099
External:        +0.000000
XC:             +95.000228
Entropy (-ST):   -3.446276
Local:           -4.378120
--------------------------
Free energy:   -186.560785
Extrapolated:  -184.837647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45301    1.42657
  0   476     -0.44195    1.38032
  0   477     -0.43158    1.33511
  0   478     -0.41458    1.25761

  1   475     -0.39538    1.16602
  1   476     -0.37436    1.06240
  1   477     -0.36035    0.99242
  1   478     -0.33665    0.87455


Fermi level: -0.36187

No gap

Forces in eV/Ang:
  0 Pd    0.01306    0.01418   -0.00911
  1 Pd    0.01914    0.01145    0.01787
  2 Au    0.00509   -0.00475    0.02498
  3 Pd   -0.01107    0.00781    0.03465
  4 Pd   -0.00027    0.00992    0.02592
  5 Pd    0.00933    0.00840    0.00491
  6 Au    0.00457    0.01141    0.02699
  7 Pd   -0.00571    0.00376   -0.00175
  8 Au    0.01311   -0.01057   -0.00882
  9 Pd   -0.00194   -0.00700    0.03340
 10 Au   -0.01142   -0.00933   -0.01044
 11 Pd    0.00535    0.00782    0.00768
 12 Pd   -0.01408    0.00902   -0.00171
 13 Pd   -0.01418   -0.00505    0.02077
 14 Au   -0.00564    0.00111   -0.00044
 15 Au   -0.00230   -0.01225   -0.01140
 16 Pd    0.00596   -0.01066    0.01807
 17 Pd    0.00535   -0.02151   -0.01958
 18 Pd    0.00254    0.00356    0.02589
 19 Au   -0.00045    0.00476    0.02464
 20 Pd    0.00043   -0.00925   -0.01433
 21 Pd   -0.00054   -0.00833    0.01141
 22 Pd   -0.00467   -0.00360   -0.01119
 23 Pd    0.00134   -0.00744    0.03032
 24 Pd    0.00946    0.01267   -0.00028
 25 Pd    0.00789   -0.01212   -0.02027
 26 Au   -0.00884    0.00938   -0.02343
 27 Pd   -0.00156    0.00288   -0.02798
 28 Pd   -0.00412   -0.01465   -0.00768
 29 Pd   -0.00542    0.01092   -0.02587
 30 Pd    0.00042    0.00889   -0.01090
 31 Pd   -0.00020   -0.00557   -0.02407
 32 Pd   -0.00640    0.01754   -0.00163
 33 Pd   -0.00958    0.00567    0.03336
 34 Pd   -0.00949    0.00504    0.01010
 35 Pd    0.00778    0.00052    0.02673
 36 Pd   -0.00487    0.00567    0.00666
 37 Au    0.00405   -0.00068    0.00520
 38 Pd    0.00428    0.01235    0.01222
 39 Pd   -0.00514    0.00227    0.00327
 40 Au    0.02195    0.00250   -0.01011
 41 Au   -0.00061   -0.00572    0.00131
 42 Pd   -0.01484    0.00180   -0.00791
 43 Pd   -0.01505    0.01422    0.00786
 44 Au   -0.00085    0.01057   -0.00769
 45 Pd    0.00900   -0.00749    0.00875
 46 Pd    0.01434   -0.00796    0.00068
 47 Pd   -0.00220   -0.00487   -0.02433
 48 Pd   -0.00046    0.00326    0.01253
 49 Pd    0.00574   -0.00605   -0.02830
 50 Pd   -0.00971    0.01096    0.00661
 51 Au    0.00570   -0.00020    0.03210
 52 Au    0.00006   -0.00660    0.00204
 53 Pd    0.00226   -0.00996    0.01149
 54 Pd   -0.00568   -0.00506   -0.01750
 55 Pd    0.00665   -0.00938   -0.01746
 56 Pd    0.00841    0.01087   -0.00664
 57 Pd   -0.00945   -0.01581   -0.00878
 58 Pd   -0.01073    0.01274   -0.00919
 59 Pd   -0.00275   -0.00455   -0.01271
 60 Pd   -0.00766   -0.01573   -0.03896
 61 Pd    0.00096   -0.00829   -0.00887
 62 Pd    0.00429   -0.00214   -0.02921
 63 Pd    0.00061   -0.00083   -0.01619

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.116    58.115   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    269.641   269.641   1.1% |
Hamiltonian:                                39.527     0.161   0.0% |
 Atomic:                                    10.119     8.155   0.0% |
  XC Correction:                             1.964     1.964   0.0% |
 Calculate atomic Hamiltonians:             22.276    22.276   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 6.869     6.869   0.0% |
LCAO initialization:                       293.657     0.461   0.0% |
 LCAO eigensolver:                          13.165     0.006   0.0% |
  Calculate projections:                     0.213     0.213   0.0% |
  DenseAtomicCorrection:                     0.159     0.159   0.0% |
  Distribute overlap matrix:                 0.030     0.030   0.0% |
  Orbital Layouts:                           2.421     2.421   0.0% |
  Potential matrix:                         10.140    10.140   0.0% |
  Sum over cells:                            0.197     0.197   0.0% |
 LCAO to grid:                             277.428   277.428   1.1% |
 Set positions (LCAO WFS):                   2.603     0.576   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.479     1.479   0.0% |
  ST tci:                                    0.436     0.436   0.0% |
  mktci:                                     0.107     0.107   0.0% |
PWDescriptor:                                1.185     1.185   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               23582.389   720.530   3.0% ||
 Davidson:                               20427.626  3904.004  16.0% |-----|
  Apply H:                                1802.939  1765.773   7.3% |--|
   HMM T:                                   37.166    37.166   0.2% |
  Subspace diag:                          3307.579     0.059   0.0% |
   calc_h_matrix:                         2363.585   589.564   2.4% ||
    Apply H:                              1774.021  1734.464   7.1% |--|
     HMM T:                                 39.557    39.557   0.2% |
   diagonalize:                             92.377    92.377   0.4% |
   rotate_psi:                             851.558   851.558   3.5% ||
  calc. matrices:                         7372.182  3826.062  15.7% |-----|
   Apply H:                               3546.120  3472.820  14.3% |-----|
    HMM T:                                  73.300    73.300   0.3% |
  diagonalize:                            2464.186  2464.186  10.1% |---|
  rotate_psi:                             1576.736  1576.736   6.5% |--|
 Density:                                 1550.900     0.012   0.0% |
  Atomic density matrices:                   3.761     3.761   0.0% |
  Mix:                                     620.517   620.517   2.5% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                          926.395   926.384   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              808.713     3.693   0.0% |
  Atomic:                                  163.044   118.540   0.5% |
   XC Correction:                           44.504    44.504   0.2% |
  Calculate atomic Hamiltonians:           483.308   483.308   2.0% ||
  Communicate:                               0.143     0.143   0.0% |
  Poisson:                                   1.950     1.950   0.0% |
  XC 3D grid:                              156.574   156.574   0.6% |
 Orthonormalize:                            74.620     0.004   0.0% |
  calc_s_matrix:                            13.227    13.227   0.1% |
  inverse-cholesky:                          0.982     0.982   0.0% |
  projections:                              40.865    40.865   0.2% |
  rotate_psi_s:                             19.542    19.542   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      96.459    96.459   0.4% |
-------------------------------------------------------------------
Total:                                             24341.077 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:14:26 2023
