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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 12:34:28 2023
Arch:   x86_64
Pid:    8860
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: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.90 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 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 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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd    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 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 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 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 12:42:20  -235.348407
iter:   2 12:45:06  -222.484864  -1.29  -1.20
iter:   3 12:47:49  -233.498881  -1.43  -1.26
iter:   4 12:50:39  -206.612611  -1.26  -1.23
iter:   5 12:53:28  -195.972059  -0.69  -1.36
iter:   6 12:56:12  -189.099579  -1.78  -1.71
iter:   7 12:58:55  -185.162733  -2.18  -1.78
iter:   8 13:01:40  -182.968571  -2.17  -1.84
iter:   9 13:04:24  -184.275395  -2.21  -1.95
iter:  10 13:07:07  -181.903205  -2.38  -1.99
iter:  11 13:09:52  -181.724972  -3.21  -2.12
iter:  12 13:12:36  -181.605354c -3.25  -2.16
iter:  13 13:15:18  -181.373169c -3.02  -2.23
iter:  14 13:18:04  -181.292093c -3.08  -2.35
iter:  15 13:20:48  -181.357912c -3.51  -2.52
iter:  16 13:23:25  -181.264200c -3.71  -2.54
iter:  17 13:26:11  -181.200327c -3.98  -2.63
iter:  18 13:29:17  -181.184773c -3.97  -2.80
iter:  19 13:32:11  -181.171109c -4.40  -2.90
iter:  20 13:35:06  -181.164655c -4.63  -3.05
iter:  21 13:37:58  -181.169334c -4.73  -3.12
iter:  22 13:40:49  -181.165396c -4.95  -3.18
iter:  23 13:43:20  -181.161329c -4.88  -3.17
iter:  24 13:45:54  -181.158287c -5.19  -3.32
iter:  25 13:48:28  -181.160448c -5.49  -3.40
iter:  26 13:51:01  -181.158824c -5.86  -3.40
iter:  27 13:53:38  -181.160505c -5.83  -3.45
iter:  28 13:56:11  -181.159510c -5.53  -3.47
iter:  29 13:58:47  -181.159719c -5.96  -3.47
iter:  30 14:01:25  -181.159199c -6.23  -3.59
iter:  31 14:04:02  -181.159982c -6.42  -3.67
iter:  32 14:06:39  -181.159398c -6.37  -3.73
iter:  33 14:09:15  -181.159822c -6.54  -3.79
iter:  34 14:11:52  -181.159357c -6.37  -3.90
iter:  35 14:14:27  -181.159998c -6.50  -3.87
iter:  36 14:17:05  -181.159194c -6.46  -3.96
iter:  37 14:19:44  -181.159345c -6.75  -4.11c
iter:  38 14:22:22  -181.158960c -7.03  -4.21c
iter:  39 14:25:01  -181.158994c -7.46c -4.21c

Converged after 39 iterations.

Dipole moment: (-25.988270, 2.653749, 0.026860) |e|*Ang

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

Kinetic:       -311.343198
Potential:      +43.464664
External:        +0.000000
XC:             +92.894794
Entropy (-ST):   -3.517718
Local:           -4.416394
--------------------------
Free energy:   -182.917853
Extrapolated:  -181.158994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50397    1.44906
  0   470     -0.49054    1.39386
  0   471     -0.48179    1.35626
  0   472     -0.45973    1.25647

  1   469     -0.46048    1.25993
  1   470     -0.43444    1.13501
  1   471     -0.42005    1.06380
  1   472     -0.40342    0.98078


Fermi level: -0.40727

No gap

Forces in eV/Ang:
  0 Pd   -0.08789    0.12976    0.07894
  1 Pd   -0.01329    0.00181    0.13665
  2 Pd   -0.02583    0.32651   -0.10513
  3 Pd    0.00969   -0.00999    0.11942
  4 Pd   -0.00401    0.07802   -0.08835
  5 Pd   -0.10022    0.32173   -0.10803
  6 Pd   -0.02777   -0.00205   -0.00146
  7 Pd   -0.04834    0.20163    0.07473
  8 Pd   -0.03480   -0.02532   -0.27689
  9 Pd    0.15797    0.17853   -0.02139
 10 Au   -0.11667    0.47906   -0.15582
 11 Pd   -0.19852   -0.01046    0.02709
 12 Au   -0.10044   -0.15236    0.39468
 13 Pd    0.12829    0.06987   -0.04719
 14 Pd    0.01988    0.05323   -0.06007
 15 Pd   -0.00275    0.01129    0.14368
 16 Pd   -0.11108   -0.00790    0.07618
 17 Pd   -0.07213   -0.11093    0.07479
 18 Au   -0.31671   -0.07661   -0.64643
 19 Au   -0.23658    0.32910    0.24146
 20 Pd   -0.21278   -0.34437    0.11370
 21 Pd   -0.21263    0.01979   -0.00153
 22 Pd   -0.01355   -0.03126    0.11038
 23 Pd   -0.11878   -0.31356    0.09705
 24 Pd    0.07243    0.09778   -0.07329
 25 Au   -0.09057   -0.01746    0.04989
 26 Pd   -0.25157    0.03195    0.08177
 27 Au   -0.12621   -0.06084    0.75559
 28 Pd    0.03838    0.03177    0.06745
 29 Pd    0.01818   -0.09765    0.02769
 30 Pd   -0.05435    0.05065   -0.05140
 31 Pd    0.08399    0.22809   -0.06740
 32 Pd   -0.01352    0.03304    0.12017
 33 Pd    0.04017   -0.01187    0.09686
 34 Pd    0.01700    0.02838    0.12012
 35 Pd    0.00022    0.00686    0.01866
 36 Pd    0.00572    0.10876   -0.12020
 37 Pd    0.03703   -0.03128   -0.02591
 38 Pd    0.15745    0.22568   -0.27004
 39 Pd    0.15278    0.33643   -0.10531
 40 Pd    0.13221   -0.21513   -0.24134
 41 Pd   -0.03318    0.21540   -0.37967
 42 Pd   -0.09344    0.06374   -0.40359
 43 Au    0.20371    0.18794    0.24142
 44 Au    0.02562   -0.00469    0.44556
 45 Pd   -0.04870    0.07551   -0.02205
 46 Pd   -0.18739    0.03930   -0.01819
 47 Pd    0.00226   -0.25394    0.03876
 48 Au    0.20350   -0.15181   -0.82736
 49 Pd    0.07364   -0.15252    0.05529
 50 Pd    0.19817   -0.05313   -0.06588
 51 Pd    0.17440   -0.08355   -0.27047
 52 Pd    0.10457   -0.18212    0.05279
 53 Au    0.29459   -0.00111   -0.00767
 54 Pd    0.11485   -0.50880    0.08142
 55 Pd    0.09943   -0.23995    0.05546
 56 Au    0.14189   -0.23691   -0.01642
 57 Pd    0.07103   -0.23631   -0.16318
 58 Au    0.09798   -0.10625   -0.20052
 59 Au    0.02760   -0.11706    0.61023
 60 Pd    0.00039   -0.09494   -0.04613
 61 Pd    0.03200    0.10342    0.21562
 62 Pd    0.00484   -0.12297    0.08029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693483    0.012976   10.007894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119707    2.457553   10.013665    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537218    0.032651    9.989487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959534    2.456374   10.011942    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376928    3.284298   12.307998    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948543    0.851297   12.306030    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537023    3.276291   12.316687    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116202    0.839287   12.324306    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536321    1.635716   14.605976    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974362    4.113473   14.631526    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365663    1.686154   14.618083    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776242    4.094574   14.636375    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.204814    4.899508   16.989965    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808923    2.464359   16.945779    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960553    2.462695   16.944491    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539526    4.915873   10.014368    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947457    7.371326   10.007618    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370116    4.903651   10.007479    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.764422    7.364455    9.935357    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.191200    8.224150   12.340979    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.774816    5.699431   12.328202    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.356066    8.193219   12.316679    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957210    5.730743   12.327871    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365451    6.521636   14.643370    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803337    9.020142   14.626336    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.205802    6.551246   14.638655    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.608466    9.013559   14.641842    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.364708   -0.006084   17.026056    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637461    7.375293   16.957243    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541618   -0.009765   16.953267    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790659    7.377181   16.945358    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385728    0.022809    9.993260    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794742    2.460676   10.012017    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868760   -0.001187   10.009686    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285207    2.460211   10.012012    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702293    3.277182   12.318698    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284080    0.830000   12.304813    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218561    3.273368   12.314241    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.811838    0.841692   12.289828    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.230136    1.671891   14.623134    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646844    4.074107   14.609531    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698954    1.659788   14.595698    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.111692    4.101994   14.593307    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.560171    4.933538   16.974640    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.123598    2.456903   16.995053    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697402    4.922295   16.948293    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.264768    2.461302   16.948679    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215085    4.889350   10.003876    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.653973    7.356935    9.917264    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709636    4.899492   10.005529    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.140853    7.366803    9.993412    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557241    8.182885   12.289785    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131493    5.715656   12.322111    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.081846    8.191129   12.316066    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645108    5.682988   12.324975    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062330    6.528997   14.639211    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.485340    8.986673   14.632023    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546904    6.529361   14.617348    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.968363    8.999739   14.613614    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.705032   -0.011706   17.011521    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958604    7.362622   16.945884    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867943    0.010342   16.972060    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121520    7.359820   16.958527    ( 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 14:28:50  -196.095195  -1.41
iter:   2 14:31:25  -220.379961  -1.26  -1.73
iter:   3 14:34:05  -184.586854  -1.80  -1.56
iter:   4 14:36:44  -182.176489  -2.63  -2.10
iter:   5 14:39:26  -181.950070  -2.95  -2.38
iter:   6 14:42:06  -181.663433  -3.29  -2.39
iter:   7 14:44:51  -181.601155c -3.51  -2.57
iter:   8 14:47:34  -181.525498c -3.70  -2.63
iter:   9 14:50:16  -181.521253c -3.81  -2.82
iter:  10 14:52:50  -181.501671c -4.35  -2.89
iter:  11 14:55:24  -181.501019c -4.93  -3.04
iter:  12 14:58:02  -181.494347c -4.76  -3.07
iter:  13 15:00:38  -181.498954c -4.73  -3.16
iter:  14 15:03:12  -181.493358c -4.81  -3.22
iter:  15 15:05:47  -181.491481c -5.42  -3.24
iter:  16 15:08:22  -181.490645c -5.52  -3.40
iter:  17 15:10:55  -181.490268c -5.62  -3.38
iter:  18 15:13:29  -181.489890c -5.60  -3.53
iter:  19 15:16:02  -181.489542c -5.67  -3.49
iter:  20 15:18:36  -181.489187c -5.88  -3.71
iter:  21 15:21:08  -181.490743c -5.74  -3.66
iter:  22 15:23:41  -181.489081c -6.01  -3.76
iter:  23 15:26:14  -181.489522c -6.15  -3.95
iter:  24 15:28:46  -181.489190c -6.70  -4.06c
iter:  25 15:31:18  -181.489356c -7.05  -4.13c
iter:  26 15:33:52  -181.489174c -7.04  -4.17c
iter:  27 15:36:25  -181.489570c -6.75  -4.21c
iter:  28 15:39:00  -181.489214c -7.08  -4.25c
iter:  29 15:41:34  -181.489421c -7.27  -4.33c
iter:  30 15:44:07  -181.489272c -7.49c -4.50c

Converged after 30 iterations.

Dipole moment: (-29.196984, 1.047397, 0.016022) |e|*Ang

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

Kinetic:       -321.814393
Potential:      +51.724686
External:        +0.000000
XC:             +94.805160
Entropy (-ST):   -3.525200
Local:           -4.442125
--------------------------
Free energy:   -183.251872
Extrapolated:  -181.489272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50897    1.43995
  0   470     -0.50003    1.40318
  0   471     -0.49068    1.36331
  0   472     -0.46291    1.23722

  1   469     -0.46820    1.26206
  1   470     -0.44107    1.13190
  1   471     -0.42662    1.06033
  1   472     -0.41141    0.98437


Fermi level: -0.41454

No gap

Forces in eV/Ang:
  0 Pd   -0.01790    0.05815    0.06397
  1 Pd   -0.01371    0.02410    0.07825
  2 Pd   -0.01808    0.02248   -0.00793
  3 Pd   -0.00687    0.04932    0.02274
  4 Pd   -0.02500    0.04837   -0.08260
  5 Pd    0.05331    0.04409   -0.05833
  6 Pd    0.02459    0.05102    0.00292
  7 Pd   -0.08437    0.09456   -0.03038
  8 Pd   -0.08474    0.10345    0.00983
  9 Pd   -0.08123    0.07905    0.05695
 10 Au    0.05773   -0.17606    0.04907
 11 Pd    0.06172    0.07645    0.10206
 12 Au   -0.02622   -0.00164    0.13115
 13 Pd   -0.00401   -0.05645   -0.05641
 14 Pd   -0.01361    0.01222   -0.09523
 15 Pd    0.01461   -0.01719    0.09622
 16 Pd   -0.03481   -0.03901    0.00075
 17 Pd   -0.06393   -0.05304    0.03696
 18 Au    0.02196   -0.01616   -0.19751
 19 Au    0.03979   -0.11004   -0.36560
 20 Pd   -0.01044    0.02522   -0.04181
 21 Pd    0.03581   -0.06836   -0.09458
 22 Pd    0.00312   -0.03393    0.00944
 23 Pd   -0.00679   -0.08274    0.09582
 24 Pd   -0.18461    0.10673    0.12521
 25 Au    0.00492   -0.17023    0.04455
 26 Pd    0.16101    0.09937    0.08582
 27 Au    0.03220    0.03814    0.23473
 28 Pd   -0.00463   -0.04283    0.01887
 29 Pd   -0.02299    0.00239    0.01111
 30 Pd   -0.02046    0.00696   -0.06098
 31 Pd    0.00916    0.05315   -0.01253
 32 Pd    0.00439    0.04674    0.01708
 33 Pd    0.03153    0.00959    0.00106
 34 Pd    0.01493    0.01557    0.05449
 35 Pd    0.02566   -0.03890   -0.11175
 36 Pd   -0.01175    0.04494   -0.03814
 37 Pd   -0.02009   -0.01384   -0.00011
 38 Pd    0.04371    0.06013    0.02925
 39 Pd   -0.02151   -0.01335   -0.05477
 40 Pd   -0.05818    0.00955    0.04239
 41 Pd    0.04208   -0.02196    0.07671
 42 Pd    0.07726   -0.06849    0.04003
 43 Au    0.04855   -0.01469    0.06073
 44 Au   -0.01178    0.03941    0.09943
 45 Pd   -0.00027   -0.03745   -0.07415
 46 Pd    0.02114   -0.01789   -0.05809
 47 Pd   -0.01444   -0.04918    0.05256
 48 Au   -0.03297   -0.00962   -0.20817
 49 Pd    0.06095   -0.07825    0.03209
 50 Pd    0.05966   -0.04556   -0.04586
 51 Pd    0.05165   -0.02867   -0.08801
 52 Pd    0.04174   -0.02510   -0.05543
 53 Au   -0.13356   -0.04246   -0.12888
 54 Pd   -0.02612    0.05525   -0.06994
 55 Pd   -0.03077   -0.05962    0.00483
 56 Au   -0.05327    0.15561    0.13351
 57 Pd    0.02312   -0.11302   -0.04611
 58 Au    0.08558    0.06686    0.08963
 59 Au   -0.03207    0.01583    0.20360
 60 Pd   -0.00351    0.02175   -0.08506
 61 Pd   -0.00252    0.02862    0.00257
 62 Pd    0.01585   -0.01899    0.02267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690002    0.021569   10.016236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117983    2.460208   10.024567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534799    0.040788    9.986792    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958955    2.461571   10.016498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374136    3.290925   12.297463    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952601    0.861704   12.297795    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539217    3.281812   12.316979    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106172    0.853097   12.322299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526486    1.646540   14.602223    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968269    4.125192   14.637355    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369916    1.675329   14.620711    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779505    4.102717   14.647961    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.200209    4.896675   17.011123    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810721    2.459429   16.938814    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959418    2.464953   16.933075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541068    4.914198   10.027349    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.941730    7.366940   10.009026    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.361898    4.895943   10.012808    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.761295    7.361361    9.902587    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.191412    8.217902   12.305374    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.769972    5.696177   12.325630    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.356261    8.186120   12.306353    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957314    5.726503   12.330822    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362642    6.507163   14.655494    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784496    9.033468   14.638693    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.204759    6.532405   14.644375    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621615    9.024936   14.652612    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.366016   -0.002990   17.064781    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637626    7.371183   16.960473    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539431   -0.011206   16.954959    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787484    7.378821   16.937823    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.388189    0.032571    9.990721    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794984    2.466341   10.015971    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872893   -0.000349   10.011488    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287130    2.462401   10.020039    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705091    3.273065   12.306855    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282901    0.836789   12.298565    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217018    3.271316   12.313777    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.819341    0.852172   12.288309    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.230455    1.676299   14.615335    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642812    4.071399   14.609942    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702958    1.661149   14.597436    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118477    4.095646   14.590634    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.569007    4.935214   16.985458    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.122762    2.461113   17.013644    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696524    4.919533   16.939833    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.263805    2.460039   16.942037    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213551    4.879571   10.010275    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.653928    7.353242    9.880180    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.717556    4.888313   10.009986    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.150803    7.360917    9.987270    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.565904    8.178308   12.275489    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.137860    5.709749   12.316994    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.072435    8.186486   12.301898    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.644265    5.680139   12.318777    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060712    6.518324   14.640703    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.482012    8.999490   14.646275    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550660    6.512937   14.609483    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.979390    9.005168   14.619880    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702020   -0.012022   17.044324    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958229    7.363336   16.935818    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868226    0.015260   16.976096    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123330    7.355610   16.962394    ( 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 15:47:49  -184.588188  -2.14
iter:   2 15:50:22  -196.493929  -1.83  -2.09
iter:   3 15:52:53  -182.293062  -2.34  -1.77
iter:   4 15:55:25  -181.639229  -3.16  -2.44
iter:   5 15:57:58  -181.587203  -3.75  -2.83
iter:   6 16:00:31  -181.569674c -4.01  -2.94
iter:   7 16:03:05  -181.560956c -4.63  -3.06
iter:   8 16:05:42  -181.554739c -4.33  -3.14
iter:   9 16:08:14  -181.560648c -4.99  -3.28
iter:  10 16:10:52  -181.552006c -5.22  -3.21
iter:  11 16:13:22  -181.552025c -5.69  -3.44
iter:  12 16:15:50  -181.550840c -5.48  -3.49
iter:  13 16:18:22  -181.550225c -5.40  -3.64
iter:  14 16:20:55  -181.550258c -5.91  -3.73
iter:  15 16:23:29  -181.553806c -5.75  -3.72
iter:  16 16:26:02  -181.550096c -5.95  -3.60
iter:  17 16:28:34  -181.550043c -6.28  -3.80
iter:  18 16:31:06  -181.549935c -6.30  -3.98
iter:  19 16:33:41  -181.549926c -6.60  -4.05c
iter:  20 16:36:15  -181.549958c -6.83  -4.20c
iter:  21 16:38:53  -181.550241c -6.55  -4.31c
iter:  22 16:41:29  -181.549915c -7.28  -4.44c
iter:  23 16:44:05  -181.550087c -7.48c -4.42c

Converged after 23 iterations.

Dipole moment: (-28.286521, 0.593105, 0.010209) |e|*Ang

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

Kinetic:       -325.340021
Potential:      +54.585658
External:        +0.000000
XC:             +95.469970
Entropy (-ST):   -3.527610
Local:           -4.501889
--------------------------
Free energy:   -183.313892
Extrapolated:  -181.550087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51316    1.43734
  0   470     -0.50537    1.40530
  0   471     -0.49631    1.36678
  0   472     -0.46765    1.23683

  1   469     -0.47206    1.25752
  1   470     -0.44533    1.12908
  1   471     -0.43089    1.05752
  1   472     -0.41717    0.98901


Fermi level: -0.41937

No gap

Forces in eV/Ang:
  0 Pd    0.01442   -0.00470    0.00696
  1 Pd    0.02516    0.01011   -0.02227
  2 Pd   -0.01136   -0.01064   -0.02950
  3 Pd   -0.02839    0.02678   -0.04799
  4 Pd   -0.00384   -0.00155    0.08997
  5 Pd    0.01058   -0.04934    0.02367
  6 Pd    0.04217    0.01283    0.02657
  7 Pd    0.02312   -0.06256    0.01475
  8 Pd    0.00107    0.03091    0.03118
  9 Pd    0.01314   -0.08750    0.02696
 10 Au   -0.00163   -0.02635    0.00382
 11 Pd   -0.01011   -0.03716    0.04652
 12 Au   -0.00544    0.01001    0.10354
 13 Pd   -0.01973   -0.04595   -0.01918
 14 Pd   -0.00932   -0.01310   -0.06657
 15 Pd    0.01472   -0.02207    0.00216
 16 Pd    0.03605   -0.03767   -0.05880
 17 Pd   -0.02398    0.02101   -0.02745
 18 Au    0.01171   -0.01744   -0.12673
 19 Au    0.00474   -0.05370   -0.04345
 20 Pd    0.02749    0.09234   -0.03883
 21 Pd    0.08857   -0.04685   -0.02465
 22 Pd    0.03799    0.00317    0.00232
 23 Pd    0.03146    0.02466    0.02463
 24 Pd    0.05428   -0.03654   -0.05149
 25 Au    0.02472    0.10774   -0.07240
 26 Pd   -0.01197   -0.02711   -0.04737
 27 Au    0.01440    0.00998    0.15147
 28 Pd   -0.00984   -0.01993    0.00008
 29 Pd   -0.01093    0.02332    0.00559
 30 Pd   -0.00211    0.00010   -0.02488
 31 Pd    0.00588   -0.00860   -0.00975
 32 Pd    0.00951    0.01241   -0.04024
 33 Pd   -0.00236    0.01330   -0.03840
 34 Pd   -0.00896    0.00712   -0.03287
 35 Pd   -0.01113    0.02791    0.02856
 36 Pd   -0.00707   -0.03261    0.05802
 37 Pd   -0.02356    0.04039    0.04176
 38 Pd   -0.02181   -0.06794    0.05750
 39 Pd   -0.00529   -0.05558   -0.02357
 40 Pd   -0.01203    0.00765    0.02141
 41 Pd   -0.00430   -0.00198    0.12223
 42 Pd    0.00803   -0.04797    0.07866
 43 Au   -0.00123   -0.02284    0.04792
 44 Au   -0.00733    0.01575    0.05157
 45 Pd    0.01513   -0.04312   -0.04734
 46 Pd    0.03751   -0.01999   -0.03606
 47 Pd   -0.00717    0.02383    0.00937
 48 Au   -0.00036   -0.01141   -0.12895
 49 Pd    0.01737    0.01148   -0.02306
 50 Pd   -0.03251   -0.01650   -0.04700
 51 Pd   -0.06044    0.03273    0.10397
 52 Pd   -0.03990    0.04572   -0.00952
 53 Au   -0.03868   -0.00519   -0.02894
 54 Pd   -0.02147    0.09871   -0.06708
 55 Pd    0.00482    0.04855   -0.05860
 56 Au    0.01085   -0.01808   -0.00489
 57 Pd   -0.05874    0.09270   -0.01080
 58 Au   -0.05043    0.01818    0.01269
 59 Au   -0.02703    0.03872    0.14212
 60 Pd   -0.01634    0.03674   -0.04108
 61 Pd    0.00283   -0.00309   -0.00701
 62 Pd    0.01272    0.00479   -0.01526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690265    0.024133   10.019886    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120196    2.462188   10.025934    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532694    0.043048    9.982376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955636    2.466189   10.012925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372803    3.293075   12.303870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954822    0.860375   12.297513    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544540    3.285003   12.320025    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105406    0.851079   12.323489    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523365    1.653382   14.603779    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968183    4.119670   14.642167    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370799    1.670157   14.621579    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778917    4.101165   14.656918    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197870    4.896490   17.030433    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809432    2.452917   16.934327    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958069    2.464356   16.921856    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543193    4.911235   10.032118    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.943621    7.361323   10.003131    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.356412    4.895526   10.011653    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.760784    7.358232    9.876330    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.191400    8.210768   12.289749    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.770933    5.704525   12.320777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.365631    8.178684   12.300298    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961540    5.725417   12.332308    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364938    6.504464   14.662369    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784682    9.033925   14.636737    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.206944    6.538309   14.638282    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623853    9.025648   14.651003    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.367713   -0.001044   17.095978    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636683    7.367730   16.961691    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.537561   -0.009325   16.956194    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.786093    7.379487   16.932508    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.389848    0.035327    9.988649    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796085    2.469622   10.013070    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.874058    0.001368   10.008042    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286793    2.463968   10.019262    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704750    3.274868   12.306284    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281751    0.835615   12.302709    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213998    3.275072   12.318209    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.819723    0.848551   12.293527    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.230360    1.672391   14.609944    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640520    4.070831   14.611837    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703677    1.661917   14.610617    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121304    4.088439   14.597494    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.572224    4.933691   16.994875    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121744    2.464201   17.026481    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697801    4.914044   16.931800    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267189    2.457512   16.935850    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212268    4.878437   10.013467    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.654394    7.350400    9.851830    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722215    4.885617   10.008991    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.150882    7.357058    9.979905    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.562404    8.180268   12.281781    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.135730    5.712476   12.314430    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.065871    8.184418   12.294119    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.641900    5.688903   12.309537    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060985    6.519690   14.634804    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.482515    9.000980   14.650256    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545510    6.517381   14.605343    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.977564    9.008658   14.622785    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.698118   -0.008116   17.072210    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956291    7.367408   16.927904    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868713    0.016758   16.977163    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125337    7.354479   16.962142    ( 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 16:47:44  -181.762224  -2.82
iter:   2 16:50:17  -181.807447  -3.29  -2.67
iter:   3 16:52:49  -181.841929c -3.53  -2.66
iter:   4 16:55:30  -181.587514c -4.15  -2.57
iter:   5 16:58:01  -181.583667c -4.83  -3.25
iter:   6 17:00:31  -181.581509c -4.99  -3.33
iter:   7 17:02:59  -181.580153c -5.08  -3.45
iter:   8 17:05:29  -181.580142c -5.49  -3.61
iter:   9 17:07:57  -181.579767c -5.94  -3.67
iter:  10 17:10:26  -181.584728c -5.63  -3.72
iter:  11 17:12:55  -181.579601c -5.77  -3.51
iter:  12 17:15:25  -181.579884c -6.34  -3.93
iter:  13 17:17:57  -181.579874c -6.59  -4.03c
iter:  14 17:20:28  -181.579820c -6.85  -4.08c
iter:  15 17:22:58  -181.579678c -6.91  -4.15c
iter:  16 17:25:26  -181.580083c -6.79  -4.23c
iter:  17 17:27:56  -181.579514c -7.00  -4.13c
iter:  18 17:30:24  -181.579624c -7.10  -4.36c
iter:  19 17:32:54  -181.579623c -7.46c -4.49c

Converged after 19 iterations.

Dipole moment: (-28.783744, -0.487329, 0.007404) |e|*Ang

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

Kinetic:       -329.753771
Potential:      +58.289970
External:        +0.000000
XC:             +96.132331
Entropy (-ST):   -3.522841
Local:           -4.486733
--------------------------
Free energy:   -183.341043
Extrapolated:  -181.579623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51674    1.43684
  0   470     -0.50926    1.40608
  0   471     -0.49986    1.36611
  0   472     -0.47192    1.23949

  1   469     -0.47544    1.25597
  1   470     -0.44902    1.12898
  1   471     -0.43401    1.05462
  1   472     -0.42091    0.98915


Fermi level: -0.42308

No gap

Forces in eV/Ang:
  0 Pd    0.00699   -0.02100    0.00062
  1 Pd    0.01311   -0.00351   -0.01933
  2 Pd    0.00476   -0.01751   -0.03212
  3 Pd   -0.00045   -0.00746   -0.03067
  4 Pd    0.03082   -0.01531    0.05683
  5 Pd   -0.01805   -0.04452    0.01030
  6 Pd    0.00586   -0.00914    0.02962
  7 Pd    0.03317   -0.04550    0.03683
  8 Pd    0.00464   -0.04202    0.01976
  9 Pd    0.01174   -0.01625    0.01666
 10 Au   -0.00841   -0.04494    0.01070
 11 Pd    0.01756    0.00361    0.03094
 12 Au    0.00800    0.01228    0.02028
 13 Pd    0.00057   -0.02155    0.00903
 14 Pd   -0.00439   -0.02868   -0.00850
 15 Pd    0.00065   -0.00116   -0.02036
 16 Pd    0.01124    0.00366   -0.02056
 17 Pd    0.01111    0.01165   -0.02607
 18 Au    0.01241    0.00102   -0.08555
 19 Au    0.01123    0.01128   -0.03097
 20 Pd    0.01219    0.03773   -0.02660
 21 Pd    0.01465   -0.01771   -0.00868
 22 Pd    0.01546    0.03713    0.02980
 23 Pd    0.00640    0.02588   -0.01368
 24 Pd    0.03860   -0.00756   -0.02882
 25 Au    0.02431    0.03687   -0.01510
 26 Pd   -0.01633   -0.00791   -0.01069
 27 Au   -0.01417   -0.02591    0.05119
 28 Pd    0.00212    0.00112   -0.01904
 29 Pd   -0.00214    0.01050   -0.01376
 30 Pd    0.00113    0.01652   -0.00992
 31 Pd    0.00143   -0.00940   -0.00962
 32 Pd   -0.00630   -0.00060   -0.00426
 33 Pd   -0.00429   -0.00879   -0.00864
 34 Pd   -0.00805    0.00099   -0.01719
 35 Pd   -0.01478    0.01764    0.06690
 36 Pd    0.01807   -0.02758    0.03612
 37 Pd   -0.01961    0.03486    0.02615
 38 Pd   -0.02889   -0.04659   -0.00430
 39 Pd   -0.00312   -0.01904    0.00021
 40 Pd   -0.02848    0.04966   -0.00055
 41 Pd    0.00485   -0.03091    0.07132
 42 Pd   -0.00706    0.01682    0.03787
 43 Au   -0.00709    0.01208    0.01266
 44 Au    0.01206   -0.01277    0.04992
 45 Pd    0.00190   -0.00691   -0.02987
 46 Pd   -0.00402    0.00328   -0.00142
 47 Pd   -0.00525    0.02363   -0.01301
 48 Au    0.00530    0.00573   -0.08555
 49 Pd   -0.00385    0.02123   -0.03587
 50 Pd   -0.01761    0.01000   -0.02604
 51 Pd   -0.02146    0.01537    0.02219
 52 Pd   -0.02766    0.02436    0.01508
 53 Au   -0.00500    0.01337   -0.03191
 54 Pd   -0.00403    0.04241   -0.05304
 55 Pd   -0.00132    0.03278   -0.04092
 56 Au   -0.05807   -0.02799    0.01407
 57 Pd   -0.02481    0.02374    0.01065
 58 Au    0.03596   -0.00029   -0.00484
 59 Au    0.00998   -0.00199    0.05670
 60 Pd   -0.01525    0.02309   -0.00813
 61 Pd   -0.00720   -0.00777    0.01509
 62 Pd   -0.00763   -0.00169   -0.01378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690759    0.023490   10.023076    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122834    2.462904   10.025547    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532159    0.042914    9.974864    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954169    2.467773   10.007546    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376728    3.292774   12.313452    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953473    0.854910   12.297397    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547959    3.285829   12.326055    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108500    0.845755   12.329579    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520978    1.651315   14.606645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968992    4.117294   14.647841    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370514    1.659152   14.624037    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782007    4.102710   14.667663    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197290    4.897742   17.045605    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809468    2.446001   16.932663    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.956629    2.459961   16.913871    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544419    4.909580   10.033293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944984    7.358879    9.997844    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.354436    4.895675   10.008072    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.761748    7.356526    9.845466    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.193074    8.208866   12.271975    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.772181    5.712982   12.314179    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371518    8.171573   12.294545    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965693    5.730160   12.338361    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366231    6.504568   14.665244    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787416    9.035528   14.633644    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.211455    6.542917   14.634615    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624427    9.026866   14.650790    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.366237   -0.003929   17.124436    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636720    7.365800   16.959759    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536080   -0.007247   16.954796    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785081    7.382775   16.927343    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391262    0.036935    9.985746    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795530    2.471919   10.012108    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.874646    0.000767   10.005727    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285744    2.465183   10.017821    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702766    3.277633   12.314612    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284004    0.832090   12.308866    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209382    3.281751   12.324052    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.816766    0.841802   12.294360    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229997    1.668900   14.606297    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634343    4.077956   14.612380    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705489    1.657642   14.627324    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122500    4.087182   14.605464    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.574190    4.935520   17.002856    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.123157    2.464146   17.043475    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.698398    4.910317   16.922195    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267526    2.456847   16.931919    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210626    4.879738   10.013868    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.655580    7.349394    9.819181    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.724989    4.885728   10.003704    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.150137    7.355999    9.971593    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.559377    8.182569   12.284851    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131737    5.716196   12.314926    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.060917    8.184879   12.283192    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640254    5.698232   12.296230    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060640    6.523280   14.626222    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.472782    8.999325   14.656819    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540275    6.519597   14.603815    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.984875    9.010936   14.624189    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.697655   -0.007070   17.099020    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952998    7.372792   16.921533    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867817    0.017111   16.980962    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125235    7.352859   16.960623    ( 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 17:36:35  -182.093083  -2.73
iter:   2 17:39:04  -185.466647  -2.55  -2.45
iter:   3 17:41:34  -181.730268  -2.96  -2.06
iter:   4 17:44:06  -181.607352  -3.82  -2.78
iter:   5 17:46:36  -181.604489c -4.33  -3.19
iter:   6 17:49:05  -181.598123c -4.99  -3.14
iter:   7 17:51:35  -181.596081c -5.01  -3.36
iter:   8 17:54:04  -181.595047c -5.22  -3.50
iter:   9 17:56:41  -181.595220c -5.69  -3.58
iter:  10 17:59:18  -181.594560c -5.97  -3.66
iter:  11 18:01:56  -181.594432c -5.65  -3.66
iter:  12 18:04:37  -181.594740c -6.08  -3.97
iter:  13 18:07:07  -181.594336c -6.54  -3.98
iter:  14 18:09:39  -181.594402c -6.62  -4.12c
iter:  15 18:12:18  -181.594474c -6.66  -4.20c
iter:  16 18:14:58  -181.593931c -6.76  -4.16c
iter:  17 18:17:37  -181.594106c -6.91  -4.28c
iter:  18 18:20:07  -181.594083c -7.43c -4.51c

Converged after 18 iterations.

Dipole moment: (-28.158605, -0.871958, 0.006745) |e|*Ang

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

Kinetic:       -333.241748
Potential:      +61.095011
External:        +0.000000
XC:             +96.794290
Entropy (-ST):   -3.516495
Local:           -4.483389
--------------------------
Free energy:   -183.352331
Extrapolated:  -181.594083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52082    1.43643
  0   470     -0.51311    1.40469
  0   471     -0.50367    1.36447
  0   472     -0.47673    1.24244

  1   469     -0.48010    1.25820
  1   470     -0.45329    1.12941
  1   471     -0.43738    1.05057
  1   472     -0.42510    0.98921


Fermi level: -0.42726

No gap

Forces in eV/Ang:
  0 Pd    0.00779   -0.01684   -0.00435
  1 Pd   -0.00714   -0.00961    0.02364
  2 Pd    0.01108   -0.01459   -0.03576
  3 Pd    0.01789   -0.01566    0.01855
  4 Pd    0.00817   -0.01009    0.00909
  5 Pd   -0.01774    0.00871   -0.00862
  6 Pd   -0.00721   -0.00574    0.00324
  7 Pd    0.00580    0.00895    0.00417
  8 Pd    0.01659   -0.02399    0.01434
  9 Pd    0.02109    0.00338    0.00184
 10 Au   -0.00091    0.02406    0.00738
 11 Pd   -0.01463    0.00400    0.00199
 12 Au    0.00436    0.01130   -0.02634
 13 Pd    0.00323   -0.00240    0.02322
 14 Pd    0.00379   -0.01997    0.04019
 15 Pd   -0.00081    0.01340    0.00089
 16 Pd   -0.00192    0.01394    0.00760
 17 Pd    0.01776    0.00568    0.00643
 18 Au    0.00579    0.01104   -0.03244
 19 Au    0.00371    0.00360   -0.00115
 20 Pd    0.00213   -0.00401   -0.00001
 21 Pd   -0.01669    0.01314   -0.00487
 22 Pd   -0.01916    0.00097   -0.00262
 23 Pd    0.01102    0.01616   -0.03592
 24 Pd    0.03425   -0.03597   -0.01150
 25 Au   -0.01221    0.01923   -0.02168
 26 Pd   -0.03625   -0.02660   -0.01255
 27 Au   -0.01633   -0.02776   -0.01075
 28 Pd    0.00567    0.01010   -0.01254
 29 Pd    0.00644   -0.00943    0.00147
 30 Pd    0.00607    0.01108    0.00863
 31 Pd   -0.00803   -0.01021   -0.02778
 32 Pd   -0.01004   -0.01005    0.02482
 33 Pd   -0.00233   -0.00848    0.00798
 34 Pd    0.00040   -0.00503    0.02722
 35 Pd   -0.00578   -0.01119    0.03716
 36 Pd    0.01671    0.01230   -0.00061
 37 Pd    0.00307   -0.00700   -0.01083
 38 Pd   -0.00412   -0.00439   -0.01808
 39 Pd   -0.00394   -0.01222    0.01796
 40 Pd    0.00023    0.01645   -0.01179
 41 Pd   -0.00008    0.01392    0.01670
 42 Pd   -0.01325    0.01861    0.01060
 43 Au   -0.00401    0.00178   -0.01423
 44 Au    0.01114   -0.00744    0.02843
 45 Pd   -0.00371    0.01260    0.00080
 46 Pd   -0.01654    0.00916    0.02436
 47 Pd    0.00051    0.01629   -0.03805
 48 Au    0.00696    0.01596   -0.04059
 49 Pd   -0.01434    0.01499   -0.02109
 50 Pd   -0.00361    0.01634   -0.00551
 51 Pd   -0.00155    0.00257   -0.00394
 52 Pd    0.00850   -0.00952   -0.00570
 53 Au    0.01577    0.00750   -0.01748
 54 Pd    0.00313    0.00305   -0.02259
 55 Pd   -0.01491    0.01145   -0.02291
 56 Au    0.01997   -0.02085   -0.00200
 57 Pd    0.01445    0.00822    0.02504
 58 Au   -0.02259   -0.01608    0.00306
 59 Au    0.01065   -0.01450   -0.00635
 60 Pd   -0.00610    0.01192    0.02402
 61 Pd   -0.00435   -0.01602   -0.00436
 62 Pd   -0.02103    0.00003    0.00337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691725    0.021664   10.023190    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122475    2.462078   10.028088    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533199    0.041117    9.969988    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955760    2.466561   10.008634    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378027    3.291737   12.315833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951673    0.854841   12.296449    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547889    3.285529   12.327300    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109391    0.845923   12.330726    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522216    1.648928   14.608914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971044    4.117120   14.649072    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370637    1.659302   14.625431    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781138    4.103440   14.669748    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197655    4.899265   17.045263    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809635    2.444439   16.934726    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.956756    2.457193   16.916639    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544597    4.910657   10.033740    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.945070    7.359797    9.997691    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.355849    4.896304   10.008248    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.762843    7.357429    9.837350    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.194006    8.208213   12.268064    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.772805    5.714342   12.312956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371104    8.171652   12.292888    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964343    5.730811   12.338824    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367772    6.506389   14.662082    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791034    9.031991   14.632249    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.210910    6.545484   14.631631    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621248    9.024348   14.649436    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.364541   -0.007082   17.127733    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637253    7.366400   16.958170    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536452   -0.007818   16.954807    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785570    7.384376   16.927352    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390573    0.036010    9.982360    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794441    2.471307   10.014455    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.874531   -0.000132   10.006066    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285650    2.464855   10.020507    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701923    3.276774   12.319435    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.286022    0.832883   12.309797    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208930    3.282005   12.323829    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.815873    0.840209   12.293041    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229327    1.666628   14.607568    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633240    4.080867   14.611578    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705854    1.658345   14.632281    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121572    4.088572   14.608366    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.574009    4.935675   17.002560    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.124454    2.463527   17.048911    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.698171    4.910846   16.920636    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266144    2.457581   16.933717    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210394    4.881784   10.010006    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.656226    7.351015    9.810051    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.724011    4.887268   10.000721    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.149564    7.357451    9.969646    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.558614    8.183245   12.285159    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132027    5.715893   12.314132    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.061185    8.185594   12.279391    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640127    5.700702   12.291539    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058844    6.525158   14.622394    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.473431    8.997459   14.657864    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540937    6.520952   14.606241    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.983398    9.009861   14.625175    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.698514   -0.008205   17.102550    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951841    7.375051   16.922896    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867214    0.015437   16.980809    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123060    7.352702   16.960738    ( 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 18:23:50  -181.670446  -3.61
iter:   2 18:26:25  -182.333258  -3.35  -2.85
iter:   3 18:29:03  -181.617995  -3.69  -2.39
iter:   4 18:31:38  -181.599052  -4.73  -3.18
iter:   5 18:34:11  -181.598238c -5.36  -3.66
iter:   6 18:36:43  -181.597933c -5.84  -3.69
iter:   7 18:39:14  -181.597683c -5.88  -3.81
iter:   8 18:41:48  -181.597634c -6.27  -3.98
iter:   9 18:44:24  -181.597787c -6.64  -4.07c
iter:  10 18:46:59  -181.597413c -6.71  -4.14c
iter:  11 18:49:36  -181.597810c -6.65  -4.12c
iter:  12 18:52:03  -181.597541c -7.08  -4.29c
iter:  13 18:54:34  -181.597634c -7.22  -4.43c
iter:  14 18:57:09  -181.597639c -7.61c -4.45c

Converged after 14 iterations.

Dipole moment: (-27.862199, -0.390726, 0.007335) |e|*Ang

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

Kinetic:       -334.488242
Potential:      +62.162834
External:        +0.000000
XC:             +96.977260
Entropy (-ST):   -3.515676
Local:           -4.491652
--------------------------
Free energy:   -183.355477
Extrapolated:  -181.597639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52097    1.43702
  0   470     -0.51331    1.40554
  0   471     -0.50355    1.36396
  0   472     -0.47663    1.24199

  1   469     -0.48023    1.25886
  1   470     -0.45357    1.13081
  1   471     -0.43723    1.04982
  1   472     -0.42516    0.98952


Fermi level: -0.42726

No gap

Forces in eV/Ang:
  0 Pd    0.00560   -0.00107   -0.00020
  1 Pd   -0.00555    0.00490    0.02878
  2 Pd   -0.00148    0.00373   -0.00675
  3 Pd    0.00115    0.00510    0.02320
  4 Pd   -0.00497    0.00639   -0.00448
  5 Pd   -0.00698    0.00581    0.00300
  6 Pd   -0.00924    0.00401    0.00612
  7 Pd    0.00112    0.00290    0.00648
  8 Pd    0.00163    0.00770    0.00789
  9 Pd   -0.00066    0.00902    0.00497
 10 Au    0.00023    0.00187    0.00266
 11 Pd   -0.00380    0.00071   -0.00133
 12 Au   -0.00235    0.00853   -0.03948
 13 Pd    0.00293    0.00245    0.01009
 14 Pd    0.00405   -0.00329    0.02403
 15 Pd   -0.00139   -0.00533    0.00778
 16 Pd    0.00785    0.00059    0.01416
 17 Pd    0.00611    0.00691    0.02157
 18 Au   -0.00475    0.00195    0.00578
 19 Au   -0.00566    0.00894   -0.02713
 20 Pd   -0.00174   -0.01555   -0.01338
 21 Pd   -0.00436    0.01695   -0.00113
 22 Pd   -0.01278   -0.01401   -0.00576
 23 Pd   -0.00756    0.00572   -0.01907
 24 Pd   -0.02169    0.00438   -0.00975
 25 Au   -0.00968   -0.02051   -0.00844
 26 Pd    0.00910    0.00619   -0.02513
 27 Au    0.00014   -0.00846   -0.03066
 28 Pd   -0.00148   -0.00790   -0.00820
 29 Pd   -0.00239   -0.00337    0.00190
 30 Pd    0.00045   -0.00775    0.00511
 31 Pd   -0.00342    0.00198   -0.01739
 32 Pd    0.00018   -0.00299    0.02032
 33 Pd    0.00596    0.00695    0.00909
 34 Pd    0.00663   -0.00004    0.02763
 35 Pd    0.00435    0.00766    0.00500
 36 Pd    0.00780    0.00761    0.00992
 37 Pd    0.00734   -0.00019   -0.00482
 38 Pd   -0.00065    0.00682    0.00739
 39 Pd    0.00365    0.01454    0.00874
 40 Pd   -0.00140   -0.00845   -0.00624
 41 Pd    0.00279    0.00359    0.00458
 42 Pd    0.00293    0.00268   -0.00089
 43 Au    0.00190   -0.00260   -0.02358
 44 Au   -0.00197   -0.00294    0.00046
 45 Pd   -0.00449    0.00523    0.00006
 46 Pd   -0.00497    0.00478    0.00838
 47 Pd    0.00295    0.00522   -0.01466
 48 Au    0.00281    0.00122   -0.00645
 49 Pd   -0.00443   -0.00421    0.00531
 50 Pd    0.00181   -0.00182    0.00528
 51 Pd    0.00410   -0.00673   -0.00629
 52 Pd    0.00492   -0.01632   -0.00113
 53 Au    0.00865    0.00507    0.00025
 54 Pd    0.00435   -0.01612   -0.01757
 55 Pd    0.00004   -0.00521   -0.01805
 56 Au   -0.01112    0.00140   -0.02029
 57 Pd    0.01073   -0.02321    0.01067
 58 Au    0.01879    0.00434   -0.00539
 59 Au    0.00384    0.00063   -0.03351
 60 Pd    0.00464   -0.00827    0.01900
 61 Pd   -0.00180    0.00027   -0.00118
 62 Pd   -0.01322   -0.00985    0.00601

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.852    50.852   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    267.503   267.503   1.2% |
Hamiltonian:                                31.470     0.137   0.0% |
 Atomic:                                     4.924     3.716   0.0% |
  XC Correction:                             1.207     1.207   0.0% |
 Calculate atomic Hamiltonians:             19.714    19.714   0.1% |
 Communicate:                                0.039     0.039   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 6.564     6.564   0.0% |
LCAO initialization:                       282.742     0.422   0.0% |
 LCAO eigensolver:                          11.467     0.005   0.0% |
  Calculate projections:                     0.149     0.149   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.032     0.032   0.0% |
  Orbital Layouts:                           2.068     2.068   0.0% |
  Potential matrix:                          8.993     8.993   0.0% |
  Sum over cells:                            0.110     0.110   0.0% |
 LCAO to grid:                             268.451   268.451   1.2% |
 Set positions (LCAO WFS):                   2.402     0.507   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.424     1.424   0.0% |
  ST tci:                                    0.378     0.378   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                1.278     1.278   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               22281.377   552.726   2.4% ||
 Davidson:                               19417.870  3804.263  16.5% |------|
  Apply H:                                1627.621  1593.724   6.9% |--|
   HMM T:                                   33.897    33.897   0.1% |
  Subspace diag:                          3104.771     0.046   0.0% |
   calc_h_matrix:                         2199.678   595.970   2.6% ||
    Apply H:                              1603.708  1567.260   6.8% |--|
     HMM T:                                 36.447    36.447   0.2% |
   diagonalize:                             68.233    68.233   0.3% |
   rotate_psi:                             836.814   836.814   3.6% ||
  calc. matrices:                         6806.665  3613.083  15.7% |-----|
   Apply H:                               3193.582  3126.103  13.6% |----|
    HMM T:                                  67.479    67.479   0.3% |
  diagonalize:                            2527.541  2527.541  11.0% |---|
  rotate_psi:                             1547.009  1547.009   6.7% |--|
 Density:                                 1481.604     0.010   0.0% |
  Atomic density matrices:                   4.253     4.253   0.0% |
  Mix:                                     626.079   626.079   2.7% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          851.102   851.093   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              762.161     3.466   0.0% |
  Atomic:                                  109.366    79.608   0.3% |
   XC Correction:                           29.759    29.759   0.1% |
  Calculate atomic Hamiltonians:           493.535   493.535   2.1% ||
  Communicate:                               1.332     1.332   0.0% |
  Poisson:                                   1.835     1.835   0.0% |
  XC 3D grid:                              152.628   152.628   0.7% |
 Orthonormalize:                            67.016     0.003   0.0% |
  calc_s_matrix:                            11.212    11.212   0.0% |
  inverse-cholesky:                          1.744     1.744   0.0% |
  projections:                              37.097    37.097   0.2% |
  rotate_psi_s:                             16.959    16.959   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      91.325    91.325   0.4% |
-------------------------------------------------------------------
Total:                                             23006.624 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:57:55 2023
