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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 11:53:24 2023
Arch:   x86_64
Pid:    8626
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13198383.377742

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.52 MiB
  Calculator: 1144.94 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    Pd     PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Au                
                                                            
                Pd    PAu    AAu    PPd    Pd               
           Pd    PPd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 12:01:29  -235.951898
iter:   2 12:04:18  -219.176481  -1.31  -1.20
iter:   3 12:07:07  -214.406536  -1.33  -1.27
iter:   4 12:09:55  -233.043633  -0.81  -1.31
iter:   5 12:12:45  -200.095110  -0.95  -1.37
iter:   6 12:15:35  -188.670096  -1.90  -1.74
iter:   7 12:18:24  -184.652072  -1.95  -1.81
iter:   8 12:21:12  -184.228613  -2.50  -1.84
iter:   9 12:24:03  -183.682855  -2.12  -1.91
iter:  10 12:26:52  -182.209482  -2.50  -2.00
iter:  11 12:29:39  -181.975552  -2.91  -2.13
iter:  12 12:32:26  -181.816475c -3.19  -2.20
iter:  13 12:35:08  -181.642162c -2.95  -2.26
iter:  14 12:38:01  -181.632555c -3.26  -2.37
iter:  15 12:40:53  -181.611817c -3.69  -2.45
iter:  16 12:43:37  -181.621699c -3.63  -2.51
iter:  17 12:46:25  -181.606035c -3.93  -2.54
iter:  18 12:49:00  -181.561050c -3.98  -2.58
iter:  19 12:51:52  -181.546340c -4.09  -2.69
iter:  20 12:54:46  -181.546253c -4.22  -2.79
iter:  21 12:57:41  -181.542717c -4.48  -2.88
iter:  22 13:00:37  -181.552251c -4.75  -2.98
iter:  23 13:03:33  -181.554931c -4.66  -3.00
iter:  24 13:06:27  -181.539870c -4.90  -3.01
iter:  25 13:09:23  -181.536971c -5.01  -3.17
iter:  26 13:12:17  -181.535034c -5.08  -3.30
iter:  27 13:15:12  -181.533422c -5.31  -3.38
iter:  28 13:18:06  -181.534165c -5.46  -3.45
iter:  29 13:21:00  -181.533709c -5.27  -3.45
iter:  30 13:23:46  -181.531648c -5.68  -3.39
iter:  31 13:26:45  -181.530377c -5.75  -3.62
iter:  32 13:29:23  -181.529934c -6.10  -3.78
iter:  33 13:32:12  -181.529670c -6.23  -3.86
iter:  34 13:35:02  -181.529706c -6.44  -3.93
iter:  35 13:37:51  -181.529327c -6.37  -3.99
iter:  36 13:40:37  -181.529697c -6.73  -3.95
iter:  37 13:43:05  -181.529426c -6.84  -4.07c
iter:  38 13:45:35  -181.529361c -7.26  -4.18c
iter:  39 13:48:04  -181.529344c -7.57c -4.23c

Converged after 39 iterations.

Dipole moment: (-30.675495, -0.041404, 0.056914) |e|*Ang

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

Kinetic:       -298.511156
Potential:      +27.412833
External:        +0.000000
XC:             +96.067667
Entropy (-ST):   -3.570468
Local:           -4.713454
--------------------------
Free energy:   -183.314578
Extrapolated:  -181.529344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50805    1.41957
  0   473     -0.49131    1.34828
  0   474     -0.48177    1.30570
  0   475     -0.46822    1.24307

  1   472     -0.43896    1.10141
  1   473     -0.42165    1.01519
  1   474     -0.40993    0.95659
  1   475     -0.39798    0.89718


Fermi level: -0.41861

No gap

Forces in eV/Ang:
  0 Pd    0.22740    0.12954    0.08054
  1 Pd   -0.12463   -0.03456   -0.03683
  2 Pd   -0.08862   -0.08498   -0.03841
  3 Pd    0.01061    0.00768   -0.29966
  4 Au    0.21896   -0.00387    0.03364
  5 Au   -0.01181   -0.40011   -0.03065
  6 Au   -0.37046    0.20119   -0.03964
  7 Pd   -0.26579   -0.16472    0.09519
  8 Pd   -0.09142   -0.03534    0.27117
  9 Pd    0.09112    0.19793    0.49478
 10 Pd   -0.11537    0.13183    0.15384
 11 Pd   -0.06556    0.11961    0.34075
 12 Pd    0.04922   -0.02118   -0.20544
 13 Au   -0.15069    0.27478    0.26527
 14 Pd   -0.15786   -0.04528   -0.23891
 15 Pd   -0.08991   -0.01370   -0.06322
 16 Au    0.09553   -0.18475   -0.46478
 17 Pd   -0.12654   -0.04111   -0.24564
 18 Pd    0.04671    0.21757   -0.10725
 19 Pd   -0.09984    0.20382    0.07988
 20 Au   -0.25810    0.27216    0.26219
 21 Pd    0.06566    0.21767    0.18881
 22 Pd   -0.15878    0.17720    0.26424
 23 Pd   -0.10043   -0.07800    0.32760
 24 Pd   -0.05414    0.00998   -0.04442
 25 Pd   -0.16170   -0.00505    0.10856
 26 Pd   -0.18426    0.05822   -0.06118
 27 Pd   -0.22311    0.04950    0.10470
 28 Au   -0.01483   -0.03325    0.44448
 29 Pd   -0.06447    0.09807   -0.08555
 30 Pd   -0.13210    0.09077   -0.22699
 31 Pd   -0.06710   -0.07674   -0.05764
 32 Pd   -0.02341   -0.04597   -0.11745
 33 Au   -0.10939    0.19027   -0.43785
 34 Pd    0.14297   -0.01837    0.04194
 35 Pd   -0.04693   -0.16916    0.11879
 36 Pd    0.14139    0.11399    0.23341
 37 Pd    0.17798   -0.40933    0.17682
 38 Pd    0.15592   -0.01878    0.06488
 39 Pd    0.22235    0.22884   -0.35355
 40 Pd    0.02353   -0.10991    0.06557
 41 Pd    0.00857   -0.00161   -0.07318
 42 Pd   -0.02730    0.04060    0.10343
 43 Pd   -0.10176    0.00703   -0.26552
 44 Pd   -0.01158    0.01192   -0.13334
 45 Pd    0.04684   -0.09445   -0.07325
 46 Pd    0.19176    0.12147   -0.06047
 47 Au    0.01196   -0.13428   -0.82338
 48 Pd    0.08212    0.19189   -0.09097
 49 Pd    0.20459   -0.03276   -0.06604
 50 Pd   -0.20675   -0.12151    0.04846
 51 Pd   -0.03413   -0.11461    0.24912
 52 Pd    0.06566    0.10084    0.06678
 53 Pd    0.07043   -0.02984   -0.06354
 54 Au    0.40303    0.08279    0.23253
 55 Pd    0.11599   -0.18652   -0.07606
 56 Au   -0.11357   -0.11941   -0.24143
 57 Pd    0.14073   -0.19356   -0.00792
 58 Pd    0.30490   -0.08799   -0.22345
 59 Pd    0.14821   -0.02392   -0.08978
 60 Pd    0.03210   -0.04309   -0.23117
 61 Au    0.24304   -0.14407    0.63626
 62 Pd    0.10102   -0.22275    0.07212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725012    0.012954   10.008054    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108573    2.453916    9.996317    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530939   -0.008498    9.996159    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959626    2.458140    9.970034    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399225    3.276109   12.320197    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.957384    0.779113   12.313767    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.502755    3.296615   12.312869    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094457    0.802652   12.326351    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530659    1.634714   14.660783    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967677    4.115413   14.683143    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365792    1.651431   14.649049    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789538    4.107581   14.667740    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219780    4.912626   16.929953    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.781025    2.484850   16.977025    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942779    2.452844   16.926607    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.530810    4.913374    9.993678    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.968118    7.353641    9.953522    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.364676    4.910633    9.975436    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800764    7.393873    9.989275    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.204874    8.211623   12.324821    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.770284    5.761084   12.343052    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383895    8.213007   12.335714    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.942687    5.751588   12.343257    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367286    6.545192   14.666425    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790679    9.011363   14.629223    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198688    6.552487   14.644521    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.615197    9.016186   14.627547    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.355019    0.004950   16.960968    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.632139    7.368792   16.994946    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.533353    0.009807   16.941943    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.782884    7.381193   16.927799    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370620   -0.007674    9.994236    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793753    2.452775    9.988255    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.853803    0.019027    9.956215    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297804    2.455535   10.004194    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697579    3.259581   12.328711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.297646    0.830523   12.340173    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.232656    3.235563   12.334515    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.811685    0.817246   12.323321    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.237094    1.661132   14.598310    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635975    4.084629   14.640222    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703129    1.638087   14.626347    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118306    4.099680   14.644008    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529624    4.915447   16.923946    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119878    2.458564   16.937164    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706956    4.905299   16.943173    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.302683    2.469519   16.944451    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216055    4.901316    9.917662    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641835    7.391305    9.990903    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722731    4.911468    9.993396    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.100361    7.359965   10.004846    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536388    8.179779   12.341744    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127602    5.743952   12.323511    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059430    8.188256   12.310478    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.673926    5.742147   12.340085    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063986    6.534340   14.626059    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.459795    8.998423   14.609522    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.553874    6.533636   14.632874    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.989055    9.001566   14.611320    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717093   -0.002392   16.941520    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961775    7.367807   16.927380    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.889047   -0.014407   17.014124    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131138    7.349841   16.957709    ( 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 13:52:16  -195.526323  -1.47
iter:   2 13:54:51  -232.619197  -1.17  -1.75
iter:   3 13:57:30  -185.850174  -1.79  -1.49
iter:   4 14:00:08  -182.524438  -2.40  -2.08
iter:   5 14:02:45  -182.117654  -3.01  -2.40
iter:   6 14:05:23  -181.982712  -3.18  -2.52
iter:   7 14:08:02  -181.941639c -3.66  -2.61
iter:   8 14:10:39  -181.975472c -3.61  -2.68
iter:   9 14:13:16  -181.861644c -3.92  -2.64
iter:  10 14:15:55  -181.854839c -4.26  -2.95
iter:  11 14:18:34  -181.850226c -4.74  -3.04
iter:  12 14:21:14  -181.847758c -4.94  -3.12
iter:  13 14:23:52  -181.845906c -4.79  -3.18
iter:  14 14:26:30  -181.858302c -4.94  -3.25
iter:  15 14:29:06  -181.845294c -4.91  -3.15
iter:  16 14:31:43  -181.843294c -5.60  -3.30
iter:  17 14:34:21  -181.842854c -5.73  -3.42
iter:  18 14:36:58  -181.842562c -5.61  -3.46
iter:  19 14:39:35  -181.841888c -5.63  -3.54
iter:  20 14:42:15  -181.843881c -5.61  -3.60
iter:  21 14:44:54  -181.841482c -5.89  -3.56
iter:  22 14:47:31  -181.841676c -6.12  -3.71
iter:  23 14:50:11  -181.841353c -6.28  -3.83
iter:  24 14:52:51  -181.841504c -6.38  -3.89
iter:  25 14:55:30  -181.841471c -6.61  -3.95
iter:  26 14:58:13  -181.842106c -6.60  -4.00
iter:  27 15:00:54  -181.841495c -6.52  -3.93
iter:  28 15:03:32  -181.841785c -6.74  -3.94
iter:  29 15:06:14  -181.841710c -6.91  -4.15c
iter:  30 15:08:53  -181.841879c -7.25  -4.22c
iter:  31 15:11:34  -181.841894c -7.59c -4.30c

Converged after 31 iterations.

Dipole moment: (-30.514432, -1.908432, 0.063327) |e|*Ang

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

Kinetic:       -322.224935
Potential:      +48.543236
External:        +0.000000
XC:             +98.235162
Entropy (-ST):   -3.569323
Local:           -4.610695
--------------------------
Free energy:   -183.626555
Extrapolated:  -181.841894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51138    1.40791
  0   473     -0.49762    1.34896
  0   474     -0.48263    1.28150
  0   475     -0.47029    1.22380

  1   472     -0.44215    1.08673
  1   473     -0.42970    1.02469
  1   474     -0.41545    0.95347
  1   475     -0.40358    0.89445


Fermi level: -0.42476

No gap

Forces in eV/Ang:
  0 Pd    0.01203    0.03300    0.06579
  1 Pd   -0.03046   -0.03976   -0.01002
  2 Pd   -0.03984    0.01649   -0.02846
  3 Pd   -0.02807   -0.01962   -0.03049
  4 Au   -0.09826    0.00106    0.02115
  5 Au   -0.04076    0.17104   -0.04077
  6 Au    0.09817   -0.09592    0.05549
  7 Pd    0.00277    0.02800    0.07539
  8 Pd   -0.05699    0.05418   -0.07533
  9 Pd    0.08522    0.03036    0.15922
 10 Pd    0.00254    0.04993    0.04765
 11 Pd   -0.05668    0.06131    0.16347
 12 Pd    0.07131    0.02253   -0.09034
 13 Au    0.01076   -0.00473    0.10715
 14 Pd   -0.11224   -0.01428   -0.06403
 15 Pd   -0.02028   -0.00301   -0.02876
 16 Au   -0.00850    0.03498   -0.14783
 17 Pd   -0.02311   -0.01774   -0.03717
 18 Pd    0.04494    0.03229    0.00683
 19 Pd   -0.04970   -0.07416    0.00921
 20 Au    0.11129   -0.00229   -0.11689
 21 Pd   -0.08106    0.03129   -0.05684
 22 Pd   -0.01655    0.04690    0.05440
 23 Pd   -0.04238   -0.06717    0.21929
 24 Pd    0.00224   -0.00439    0.01018
 25 Pd    0.02141    0.03860    0.07330
 26 Pd   -0.06855   -0.09411    0.09807
 27 Pd   -0.01267   -0.00743   -0.00946
 28 Au    0.01960   -0.00807    0.17637
 29 Pd   -0.05005   -0.00744   -0.02959
 30 Pd   -0.03978    0.06496   -0.12384
 31 Pd   -0.01729   -0.00372   -0.04033
 32 Pd   -0.02010    0.00109   -0.05166
 33 Au    0.04539   -0.04454   -0.14143
 34 Pd    0.07166   -0.00374    0.04445
 35 Pd   -0.03273   -0.02002    0.05439
 36 Pd    0.00520   -0.10153   -0.06739
 37 Pd    0.05447    0.14007   -0.10192
 38 Pd    0.06439   -0.05932   -0.05402
 39 Pd   -0.01045   -0.05847    0.18244
 40 Pd    0.00950    0.00415    0.01719
 41 Pd    0.05433    0.00242    0.04642
 42 Pd   -0.00875   -0.03082   -0.00073
 43 Pd   -0.07082   -0.00485   -0.09467
 44 Pd   -0.03870    0.00974   -0.05553
 45 Pd    0.00274   -0.02099   -0.02773
 46 Pd    0.04339   -0.00908   -0.06541
 47 Au    0.01484    0.01929   -0.17459
 48 Pd   -0.02552    0.00729    0.01578
 49 Pd    0.04293   -0.02709    0.02450
 50 Pd   -0.01370   -0.01852    0.05471
 51 Pd    0.10378    0.01499   -0.13318
 52 Pd    0.06271    0.03992    0.01483
 53 Pd    0.03063   -0.01448   -0.06296
 54 Au   -0.16886   -0.07078   -0.14684
 55 Pd    0.01595   -0.02130    0.16118
 56 Au    0.05588    0.05879    0.23808
 57 Pd    0.01204   -0.01985    0.03716
 58 Pd   -0.00895    0.00963    0.03597
 59 Pd    0.07145    0.01589   -0.08972
 60 Pd    0.00122   -0.01968   -0.13771
 61 Au    0.01351    0.02808    0.13278
 62 Pd    0.03001   -0.06179   -0.03571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729852    0.018514   10.016367    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103361    2.449112    9.994667    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525283   -0.008056    9.992508    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956782    2.456156    9.962086    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392106    3.276161   12.322990    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.952828    0.791209   12.308917    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.507499    3.289470   12.318201    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.090605    0.803084   12.335922    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523120    1.639973   14.656937    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978239    4.121758   14.707941    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364263    1.658844   14.656561    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782436    4.116023   14.690590    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228196    4.914712   16.917058    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.779827    2.488633   16.992657    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.928278    2.450605   16.916011    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527232    4.912837    9.989606    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.968698    7.354508    9.930413    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360222    4.908089    9.967615    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.806313    7.400733    9.988333    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197985    8.206852   12.327055    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.778189    5.765087   12.334609    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376227    8.219760   12.332565    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.938434    5.759384   12.353216    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361174    6.536770   14.695055    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790074    9.011048   14.629622    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198460    6.556548   14.654076    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.604969    9.007003   14.637108    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.350177    0.004926   16.961587    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.634010    7.367407   17.020798    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526979    0.010540   16.937434    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776556    7.389577   16.910975    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.367718   -0.009271    9.989011    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791232    2.452174    9.980882    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.856963    0.017220    9.934212    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307721    2.454847   10.009616    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693337    3.254793   12.336399    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.300411    0.821415   12.336590    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.241275    3.244194   12.326345    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.821025    0.810592   12.318540    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.239445    1.658434   14.612355    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637362    4.083359   14.643089    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709089    1.638321   14.630182    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116941    4.097009   14.645545    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520441    4.915036   16.909648    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115547    2.459794   16.929128    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707981    4.901573   16.939056    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.310329    2.470441   16.936493    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.217833    4.901288    9.886085    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640381    7.395083    9.991175    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.730528    4.908051    9.994992    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.095664    7.356082   10.011469    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546985    8.179598   12.331352    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.135352    5.749807   12.326144    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063815    8.186237   12.302735    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.662110    5.735850   12.327968    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.067508    6.529144   14.642157    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.464014    9.002864   14.631284    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557363    6.528486   14.636735    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.992855    9.001225   14.611688    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.727069   -0.001061   16.930497    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962408    7.365024   16.909003    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.894291   -0.013645   17.038297    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.135934    7.339737   16.955006    ( 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 15:15:26  -185.484485  -2.19
iter:   2 15:18:09  -205.663585  -1.67  -2.03
iter:   3 15:20:49  -183.258145  -2.25  -1.68
iter:   4 15:23:30  -182.035153  -2.88  -2.37
iter:   5 15:26:13  -181.941161  -3.64  -2.78
iter:   6 15:28:54  -181.922662c -3.96  -2.95
iter:   7 15:31:34  -181.911388c -4.64  -3.02
iter:   8 15:34:18  -181.909097c -4.57  -3.15
iter:   9 15:37:02  -181.902961c -4.67  -3.20
iter:  10 15:39:45  -181.903515c -5.25  -3.41
iter:  11 15:42:27  -181.901204c -5.56  -3.42
iter:  12 15:45:11  -181.901320c -5.69  -3.56
iter:  13 15:47:54  -181.900458c -5.48  -3.64
iter:  14 15:50:40  -181.900496c -6.00  -3.66
iter:  15 15:53:22  -181.900280c -6.09  -3.82
iter:  16 15:56:06  -181.900225c -6.33  -3.74
iter:  17 15:58:49  -181.899906c -6.32  -3.91
iter:  18 16:01:32  -181.899782c -6.41  -3.83
iter:  19 16:04:14  -181.899573c -6.55  -4.04c
iter:  20 16:06:55  -181.899725c -6.53  -4.11c
iter:  21 16:09:37  -181.899591c -7.13  -4.34c
iter:  22 16:12:18  -181.899845c -6.80  -4.30c
iter:  23 16:15:39  -181.899627c -7.42c -4.32c

Converged after 23 iterations.

Dipole moment: (-30.388770, -2.320140, 0.068224) |e|*Ang

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

Kinetic:       -322.986024
Potential:      +48.960076
External:        +0.000000
XC:             +98.611768
Entropy (-ST):   -3.565173
Local:           -4.702861
--------------------------
Free energy:   -183.682214
Extrapolated:  -181.899627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51656    1.41196
  0   473     -0.50003    1.34110
  0   474     -0.48605    1.27790
  0   475     -0.47295    1.21644

  1   472     -0.44615    1.08570
  1   473     -0.43533    1.03182
  1   474     -0.41814    0.94593
  1   475     -0.40664    0.88881


Fermi level: -0.42897

No gap

Forces in eV/Ang:
  0 Pd   -0.01991   -0.01078    0.00201
  1 Pd    0.02619   -0.00867    0.01088
  2 Pd   -0.00565    0.03359   -0.01256
  3 Pd   -0.03160   -0.00338   -0.00601
  4 Au    0.01155    0.05476    0.02104
  5 Au    0.01736    0.02018    0.01774
  6 Au    0.06355    0.01079    0.00845
  7 Pd    0.05864    0.02661    0.02849
  8 Pd    0.02119    0.01744   -0.10510
  9 Pd    0.05553   -0.01273    0.01447
 10 Pd    0.02870   -0.02357   -0.01976
 11 Pd   -0.01992    0.01744    0.00411
 12 Pd    0.05636    0.02088    0.00876
 13 Au    0.01249   -0.04455    0.08531
 14 Pd   -0.06269   -0.02785    0.02447
 15 Pd    0.01445   -0.02050    0.01123
 16 Au    0.00619    0.01776   -0.07796
 17 Pd    0.00041    0.00278    0.02874
 18 Pd    0.00328   -0.01979   -0.00491
 19 Pd    0.02049   -0.01155    0.00907
 20 Au   -0.00848   -0.07018   -0.04898
 21 Pd   -0.03859   -0.09738   -0.05460
 22 Pd    0.08377   -0.01132   -0.02569
 23 Pd    0.04694   -0.06765   -0.01446
 24 Pd   -0.00483   -0.02037   -0.06008
 25 Pd    0.06296    0.00718   -0.01870
 26 Pd    0.03290   -0.04149    0.01075
 27 Pd    0.01502   -0.00320    0.00860
 28 Au    0.01178    0.00850    0.12644
 29 Pd   -0.00693   -0.01844    0.01290
 30 Pd    0.01970    0.03111    0.00638
 31 Pd   -0.00324    0.01504   -0.02979
 32 Pd   -0.00561    0.00555   -0.00304
 33 Au    0.02665   -0.03360   -0.09301
 34 Pd    0.00973    0.00456    0.00861
 35 Pd    0.03134    0.03231    0.02817
 36 Pd   -0.07521   -0.03382   -0.04182
 37 Pd   -0.07783    0.09385   -0.05531
 38 Pd    0.02278   -0.01351   -0.01490
 39 Pd   -0.04931   -0.04141    0.11132
 40 Pd   -0.02407    0.03090   -0.06439
 41 Pd   -0.01611   -0.01202    0.00199
 42 Pd    0.00945   -0.01397   -0.08806
 43 Pd   -0.04625   -0.01942    0.03534
 44 Pd   -0.02273    0.00633    0.03191
 45 Pd   -0.01367   -0.00110    0.04484
 46 Pd   -0.01159   -0.03740   -0.00032
 47 Au    0.00180    0.01954   -0.10247
 48 Pd   -0.03312   -0.02710   -0.00197
 49 Pd   -0.00415   -0.01628    0.02200
 50 Pd    0.02606    0.00695   -0.00056
 51 Pd    0.03308    0.05013   -0.08094
 52 Pd   -0.01859   -0.02701    0.03859
 53 Pd   -0.00875    0.02573    0.08607
 54 Au   -0.05361   -0.01058   -0.05878
 55 Pd   -0.05074    0.03224    0.01725
 56 Au    0.03520    0.03195    0.07202
 57 Pd   -0.05150    0.06084   -0.04634
 58 Pd   -0.07710    0.03048    0.04276
 59 Pd   -0.00720    0.01996   -0.01349
 60 Pd   -0.03434    0.02187    0.00628
 61 Au   -0.00198    0.02559    0.08567
 62 Pd    0.01380    0.01086    0.02311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729960    0.019454   10.019427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104444    2.446480    9.995342    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522502   -0.004226    9.989710    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952125    2.455206    9.957522    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392588    3.282898   12.326558    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.953590    0.795145   12.309543    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.514803    3.289761   12.320579    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095355    0.805645   12.342679    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523085    1.643459   14.644271    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988592    4.123033   14.719410    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366767    1.658755   14.657083    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777598    4.121219   14.699434    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237816    4.917777   16.913363    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.780250    2.485643   17.009029    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.915566    2.446299   16.914744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527518    4.910088    9.989490    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.970115    7.356002    9.911769    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358341    4.907487    9.967642    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.808558    7.401388    9.986910    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.198009    8.205092   12.329224    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.778111    5.758993   12.327479    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.369596    8.210833   12.325897    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.946709    5.761146   12.354278    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364675    6.525612   14.703216    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789029    9.008500   14.622113    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.205319    6.558579   14.655088    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.605124    8.999539   14.640881    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.349490    0.004777   16.963359    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.635926    7.367884   17.046100    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523955    0.008982   16.937283    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776479    7.396292   16.905743    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366139   -0.008273    9.983541    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789694    2.452449    9.977779    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.860598    0.013532    9.914172    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.312513    2.455116   10.012456    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695730    3.256525   12.342693    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292672    0.815202   12.331597    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.235091    3.256153   12.318078    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.827322    0.806911   12.315656    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.235187    1.653724   14.628313    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634919    4.086235   14.636325    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708871    1.636901   14.631161    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117571    4.094725   14.635675    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.511575    4.912563   16.908513    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.111438    2.460989   16.930055    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706832    4.899880   16.943014    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.312090    2.466722   16.933846    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218629    4.903001    9.860148    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636302    7.393816    9.990546    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.733313    4.904893    9.997825    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.096462    7.355196   10.013560    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.553944    8.185133   12.319656    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.135637    5.748687   12.331996    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.064363    8.188670   12.310770    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.654153    5.733150   12.318418    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062871    6.530660   14.648542    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.468986    9.007471   14.645205    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552748    6.533501   14.632106    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.986016    9.004430   14.615918    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.729820    0.001658   16.925194    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958526    7.366693   16.903289    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.896801   -0.011009   17.059073    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139533    7.337020   16.957438    ( 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 16:19:57  -182.317648  -2.70
iter:   2 16:22:43  -185.300186  -2.68  -2.53
iter:   3 16:25:26  -182.025556  -3.02  -2.06
iter:   4 16:28:08  -181.936532  -3.94  -2.85
iter:   5 16:30:51  -181.935073c -4.49  -3.23
iter:   6 16:33:35  -181.930776c -4.97  -3.25
iter:   7 16:36:18  -181.928511c -4.98  -3.39
iter:   8 16:39:05  -181.929136c -5.37  -3.56
iter:   9 16:41:48  -181.928626c -5.63  -3.59
iter:  10 16:44:29  -181.927955c -5.91  -3.59
iter:  11 16:47:04  -181.927624c -5.70  -3.74
iter:  12 16:49:50  -181.927218c -6.08  -3.95
iter:  13 16:52:32  -181.927103c -6.42  -4.04c
iter:  14 16:55:13  -181.927231c -6.79  -4.11c
iter:  15 16:57:57  -181.926946c -6.80  -4.16c
iter:  16 17:00:41  -181.927009c -6.97  -4.05c
iter:  17 17:03:22  -181.926892c -6.88  -4.27c
iter:  18 17:06:04  -181.926858c -7.24  -4.40c
iter:  19 17:08:45  -181.926861c -7.58c -4.45c

Converged after 19 iterations.

Dipole moment: (-29.836495, -2.736355, 0.068678) |e|*Ang

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

Kinetic:       -326.442556
Potential:      +51.843673
External:        +0.000000
XC:             +99.148728
Entropy (-ST):   -3.555614
Local:           -4.698899
--------------------------
Free energy:   -183.704668
Extrapolated:  -181.926861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51972    1.41519
  0   473     -0.50012    1.33089
  0   474     -0.48839    1.27770
  0   475     -0.47510    1.21532

  1   472     -0.44862    1.08615
  1   473     -0.43759    1.03119
  1   474     -0.41993    0.94297
  1   475     -0.40818    0.88467


Fermi level: -0.43135

No gap

Forces in eV/Ang:
  0 Pd   -0.00687   -0.01430    0.00219
  1 Pd    0.02205    0.00636    0.02642
  2 Pd    0.01049    0.01052    0.01245
  3 Pd    0.00021    0.00550    0.01218
  4 Au    0.02053   -0.03749   -0.00277
  5 Au    0.06818   -0.03029   -0.00708
  6 Au    0.04729    0.05682   -0.03512
  7 Pd   -0.00969   -0.01523   -0.02201
  8 Pd    0.03831   -0.01972   -0.00285
  9 Pd   -0.01309   -0.00179   -0.00534
 10 Pd    0.03282   -0.02890    0.00032
 11 Pd    0.04037   -0.04399    0.00975
 12 Pd    0.03429   -0.00394    0.02480
 13 Au   -0.00497   -0.02161    0.02866
 14 Pd   -0.02365   -0.04392    0.02374
 15 Pd    0.01784    0.00187    0.02978
 16 Au    0.00387   -0.01875   -0.03630
 17 Pd    0.00086    0.00092    0.00681
 18 Pd   -0.00955   -0.01972   -0.00851
 19 Pd    0.01384    0.00549   -0.01825
 20 Au    0.02475   -0.00090   -0.01474
 21 Pd    0.00841   -0.05867   -0.01532
 22 Pd    0.00970    0.00465   -0.04230
 23 Pd    0.03461    0.00991   -0.06024
 24 Pd   -0.02732   -0.02563   -0.04990
 25 Pd    0.04124   -0.00178   -0.02117
 26 Pd    0.04558    0.00439    0.02580
 27 Pd   -0.00076    0.00312    0.02191
 28 Au    0.00799    0.01837    0.05685
 29 Pd    0.00880   -0.00785   -0.01415
 30 Pd    0.03584    0.01761    0.02412
 31 Pd    0.00555    0.00086    0.01121
 32 Pd    0.00416   -0.00389    0.01882
 33 Au   -0.01150    0.00860   -0.05010
 34 Pd   -0.01957    0.00453    0.01433
 35 Pd    0.00102   -0.00554   -0.00681
 36 Pd   -0.03961    0.04395    0.00250
 37 Pd   -0.04984   -0.01274   -0.00837
 38 Pd   -0.00654    0.02183   -0.01381
 39 Pd   -0.03646    0.03269    0.00884
 40 Pd   -0.02852   -0.00551   -0.04629
 41 Pd   -0.04965   -0.01037   -0.03309
 42 Pd    0.00736    0.01788   -0.01214
 43 Pd   -0.03450   -0.01430    0.02013
 44 Pd   -0.00544   -0.00061    0.01162
 45 Pd   -0.00982    0.00110    0.01640
 46 Pd   -0.02368   -0.00594    0.01136
 47 Au   -0.00502   -0.00104   -0.06105
 48 Pd   -0.00015   -0.00406    0.00876
 49 Pd   -0.00410   -0.00329    0.01820
 50 Pd    0.00872    0.00271    0.01620
 51 Pd   -0.02814    0.01055   -0.03594
 52 Pd   -0.02102    0.00783    0.00480
 53 Pd    0.00455    0.01194    0.06183
 54 Au    0.01058    0.02759   -0.02895
 55 Pd   -0.04439    0.02887    0.00015
 56 Au    0.00993    0.00129   -0.01375
 57 Pd   -0.02310    0.03147   -0.05198
 58 Pd   -0.02691    0.00201    0.00351
 59 Pd   -0.02212    0.00301    0.00450
 60 Pd   -0.02723    0.02358    0.02754
 61 Au   -0.00776    0.00238    0.07043
 62 Pd   -0.00710    0.02487    0.03720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729660    0.018605   10.021894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106966    2.445817    9.998837    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522256   -0.001566    9.990008    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950336    2.455336    9.956805    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.394107    3.279828   12.327642    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.962202    0.794574   12.308006    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.524354    3.296096   12.317473    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095031    0.804562   12.343161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527049    1.642717   14.639368    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.991470    4.124025   14.725622    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371736    1.655958   14.658371    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780505    4.118102   14.706730    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246514    4.918493   16.913688    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.779646    2.482261   17.019906    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.906502    2.438852   16.916034    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529483    4.909472    9.992832    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.971049    7.354232    9.898167    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.357299    4.907057    9.967499    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.808795    7.399866    9.985303    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.198827    8.204351   12.327699    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.782937    5.757530   12.321828    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367495    8.201321   12.321238    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.949833    5.763396   12.350317    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369404    6.522415   14.701906    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785018    9.004275   14.613377    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212924    6.559597   14.654016    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.609759    8.996417   14.647049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.348597    0.005104   16.966811    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.637868    7.370284   17.064838    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523274    0.007514   16.934681    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.780335    7.401878   16.904908    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366012   -0.008063    9.982662    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789415    2.451950    9.978301    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.860722    0.013154    9.898478    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.312771    2.455704   10.016045    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695900    3.255648   12.344747    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285468    0.817700   12.329695    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.227893    3.259677   12.313076    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.829652    0.807699   12.312132    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229265    1.656096   14.636717    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630603    4.086215   14.628592    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703132    1.635144   14.627709    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118539    4.095986   14.631370    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.502988    4.909862   16.908773    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108826    2.461442   16.930678    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.705313    4.899013   16.945738    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.310508    2.464899   16.933352    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218466    4.903471    9.840067    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634794    7.393355    9.991666    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.734662    4.903013   10.001400    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.097274    7.354777   10.017375    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.553950    8.188212   12.309544    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.134119    5.750285   12.334694    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.065787    8.190664   12.320147    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.650974    5.734959   12.309591    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056065    6.534277   14.653115    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.472543    9.009807   14.651164    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548772    6.538486   14.624455    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.980794    9.005645   14.617868    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.729155    0.003084   16.922541    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953838    7.369912   16.902522    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.897125   -0.009676   17.077877    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.140314    7.338110   16.962609    ( 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 17:12:42  -182.102689  -2.92
iter:   2 17:15:25  -182.289470  -3.25  -2.69
iter:   3 17:18:10  -182.195357c -3.51  -2.58
iter:   4 17:20:54  -181.943526c -4.20  -2.57
iter:   5 17:23:39  -181.942571c -4.99  -3.32
iter:   6 17:26:21  -181.940697c -5.19  -3.39
iter:   7 17:29:06  -181.939982c -5.11  -3.50
iter:   8 17:31:50  -181.939733c -5.62  -3.67
iter:   9 17:34:34  -181.939396c -5.93  -3.75
iter:  10 17:37:17  -181.942427c -5.77  -3.76
iter:  11 17:40:02  -181.939411c -5.84  -3.57
iter:  12 17:42:46  -181.939192c -6.47  -4.02c
iter:  13 17:45:29  -181.939231c -6.76  -4.09c
iter:  14 17:48:13  -181.939144c -6.92  -4.13c
iter:  15 17:50:58  -181.938919c -6.91  -4.20c
iter:  16 17:53:41  -181.939210c -7.06  -4.29c
iter:  17 17:56:24  -181.938937c -7.22  -4.20c
iter:  18 17:59:06  -181.938903c -7.31  -4.43c
iter:  19 18:01:46  -181.938943c -7.51c -4.53c

Converged after 19 iterations.

Dipole moment: (-29.132275, -2.968311, 0.066570) |e|*Ang

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

Kinetic:       -328.152798
Potential:      +53.228771
External:        +0.000000
XC:             +99.467201
Entropy (-ST):   -3.549243
Local:           -4.707495
--------------------------
Free energy:   -183.713565
Extrapolated:  -181.938943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52225    1.41792
  0   473     -0.50125    1.32763
  0   474     -0.48970    1.27514
  0   475     -0.47684    1.21470

  1   472     -0.45090    1.08820
  1   473     -0.43914    1.02960
  1   474     -0.42178    0.94288
  1   475     -0.41003    0.88458


Fermi level: -0.43322

No gap

Forces in eV/Ang:
  0 Pd   -0.01347   -0.01726    0.00041
  1 Pd    0.00925    0.00707    0.02848
  2 Pd    0.01407   -0.00407    0.02114
  3 Pd    0.01674    0.00128    0.00129
  4 Au    0.02281    0.01066    0.01737
  5 Au   -0.00333   -0.04050    0.01602
  6 Au   -0.00780    0.00257    0.01198
  7 Pd    0.00229   -0.00436   -0.01928
  8 Pd    0.00647   -0.02532   -0.00394
  9 Pd   -0.01902    0.00486   -0.02172
 10 Pd    0.00629   -0.01085    0.02190
 11 Pd    0.01980   -0.02107   -0.01346
 12 Pd    0.00872   -0.00460    0.02529
 13 Au   -0.01927   -0.00082    0.01260
 14 Pd    0.00878   -0.02537    0.01810
 15 Pd    0.00609    0.01723    0.00297
 16 Au   -0.00182   -0.00089   -0.01370
 17 Pd    0.01499   -0.00739    0.00230
 18 Pd   -0.00930   -0.01213   -0.02211
 19 Pd    0.02170    0.03833   -0.01036
 20 Au    0.00357   -0.02533    0.01772
 21 Pd   -0.00090    0.00331   -0.00494
 22 Pd    0.01236    0.00110   -0.02279
 23 Pd    0.01327    0.02298   -0.04951
 24 Pd   -0.00938   -0.00326   -0.01176
 25 Pd    0.00616   -0.00859   -0.00085
 26 Pd    0.01016    0.03088    0.00762
 27 Pd    0.00749    0.00176    0.03762
 28 Au    0.00111    0.00534    0.01692
 29 Pd   -0.00880   -0.00581   -0.02309
 30 Pd    0.02975    0.00027    0.00813
 31 Pd    0.00974   -0.01507    0.00745
 32 Pd    0.00495    0.00107   -0.00100
 33 Au   -0.00626    0.00732   -0.01751
 34 Pd   -0.02094    0.00439   -0.00049
 35 Pd    0.01491    0.00036   -0.01189
 36 Pd   -0.00874    0.01758    0.01450
 37 Pd   -0.01065   -0.01673    0.00677
 38 Pd    0.00735   -0.00073   -0.00219
 39 Pd   -0.01373    0.01776   -0.02319
 40 Pd    0.00572   -0.00198   -0.02067
 41 Pd   -0.01538   -0.00170   -0.01726
 42 Pd   -0.00807    0.00430    0.00919
 43 Pd   -0.01262    0.00516   -0.00267
 44 Pd   -0.01116   -0.01494   -0.02006
 45 Pd   -0.00845    0.00435   -0.01119
 46 Pd   -0.01349    0.00605    0.01325
 47 Au   -0.00284   -0.00789   -0.02449
 48 Pd    0.01484    0.01126   -0.00043
 49 Pd   -0.00629   -0.00129    0.00397
 50 Pd   -0.00335    0.00656    0.00541
 51 Pd   -0.02275    0.01485   -0.00763
 52 Pd   -0.03130    0.00555   -0.00049
 53 Pd    0.00293   -0.00521    0.02623
 54 Au    0.03766    0.00851    0.00530
 55 Pd   -0.01807   -0.00002    0.00657
 56 Au    0.01956   -0.00412   -0.02115
 57 Pd    0.00861    0.00344   -0.00533
 58 Pd   -0.01090   -0.00476   -0.02223
 59 Pd   -0.02018   -0.00055   -0.00176
 60 Pd   -0.00796    0.00364    0.00364
 61 Au   -0.01324   -0.00457    0.03194
 62 Pd   -0.01598    0.02150    0.02427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727751    0.016324   10.022982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108731    2.446239   10.003304    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.523709   -0.001104    9.992511    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951654    2.455367    9.956668    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.396654    3.280784   12.330373    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.963645    0.790775   12.309507    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526855    3.297230   12.318721    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095715    0.804170   12.341485    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528571    1.639817   14.636438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990627    4.124942   14.725355    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373953    1.654075   14.661631    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783226    4.115165   14.707804    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250514    4.918369   16.916478    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.777258    2.480946   17.025256    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.904359    2.433600   16.918431    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.530704    4.911384    9.993893    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.970977    7.354124    9.891861    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358849    4.905919    9.967759    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.807988    7.397985    9.982166    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.201593    8.208380   12.326102    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.785389    5.753418   12.321515    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366050    8.199043   12.318699    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.952587    5.764269   12.346601    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372233    6.523740   14.696631    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.782878    9.002699   14.609537    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216106    6.559065   14.654023    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.611935    8.998672   14.650275    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.349425    0.005315   16.972366    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.638687    7.371541   17.073272    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521621    0.006224   16.931019    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.784929    7.403850   16.904991    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.367108   -0.009841    9.982964    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789814    2.452026    9.977960    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.860478    0.013405    9.891136    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.310675    2.456410   10.017187    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697809    3.255599   12.344226    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282178    0.819567   12.330271    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.224684    3.260097   12.311626    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.831673    0.807300   12.310516    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.225652    1.658172   14.637858    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630222    4.086212   14.623836    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.700094    1.634456   14.625059    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117745    4.096517   14.630954    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.498602    4.909725   16.908134    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106378    2.459748   16.928115    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703795    4.899243   16.945055    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.308576    2.464903   16.934479    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218177    4.902884    9.830654    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635917    7.394496    9.992015    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.734381    4.902126   10.003087    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.097178    7.355470   10.019340    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552000    8.191283   12.304642    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130081    5.751459   12.335578    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.066638    8.190535   12.325801    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.653336    5.735875   12.306680    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051913    6.535248   14.656321    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.476532    9.010492   14.652103    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548650    6.540403   14.621952    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.977524    9.005610   14.616097    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.726833    0.003593   16.921003    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951502    7.371147   16.901952    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.895502   -0.009532   17.087615    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138718    7.340822   16.966784    ( 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 18:05:40  -182.055736  -3.37
iter:   2 18:08:23  -183.184588  -3.15  -2.76
iter:   3 18:11:08  -181.969176  -3.49  -2.28
iter:   4 18:13:51  -181.944561  -4.61  -3.10
iter:   5 18:16:32  -181.944176c -5.29  -3.51
iter:   6 18:19:52  -181.943343c -5.68  -3.56
iter:   7 18:22:39  -181.943042c -5.58  -3.68
iter:   8 18:25:24  -181.942875c -5.94  -3.86
iter:   9 18:28:09  -181.943206c -6.30  -3.97
iter:  10 18:30:54  -181.942716c -6.45  -4.00c
iter:  11 18:33:37  -181.942893c -6.36  -3.95
iter:  12 18:36:22  -181.942767c -6.81  -4.23c
iter:  13 18:39:05  -181.942737c -7.04  -4.29c
iter:  14 18:41:48  -181.942680c -7.34  -4.38c
iter:  15 18:44:31  -181.942716c -7.37  -4.47c
iter:  16 18:47:20  -181.942470c -7.23  -4.47c
iter:  17 18:50:06  -181.942585c -7.40c -4.34c

Converged after 17 iterations.

Dipole moment: (-28.886064, -2.789895, 0.065379) |e|*Ang

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

Kinetic:       -328.820578
Potential:      +53.758374
External:        +0.000000
XC:             +99.600487
Entropy (-ST):   -3.547478
Local:           -4.707129
--------------------------
Free energy:   -183.716324
Extrapolated:  -181.942585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52357    1.41864
  0   473     -0.50233    1.32735
  0   474     -0.49077    1.27479
  0   475     -0.47777    1.21369

  1   472     -0.45250    1.09048
  1   473     -0.44031    1.02973
  1   474     -0.42303    0.94339
  1   475     -0.41158    0.88658


Fermi level: -0.43436

No gap

Forces in eV/Ang:
  0 Pd   -0.00912   -0.00493   -0.00521
  1 Pd    0.00211    0.00379    0.01311
  2 Pd    0.00454   -0.00593    0.00336
  3 Pd    0.01772   -0.00110    0.01966
  4 Au   -0.01370   -0.02552    0.00931
  5 Au    0.01848    0.01390    0.00543
  6 Au   -0.00253    0.00355    0.00745
  7 Pd   -0.01742   -0.00162   -0.01532
  8 Pd   -0.00988   -0.00283    0.01648
  9 Pd   -0.01726   -0.00182   -0.01533
 10 Pd   -0.00919    0.00101    0.01200
 11 Pd    0.00904   -0.00325   -0.00034
 12 Pd   -0.01018   -0.00824    0.01056
 13 Au   -0.00936    0.01379    0.00480
 14 Pd    0.00881    0.00129    0.00359
 15 Pd    0.00123    0.01046    0.00406
 16 Au   -0.00292   -0.00092   -0.00404
 17 Pd    0.01065   -0.00140   -0.00149
 18 Pd   -0.00020   -0.01139   -0.00435
 19 Pd   -0.00634   -0.02037    0.00010
 20 Au    0.02642    0.02673    0.00563
 21 Pd    0.01142    0.01627   -0.00687
 22 Pd   -0.01979    0.00342   -0.01340
 23 Pd   -0.00182    0.02446   -0.02335
 24 Pd   -0.00201    0.00126    0.00630
 25 Pd   -0.00975   -0.00231   -0.00216
 26 Pd    0.00631    0.01240    0.00986
 27 Pd    0.00681   -0.00853    0.02721
 28 Au    0.00081    0.00366    0.00055
 29 Pd   -0.00892   -0.00319   -0.00971
 30 Pd    0.00804   -0.01095   -0.00337
 31 Pd    0.01027   -0.00446    0.01177
 32 Pd   -0.00052   -0.00435   -0.00364
 33 Au   -0.00174    0.00857   -0.00701
 34 Pd   -0.00985   -0.00221   -0.00817
 35 Pd    0.00135   -0.00322   -0.01429
 36 Pd    0.01606    0.00792    0.00464
 37 Pd    0.02823   -0.01508    0.00728
 38 Pd   -0.01546    0.00487    0.00127
 39 Pd    0.00720    0.00766   -0.01598
 40 Pd    0.00905   -0.00780    0.00703
 41 Pd   -0.00223    0.00183   -0.00296
 42 Pd   -0.00542   -0.00008    0.01450
 43 Pd    0.00214    0.00633   -0.00726
 44 Pd   -0.00343   -0.01062   -0.02460
 45 Pd   -0.00371    0.00366   -0.01129
 46 Pd   -0.01622    0.00418    0.00350
 47 Au    0.00455    0.00422    0.00208
 48 Pd    0.00582    0.00210   -0.00280
 49 Pd   -0.00530   -0.00144   -0.01272
 50 Pd   -0.00116    0.00361   -0.00629
 51 Pd   -0.00691   -0.01082    0.00582
 52 Pd    0.01258   -0.00056    0.00051
 53 Pd    0.00289   -0.00702    0.00836
 54 Au   -0.00041    0.00587    0.01179
 55 Pd    0.01097    0.00411    0.00919
 56 Au   -0.00341   -0.00823   -0.00170
 57 Pd    0.01079   -0.01416    0.00600
 58 Pd    0.00662   -0.00263   -0.01507
 59 Pd   -0.02359   -0.00787   -0.00528
 60 Pd    0.00698   -0.00384   -0.01188
 61 Au   -0.00572    0.00082    0.00650
 62 Pd   -0.01509    0.01172    0.00720

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.776    66.776   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    293.208   293.208   1.2% |
Hamiltonian:                                39.275     0.174   0.0% |
 Atomic:                                    11.933    10.629   0.0% |
  XC Correction:                             1.305     1.305   0.0% |
 Calculate atomic Hamiltonians:             20.318    20.318   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 6.751     6.751   0.0% |
LCAO initialization:                       274.729     0.416   0.0% |
 LCAO eigensolver:                          10.657     0.004   0.0% |
  Calculate projections:                     0.131     0.131   0.0% |
  DenseAtomicCorrection:                     0.097     0.097   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           1.386     1.386   0.0% |
  Potential matrix:                          8.942     8.942   0.0% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             261.229   261.229   1.0% |
 Set positions (LCAO WFS):                   2.428     0.547   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.417     1.417   0.0% |
  ST tci:                                    0.372     0.372   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                1.024     1.024   0.0% |
Redistribute:                                0.089     0.089   0.0% |
SCF-cycle:                               24281.752  1222.049   4.9% |-|
 Davidson:                               20513.635  3938.895  15.7% |-----|
  Apply H:                                1855.279  1818.922   7.3% |--|
   HMM T:                                   36.356    36.356   0.1% |
  Subspace diag:                          3469.059     0.054   0.0% |
   calc_h_matrix:                         2499.167   678.495   2.7% ||
    Apply H:                              1820.672  1778.371   7.1% |--|
     HMM T:                                 42.300    42.300   0.2% |
   diagonalize:                             62.260    62.260   0.2% |
   rotate_psi:                             907.578   907.578   3.6% ||
  calc. matrices:                         7390.344  3749.493  15.0% |-----|
   Apply H:                               3640.851  3566.764  14.2% |-----|
    HMM T:                                  74.087    74.087   0.3% |
  diagonalize:                            2431.330  2431.330   9.7% |---|
  rotate_psi:                             1428.729  1428.729   5.7% |-|
 Density:                                 1597.327     0.011   0.0% |
  Atomic density matrices:                   4.035     4.035   0.0% |
  Mix:                                     618.510   618.510   2.5% ||
  Multipole moments:                         0.166     0.166   0.0% |
  Pseudo density:                          974.604   974.594   3.9% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              875.751     3.780   0.0% |
  Atomic:                                  221.626   190.692   0.8% |
   XC Correction:                           30.934    30.934   0.1% |
  Calculate atomic Hamiltonians:           494.990   494.990   2.0% ||
  Communicate:                               0.145     0.145   0.0% |
  Poisson:                                   1.955     1.955   0.0% |
  XC 3D grid:                              153.256   153.256   0.6% |
 Orthonormalize:                            72.990     0.004   0.0% |
  calc_s_matrix:                            13.322    13.322   0.1% |
  inverse-cholesky:                          1.099     1.099   0.0% |
  projections:                              39.795    39.795   0.2% |
  rotate_psi_s:                             18.770    18.770   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      95.002    95.002   0.4% |
-------------------------------------------------------------------
Total:                                             25051.858 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:50:56 2023
