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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 12:22:54 2023
Arch:   x86_64
Pid:    87524
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: 252.27 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    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 Au     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 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 Au    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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 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 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:30:26  -236.696151
iter:   2 12:32:49  -219.378437  -1.29  -1.20
iter:   3 12:35:13  -214.719957  -1.41  -1.27
iter:   4 12:37:36  -231.922471  -0.88  -1.31
iter:   5 12:39:56  -200.349814  -0.87  -1.34
iter:   6 12:42:19  -189.030250  -1.82  -1.73
iter:   7 12:44:41  -185.103723  -1.99  -1.80
iter:   8 12:47:04  -184.554132  -2.41  -1.84
iter:   9 12:49:26  -183.522760  -2.21  -1.92
iter:  10 12:51:45  -182.714045  -2.56  -2.03
iter:  11 12:54:10  -182.444621  -3.06  -2.12
iter:  12 12:56:34  -182.229888  -3.01  -2.18
iter:  13 12:58:56  -182.090670c -2.95  -2.26
iter:  14 13:01:20  -182.056252c -3.33  -2.35
iter:  15 13:03:44  -182.064170c -3.62  -2.43
iter:  16 13:06:08  -182.147340c -3.50  -2.47
iter:  17 13:08:32  -182.026314c -3.75  -2.45
iter:  18 13:10:55  -181.959943c -3.83  -2.57
iter:  19 13:13:16  -181.948462c -4.29  -2.75
iter:  20 13:15:41  -181.940237c -4.47  -2.85
iter:  21 13:18:04  -181.934424c -4.48  -2.94
iter:  22 13:20:25  -181.942830c -4.46  -3.03
iter:  23 13:22:47  -181.928874c -4.68  -3.02
iter:  24 13:25:07  -181.920465c -4.97  -3.17
iter:  25 13:27:28  -181.919422c -5.28  -3.33
iter:  26 13:29:49  -181.918784c -5.52  -3.40
iter:  27 13:32:10  -181.918436c -5.72  -3.44
iter:  28 13:34:32  -181.918787c -5.84  -3.46
iter:  29 13:36:53  -181.919085c -5.89  -3.46
iter:  30 13:39:15  -181.918195c -5.99  -3.48
iter:  31 13:41:37  -181.918360c -5.95  -3.53
iter:  32 13:43:59  -181.918423c -6.19  -3.58
iter:  33 13:46:21  -181.918414c -6.39  -3.62
iter:  34 13:48:43  -181.918660c -6.47  -3.68
iter:  35 13:51:05  -181.919072c -6.20  -3.71
iter:  36 13:53:26  -181.918435c -6.37  -3.71
iter:  37 13:55:47  -181.918428c -6.44  -3.86
iter:  38 13:58:08  -181.918389c -6.71  -4.00c
iter:  39 14:00:29  -181.918310c -6.92  -4.05c
iter:  40 14:02:49  -181.918276c -7.16  -4.14c
iter:  41 14:05:11  -181.918338c -6.98  -4.17c
iter:  42 14:07:32  -181.918150c -7.17  -4.14c
iter:  43 14:09:53  -181.918117c -7.42c -4.26c

Converged after 43 iterations.

Dipole moment: (-28.277837, 1.215461, 0.052160) |e|*Ang

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

Kinetic:       -321.444530
Potential:      +51.454660
External:        +0.000000
XC:             +94.225070
Entropy (-ST):   -3.520765
Local:           -4.392933
--------------------------
Free energy:   -183.678499
Extrapolated:  -181.918117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51216    1.47030
  0   470     -0.49964    1.42011
  0   471     -0.48619    1.36323
  0   472     -0.46038    1.24635

  1   469     -0.44922    1.19329
  1   470     -0.44028    1.14989
  1   471     -0.41542    1.02674
  1   472     -0.40060    0.95265


Fermi level: -0.41007

No gap

Forces in eV/Ang:
  0 Pd   -0.20586   -0.11645    0.08540
  1 Au   -0.12818    0.18520   -0.45825
  2 Au   -0.11985   -0.06607   -0.62059
  3 Pd    0.13608    0.09990   -0.09571
  4 Pd   -0.08793    0.04905    0.22522
  5 Au    0.18840    0.11877    0.22864
  6 Pd   -0.01508    0.22159    0.19464
  7 Pd   -0.29211    0.01264    0.21252
  8 Pd   -0.11295    0.17101   -0.09213
  9 Pd    0.08408    0.22746    0.03517
 10 Pd   -0.03667    0.27117   -0.25042
 11 Pd   -0.14624    0.26363    0.14957
 12 Pd    0.03718   -0.02418   -0.22083
 13 Au    0.21539    0.30104    0.28095
 14 Au   -0.20281    0.27671    0.28137
 15 Pd   -0.07192    0.11799    0.07866
 16 Pd   -0.06369    0.09955    0.09638
 17 Au   -0.02217    0.01265   -0.43377
 18 Pd   -0.13521   -0.00575    0.03838
 19 Pd   -0.14102   -0.25933    0.19940
 20 Pd   -0.01329    0.16804    0.22343
 21 Pd   -0.10359   -0.02491   -0.10678
 22 Pd   -0.10241    0.06992    0.22494
 23 Pd   -0.07943   -0.29263    0.14711
 24 Au   -0.04594   -0.01972    0.02300
 25 Pd   -0.08293   -0.22636   -0.11771
 26 Pd   -0.15935   -0.02905   -0.25918
 27 Au   -0.12925    0.08686    0.67892
 28 Au   -0.30257   -0.21001    0.47320
 29 Pd   -0.21836    0.00356    0.08561
 30 Pd   -0.09198   -0.03659   -0.11831
 31 Pd    0.30153    0.08398   -0.07064
 32 Pd    0.00488   -0.13279   -0.04942
 33 Pd   -0.00464   -0.03356    0.12553
 34 Pd   -0.04861   -0.04644   -0.02877
 35 Pd    0.06912    0.06332    0.24919
 36 Pd    0.05968   -0.14609    0.03519
 37 Au    0.03342   -0.01950   -0.02090
 38 Pd    0.09542   -0.07519   -0.11481
 39 Pd    0.23424    0.05506   -0.08638
 40 Pd    0.05578    0.03599    0.08957
 41 Pd   -0.08366    0.14105   -0.03630
 42 Pd   -0.00513    0.00334   -0.10967
 43 Pd   -0.03837   -0.00820   -0.22774
 44 Pd   -0.10904    0.05558   -0.10908
 45 Pd    0.00595   -0.21346   -0.06115
 46 Pd    0.09314    0.01940   -0.11198
 47 Pd    0.06088   -0.02125   -0.06094
 48 Au    0.09654   -0.20449   -0.45184
 49 Pd    0.03828    0.01861    0.05473
 50 Pd    0.14366   -0.01051    0.11339
 51 Pd    0.09210   -0.03825   -0.09762
 52 Pd    0.02472   -0.01585    0.07823
 53 Pd    0.15131   -0.13540    0.08333
 54 Pd    0.08655    0.01908    0.19834
 55 Pd   -0.07672   -0.33725   -0.39794
 56 Au    0.19819    0.06876   -0.46209
 57 Pd    0.23645   -0.25327   -0.18549
 58 Pd    0.04015   -0.00543   -0.08820
 59 Pd   -0.08489    0.00394   -0.00216
 60 Pd    0.07995    0.02358   -0.20779
 61 Pd    0.36254   -0.00252    0.11173
 62 Au    0.32432   -0.32991    0.64232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681686   -0.011645   10.008540    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.108218    2.475892    9.954175    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527816   -0.006607    9.937941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972173    2.467362    9.990429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368537    3.281401   12.339355    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.977405    0.831001   12.339697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538293    3.298656   12.336297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.091825    0.820388   12.338085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528505    1.655349   14.624452    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966973    4.118366   14.637183    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373662    1.665365   14.608623    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781470    4.121983   14.648623    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218576    4.912326   16.928415    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.817633    2.487476   16.978593    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.938284    2.485043   16.978635    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.532609    4.926543   10.007866    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952196    7.382071   10.009638    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375113    4.916009    9.956623    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.782572    7.371541   10.003838    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.200757    8.165307   12.336773    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794764    5.750672   12.339176    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366971    8.188749   12.306155    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948324    5.740860   12.339326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369386    6.523729   14.648376    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.791500    9.008392   14.635965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.206565    6.530356   14.621895    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.617687    9.007459   14.607747    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.364405    0.008686   17.018390    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.603365    7.351115   16.997818    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517964    0.000356   16.959059    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.786895    7.368457   16.938667    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.407483    0.008398    9.992936    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796582    2.444093    9.995058    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864279   -0.003356   10.012553    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.278646    2.452728    9.997123    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709184    3.282828   12.341752    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289476    0.804515   12.320351    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.218200    3.274546   12.314743    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.805636    0.811605   12.305352    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.238283    1.643754   14.625027    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.639201    4.099219   14.642622    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693906    1.652353   14.630035    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120523    4.095954   14.622699    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535964    4.913924   16.927724    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.110132    2.462930   16.939590    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702867    4.893398   16.944383    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.292821    2.459312   16.939299    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220946    4.912619    9.993906    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.643277    7.351667    9.954816    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706099    4.916605   10.005473    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.135402    7.371065   10.011339    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549010    8.187415   12.307071    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123508    5.732283   12.324655    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.067518    8.177700   12.325166    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.642278    5.735777   12.336666    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.044715    6.519267   14.593871    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.490971    9.017240   14.587456    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.563446    6.527666   14.615116    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962580    9.009822   14.624846    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.693782    0.000394   16.950282    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.966560    7.374474   16.929719    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.900996   -0.000252   16.961671    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.153468    7.339125   17.014730    ( 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 14:13:18  -190.421999  -1.46
iter:   2 14:15:42  -185.624348  -1.79  -1.88
iter:   3 14:18:02  -189.193620  -2.14  -2.08
iter:   4 14:20:24  -182.936072  -2.64  -1.90
iter:   5 14:22:45  -182.448082  -3.14  -2.38
iter:   6 14:25:05  -182.319453  -3.34  -2.56
iter:   7 14:27:24  -182.273896c -3.58  -2.72
iter:   8 14:29:43  -182.255561c -3.86  -2.82
iter:   9 14:32:03  -182.255189c -4.21  -2.93
iter:  10 14:34:23  -182.256944c -4.58  -2.99
iter:  11 14:36:44  -182.241326c -4.83  -2.97
iter:  12 14:39:05  -182.237903c -4.84  -3.12
iter:  13 14:41:28  -182.236384c -5.06  -3.22
iter:  14 14:43:49  -182.236271c -5.24  -3.29
iter:  15 14:46:09  -182.237539c -5.33  -3.35
iter:  16 14:48:30  -182.239145c -5.33  -3.34
iter:  17 14:50:51  -182.236122c -5.49  -3.32
iter:  18 14:53:13  -182.235448c -5.60  -3.48
iter:  19 14:55:34  -182.234898c -5.64  -3.58
iter:  20 14:57:55  -182.234911c -5.97  -3.71
iter:  21 15:00:16  -182.234820c -6.13  -3.76
iter:  22 15:02:38  -182.235247c -5.92  -3.78
iter:  23 15:04:59  -182.234777c -6.09  -3.71
iter:  24 15:07:22  -182.234543c -6.47  -3.93
iter:  25 15:09:44  -182.234479c -6.62  -4.01c
iter:  26 15:12:08  -182.234556c -6.98  -4.08c
iter:  27 15:14:29  -182.234532c -6.98  -4.12c
iter:  28 15:16:51  -182.234549c -6.94  -4.14c
iter:  29 15:19:14  -182.234609c -7.15  -4.12c
iter:  30 15:21:35  -182.234544c -7.37  -4.25c
iter:  31 15:23:56  -182.234561c -7.41c -4.32c

Converged after 31 iterations.

Dipole moment: (-27.698520, 1.356607, 0.049486) |e|*Ang

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

Kinetic:       -330.589180
Potential:      +58.447289
External:        +0.000000
XC:             +96.047893
Entropy (-ST):   -3.525733
Local:           -4.377696
--------------------------
Free energy:   -183.997427
Extrapolated:  -182.234561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51539    1.45975
  0   470     -0.50126    1.40224
  0   471     -0.48995    1.35383
  0   472     -0.46354    1.23335

  1   469     -0.45469    1.19110
  1   470     -0.44395    1.13888
  1   471     -0.42240    1.03201
  1   472     -0.40466    0.94338


Fermi level: -0.41599

No gap

Forces in eV/Ang:
  0 Pd   -0.07065    0.00026    0.04851
  1 Au   -0.01128    0.00698   -0.14834
  2 Au    0.00656    0.00763   -0.13665
  3 Pd    0.00527    0.00919    0.03723
  4 Pd    0.01945    0.18744   -0.02812
  5 Au   -0.14179   -0.06841   -0.23687
  6 Pd   -0.02666    0.03366   -0.04062
  7 Pd    0.01137    0.02771   -0.10826
  8 Pd   -0.03391    0.11096    0.04093
  9 Pd    0.03851    0.01900    0.12082
 10 Pd    0.07692    0.09797    0.24725
 11 Pd   -0.03996    0.03821    0.10296
 12 Pd    0.03537   -0.00359   -0.11948
 13 Au    0.02066    0.00819    0.06517
 14 Au   -0.02553    0.06510    0.08507
 15 Pd   -0.00280    0.06622    0.09618
 16 Pd   -0.03447   -0.00741    0.04346
 17 Au    0.00261    0.01767   -0.11169
 18 Pd   -0.03280   -0.02061    0.04891
 19 Pd    0.00427    0.00353   -0.14894
 20 Pd   -0.10055   -0.02717   -0.02173
 21 Pd   -0.04237   -0.06958    0.03108
 22 Pd    0.06108    0.01662   -0.05125
 23 Pd   -0.00503   -0.05418    0.10802
 24 Au   -0.08903   -0.04414    0.03402
 25 Pd   -0.00996   -0.05201    0.06246
 26 Pd    0.05682   -0.06879    0.14736
 27 Au    0.03843   -0.02573    0.13875
 28 Au    0.03891   -0.03113    0.11887
 29 Pd   -0.08172    0.03366   -0.00125
 30 Pd   -0.09137   -0.04799   -0.10106
 31 Pd    0.05322   -0.01514    0.00367
 32 Pd    0.00152   -0.01910    0.00541
 33 Pd    0.02119   -0.00843    0.04327
 34 Pd   -0.00963   -0.03507    0.03530
 35 Pd    0.03618    0.00858    0.02083
 36 Pd    0.00394   -0.02968    0.01669
 37 Au   -0.03018    0.04083    0.00893
 38 Pd    0.09454    0.03487   -0.09844
 39 Pd    0.02194    0.08099    0.01762
 40 Pd   -0.03947   -0.03158    0.02106
 41 Pd   -0.03244    0.03827    0.02062
 42 Pd    0.02266    0.00402   -0.01701
 43 Pd   -0.02345   -0.02909   -0.16046
 44 Pd   -0.07271    0.00530   -0.08749
 45 Pd    0.01404   -0.04894   -0.06066
 46 Pd    0.06665   -0.00641   -0.04901
 47 Pd    0.00527   -0.01404    0.04292
 48 Au    0.03035    0.00789   -0.16500
 49 Pd    0.00769   -0.00153    0.09404
 50 Pd    0.05807   -0.00293    0.07196
 51 Pd    0.09018   -0.06661   -0.06535
 52 Pd    0.03537   -0.00104   -0.01625
 53 Pd   -0.03279   -0.06786   -0.14355
 54 Pd   -0.00181   -0.00767   -0.06504
 55 Pd    0.04960    0.00447    0.12223
 56 Au   -0.04900   -0.05590    0.27888
 57 Pd   -0.03401    0.01153    0.00185
 58 Pd    0.06314   -0.05193   -0.06569
 59 Pd   -0.02247    0.02074   -0.02794
 60 Pd    0.07118   -0.00127   -0.16123
 61 Pd    0.03883   -0.01041   -0.03053
 62 Au   -0.01958    0.00603    0.12115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.670521   -0.013553   10.015276    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.104851    2.479736    9.930301    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526542   -0.006870    9.912648    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975013    2.470030    9.992918    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369206    3.302756   12.340018    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.965000    0.825479   12.317542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535120    3.306029   12.335081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.088215    0.823634   12.329755    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522911    1.670351   14.627405    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972590    4.124230   14.651007    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381482    1.680610   14.631554    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774660    4.130553   14.662392    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223070    4.911531   16.911651    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.823478    2.493379   16.990406    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.932115    2.496777   16.992635    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.531106    4.935762   10.019713    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947360    7.382914   10.016003    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375030    4.918155    9.937171    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.776730    7.369187   10.009836    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.198879    8.161382   12.323767    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783525    5.750488   12.340510    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.360605    8.180710   12.307785    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953314    5.743844   12.337450    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367514    6.512926   14.662659    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.780980    9.003227   14.640076    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.204095    6.520892   14.626782    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621264    8.999437   14.619586    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.366467    0.007311   17.044883    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.602599    7.344213   17.018712    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.505379    0.004104   16.960345    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.775353    7.362589   16.925625    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.418328    0.008136    9.992164    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796829    2.439792    9.994829    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866524   -0.004837   10.019382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276783    2.448113   10.000513    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714298    3.284821   12.348178    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290899    0.798833   12.322765    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.215448    3.278696   12.315374    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.817582    0.814176   12.292655    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.244582    1.653545   14.625521    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635804    4.096357   14.646419    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.688960    1.658892   14.631692    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122921    4.096450   14.619011    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532756    4.910601   16.906354    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.100351    2.464435   16.928189    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704505    4.884485   16.936719    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.301673    2.458932   16.932066    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222536    4.910727    9.997596    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.648208    7.349131    9.929223    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707578    4.916747   10.016688    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.144154    7.370569   10.021110    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.560424    8.179480   12.298287    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127795    5.731906   12.324175    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.066441    8.168013   12.310820    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.643519    5.735253   12.332837    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048875    6.514149   14.600648    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.488897    9.012258   14.610333    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.563650    6.524718   14.612234    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970167    9.004041   14.616181    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.689908    0.002733   16.947184    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.975690    7.374727   16.908596    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.911279   -0.001436   16.960182    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.156715    7.334300   17.038686    ( 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 15:27:25  -184.170516  -2.12
iter:   2 15:29:46  -183.291190  -2.39  -2.23
iter:   3 15:32:08  -184.379644  -2.71  -2.34
iter:   4 15:34:29  -182.382433  -3.27  -2.15
iter:   5 15:36:49  -182.320442  -4.00  -2.82
iter:   6 15:39:11  -182.306478c -4.23  -3.02
iter:   7 15:41:33  -182.300834c -4.53  -3.12
iter:   8 15:43:55  -182.296349c -4.52  -3.21
iter:   9 15:46:17  -182.296283c -5.00  -3.36
iter:  10 15:48:40  -182.297074c -5.35  -3.41
iter:  11 15:51:01  -182.295036c -5.54  -3.42
iter:  12 15:53:21  -182.294846c -5.54  -3.58
iter:  13 15:55:40  -182.295042c -5.71  -3.72
iter:  14 15:58:03  -182.295073c -6.13  -3.84
iter:  15 16:00:22  -182.294811c -6.34  -3.90
iter:  16 16:02:41  -182.295238c -6.20  -3.94
iter:  17 16:05:01  -182.294686c -6.38  -3.84
iter:  18 16:07:22  -182.294468c -6.62  -4.10c
iter:  19 16:09:42  -182.294447c -6.93  -4.23c
iter:  20 16:12:01  -182.294425c -6.95  -4.28c
iter:  21 16:14:22  -182.294327c -7.07  -4.35c
iter:  22 16:16:42  -182.294405c -7.07  -4.37c
iter:  23 16:19:00  -182.294353c -7.40c -4.32c

Converged after 23 iterations.

Dipole moment: (-27.212768, 0.854438, 0.050678) |e|*Ang

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

Kinetic:       -331.995397
Potential:      +59.506132
External:        +0.000000
XC:             +96.396436
Entropy (-ST):   -3.521151
Local:           -4.440948
--------------------------
Free energy:   -184.054929
Extrapolated:  -182.294353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51630    1.44865
  0   470     -0.50209    1.39013
  0   471     -0.49314    1.35154
  0   472     -0.46519    1.22364

  1   469     -0.45809    1.18967
  1   470     -0.44727    1.13700
  1   471     -0.42710    1.03702
  1   472     -0.40598    0.93153


Fermi level: -0.41970

No gap

Forces in eV/Ang:
  0 Pd    0.00867    0.01636    0.01306
  1 Au    0.01460   -0.01989   -0.06318
  2 Au   -0.00749    0.00248   -0.08525
  3 Pd   -0.02433    0.01411    0.02851
  4 Pd   -0.01782    0.02601   -0.00364
  5 Au   -0.00657   -0.01581    0.01553
  6 Pd    0.01634   -0.03291   -0.06541
  7 Pd    0.05161    0.00288   -0.09961
  8 Pd    0.05739   -0.02333   -0.02647
  9 Pd    0.01847   -0.03851    0.04295
 10 Pd    0.00023   -0.04173    0.07882
 11 Pd   -0.00858   -0.03086    0.04274
 12 Pd    0.02879   -0.00245    0.00006
 13 Au    0.00175   -0.04919    0.06393
 14 Au    0.01631   -0.03713    0.07378
 15 Pd    0.01733    0.00386    0.03528
 16 Pd    0.01382   -0.03215   -0.04547
 17 Au    0.00410    0.00043   -0.07343
 18 Pd    0.00507   -0.00311    0.01597
 19 Pd    0.01839    0.03391   -0.08777
 20 Pd   -0.03284   -0.02188   -0.03214
 21 Pd    0.05063   -0.03773    0.05570
 22 Pd    0.05632   -0.03092   -0.03421
 23 Pd    0.00458   -0.02603    0.01576
 24 Au    0.05993    0.02089   -0.08760
 25 Pd    0.04550    0.05400   -0.01243
 26 Pd    0.03166    0.01000    0.07735
 27 Au    0.00464    0.00027    0.06534
 28 Au    0.04005    0.02353    0.05855
 29 Pd   -0.00830    0.01597   -0.02316
 30 Pd   -0.01250   -0.04135   -0.01410
 31 Pd   -0.01139   -0.03353   -0.02346
 32 Pd   -0.00239    0.03322   -0.00486
 33 Pd    0.01992   -0.00317   -0.03677
 34 Pd    0.00624   -0.00555    0.04396
 35 Pd    0.00257   -0.02094   -0.04425
 36 Pd    0.00816    0.03515    0.04494
 37 Au   -0.01286    0.04135    0.02983
 38 Pd   -0.04935   -0.00689    0.11323
 39 Pd   -0.06427   -0.00335    0.01162
 40 Pd   -0.01803    0.00525   -0.06843
 41 Pd    0.01066   -0.03094   -0.04940
 42 Pd   -0.00178    0.02703   -0.04284
 43 Pd   -0.03419    0.00904   -0.05439
 44 Pd   -0.01904   -0.00933   -0.01555
 45 Pd    0.01494    0.01579   -0.01132
 46 Pd    0.00363   -0.01360    0.02607
 47 Pd   -0.00615   -0.00587    0.03388
 48 Au   -0.00258    0.03226   -0.10483
 49 Pd   -0.00231   -0.01208    0.05102
 50 Pd    0.00418   -0.00301   -0.00727
 51 Pd   -0.04136   -0.00348    0.10395
 52 Pd    0.00492    0.01607    0.03342
 53 Pd   -0.02000    0.02203   -0.00776
 54 Pd   -0.02983    0.01725   -0.04041
 55 Pd    0.02907    0.05825    0.12332
 56 Au   -0.04930   -0.00187    0.09369
 57 Pd   -0.08374    0.07428   -0.00068
 58 Pd   -0.04395   -0.00997   -0.05781
 59 Pd   -0.00844    0.01453    0.00313
 60 Pd   -0.00388   -0.00905   -0.06981
 61 Pd   -0.01947   -0.00397   -0.03559
 62 Au   -0.02882    0.02338    0.06315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.667470   -0.012660   10.019142    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.105067    2.479283    9.913830    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.524718   -0.006954    9.892351    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973512    2.472950    9.996606    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366829    3.312112   12.340823    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.961617    0.822581   12.314283    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536132    3.305165   12.327761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.092058    0.824951   12.316397    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527739    1.672544   14.624604    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976789    4.122294   14.660230    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383528    1.681120   14.646316    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771028    4.130469   14.672113    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227979    4.910899   16.905921    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.826341    2.490511   17.002754    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.931400    2.496885   17.006787    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.532439    4.939367   10.027662    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947373    7.379739   10.012752    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375397    4.918868    9.920817    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775070    7.368124   10.013626    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.199910    8.163155   12.310465    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776348    5.748586   12.338055    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364445    8.173785   12.314463    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961029    5.741277   12.333853    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367168    6.505380   14.669257    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.785049    9.004208   14.630762    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208505    6.523694   14.626098    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625338    8.998260   14.631022    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.366997    0.007367   17.063386    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.605795    7.344131   17.033860    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.499823    0.007099   16.958313    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.770177    7.355782   16.919713    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.421411    0.004411    9.988784    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796633    2.441972    9.993945    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869536   -0.005793   10.017448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276785    2.445931   10.006634    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.716367    3.283150   12.345809    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292564    0.800797   12.329032    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.213282    3.284758   12.319053    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.815421    0.813711   12.302224    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.239691    1.656143   14.626656    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632937    4.096359   14.639644    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.688467    1.657653   14.626022    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123354    4.099867   14.612292    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.527549    4.910721   16.892729    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.094798    2.463991   16.922604    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706795    4.882890   16.932916    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305029    2.457276   16.932660    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222526    4.909388   10.002433    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.649732    7.351353    9.907273    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707895    4.915415   10.026248    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.147787    7.370018   10.023503    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.559063    8.176656   12.307914    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129706    5.733664   12.328442    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.064437    8.167320   12.306255    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640673    5.737278   12.327819    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053188    6.518160   14.615561    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.483297    9.010959   14.625880    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554711    6.531666   14.610473    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967178    9.001192   14.606360    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.687404    0.005161   16.946684    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.978156    7.373816   16.893272    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.913516   -0.002259   16.955995    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.155671    7.334218   17.056043    ( 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 16:22:27  -182.491557  -2.71
iter:   2 16:24:46  -182.506858  -3.28  -2.70
iter:   3 16:27:03  -182.545728c -3.58  -2.70
iter:   4 16:29:20  -182.333943c -4.11  -2.62
iter:   5 16:31:39  -182.328071c -4.72  -3.20
iter:   6 16:33:56  -182.325065c -4.84  -3.32
iter:   7 16:36:15  -182.323691c -5.06  -3.44
iter:   8 16:38:32  -182.323475c -5.39  -3.56
iter:   9 16:40:49  -182.323794c -5.69  -3.65
iter:  10 16:43:07  -182.324832c -5.57  -3.64
iter:  11 16:45:24  -182.322934c -5.85  -3.61
iter:  12 16:47:41  -182.322959c -6.24  -3.90
iter:  13 16:49:58  -182.322800c -6.46  -3.97
iter:  14 16:52:16  -182.322793c -6.70  -4.03c
iter:  15 16:54:32  -182.322705c -6.71  -4.10c
iter:  16 16:56:49  -182.322799c -6.68  -4.11c
iter:  17 16:59:08  -182.322627c -6.88  -4.10c
iter:  18 17:01:25  -182.322636c -6.98  -4.33c
iter:  19 17:03:42  -182.322593c -7.36  -4.43c
iter:  20 17:06:01  -182.322616c -7.42c -4.49c

Converged after 20 iterations.

Dipole moment: (-26.464741, 0.722746, 0.052948) |e|*Ang

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

Kinetic:       -334.037222
Potential:      +61.164381
External:        +0.000000
XC:             +96.759618
Entropy (-ST):   -3.512067
Local:           -4.453360
--------------------------
Free energy:   -184.078650
Extrapolated:  -182.322616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51745    1.44422
  0   470     -0.50351    1.38658
  0   471     -0.49620    1.35507
  0   472     -0.46573    1.21547

  1   469     -0.45982    1.18709
  1   470     -0.44952    1.13696
  1   471     -0.42963    1.03836
  1   472     -0.40697    0.92522


Fermi level: -0.42195

No gap

Forces in eV/Ang:
  0 Pd    0.02391   -0.00307    0.00450
  1 Au    0.01172   -0.00941   -0.03658
  2 Au    0.00708    0.00586   -0.05238
  3 Pd   -0.00963   -0.00584    0.00290
  4 Pd   -0.00729   -0.06258    0.00669
  5 Au    0.04218   -0.00745    0.04484
  6 Pd    0.01201   -0.03417   -0.02586
  7 Pd    0.05049   -0.00381   -0.07350
  8 Pd    0.05566   -0.02718   -0.02276
  9 Pd   -0.02169   -0.03940   -0.00687
 10 Pd   -0.03417   -0.05813    0.02255
 11 Pd    0.01681   -0.03971    0.01488
 12 Pd    0.03057   -0.00603    0.02820
 13 Au    0.00692   -0.04185    0.05039
 14 Au    0.00141   -0.04555    0.04316
 15 Pd    0.01003   -0.02096   -0.00641
 16 Pd    0.02272   -0.00424   -0.01758
 17 Au    0.00832   -0.01220   -0.04679
 18 Pd    0.01297    0.00723   -0.01784
 19 Pd    0.05139    0.02372   -0.04830
 20 Pd    0.02028   -0.00850   -0.00961
 21 Pd    0.02366    0.00022    0.00429
 22 Pd    0.00561   -0.01870    0.00080
 23 Pd    0.01219    0.00057   -0.04250
 24 Au    0.04425    0.02190   -0.04278
 25 Pd    0.04898    0.06410   -0.03742
 26 Pd    0.01083    0.02240    0.02403
 27 Au   -0.01069    0.00629    0.05095
 28 Au   -0.00268    0.03315    0.03019
 29 Pd    0.01094   -0.01012   -0.02673
 30 Pd    0.03840   -0.00174   -0.00880
 31 Pd   -0.01885    0.00062   -0.00497
 32 Pd   -0.00587    0.01347    0.02839
 33 Pd   -0.00011    0.00003    0.01094
 34 Pd    0.00352    0.00276    0.03636
 35 Pd    0.00572   -0.01529   -0.04963
 36 Pd   -0.02134    0.01915    0.00735
 37 Au   -0.03251   -0.00959    0.01703
 38 Pd   -0.05815    0.00130    0.07801
 39 Pd   -0.05575   -0.01256    0.02602
 40 Pd    0.01410    0.01540   -0.04794
 41 Pd    0.02956   -0.03435   -0.04331
 42 Pd   -0.00652   -0.01042   -0.05098
 43 Pd   -0.02344    0.00771   -0.00229
 44 Pd    0.01961   -0.00884   -0.01754
 45 Pd   -0.00387    0.01955    0.00336
 46 Pd   -0.02468   -0.00273    0.01166
 47 Pd   -0.00524    0.01086    0.00338
 48 Au   -0.00589    0.01006   -0.04990
 49 Pd   -0.00145   -0.00034    0.01628
 50 Pd   -0.00963    0.00003   -0.00982
 51 Pd   -0.04379    0.03195    0.04104
 52 Pd   -0.02051    0.01792    0.03298
 53 Pd   -0.02835    0.02271    0.04125
 54 Pd   -0.00329    0.06183   -0.00450
 55 Pd   -0.02502    0.04812    0.04536
 56 Au   -0.05185    0.02120    0.02840
 57 Pd   -0.03594    0.02610   -0.00411
 58 Pd   -0.01668    0.02185   -0.00890
 59 Pd    0.00909   -0.01517   -0.03857
 60 Pd   -0.04622   -0.00101   -0.01106
 61 Pd   -0.02556   -0.00709   -0.01086
 62 Au   -0.00268    0.02816    0.05485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.667647   -0.013170   10.022962    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.106355    2.478352    9.895895    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.524898   -0.006058    9.870051    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971912    2.473754    9.999214    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364878    3.310669   12.342266    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.964116    0.818841   12.314986    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537773    3.300835   12.320175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.101168    0.825614   12.296944    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537530    1.672393   14.620496    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976229    4.116323   14.666057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380638    1.675249   14.661457    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770787    4.125810   14.681602    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235972    4.909490   16.904415    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.829865    2.483730   17.018561    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.930027    2.492079   17.022661    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.534308    4.939496   10.032561    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949989    7.377890   10.009983    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.376894    4.917665    9.902279    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775227    7.368324   10.013637    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208333    8.166975   12.294058    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.774124    5.746288   12.335672    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368445    8.169148   12.318326    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966304    5.737838   12.331951    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368621    6.500061   14.668260    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.791497    9.006986   14.620942    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217746    6.533201   14.620932    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629682    8.999582   14.642484    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.366026    0.008044   17.084967    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.606659    7.348011   17.049517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.496547    0.007541   16.953387    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.771689    7.351383   16.912919    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.421941    0.002882    9.986457    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795653    2.444132    9.998176    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871271   -0.006502   10.019945    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276955    2.444447   10.015845    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.719287    3.280407   12.338117    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290069    0.803481   12.333325    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.206456    3.286646   12.323482    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.807793    0.814370   12.315944    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229953    1.657395   14.631514    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633242    4.098181   14.629909    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691975    1.652994   14.617069    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123029    4.099682   14.600468    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520893    4.911260   16.881980    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.093520    2.462689   16.914896    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707477    4.883477   16.930172    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.304381    2.456056   16.933189    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222003    4.910182   10.005846    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.650482    7.353426    9.884534    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708108    4.914839   10.035361    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.149648    7.369690   10.025080    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.553976    8.178885   12.316541    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128128    5.737217   12.335391    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058673    8.168565   12.307732    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639214    5.748027   12.324039    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051887    6.526629   14.630820    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471988    9.012684   14.642402    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545130    6.538209   14.608525    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964978    9.002248   14.598949    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.687013    0.004224   16.939493    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.973714    7.373325   16.880450    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.912444   -0.004020   16.952112    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.155375    7.337836   17.077225    ( 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 17:09:24  -182.559095  -2.60
iter:   2 17:11:47  -182.758155  -3.15  -2.65
iter:   3 17:14:12  -182.563164c -3.43  -2.50
iter:   4 17:16:34  -182.357075c -4.09  -2.63
iter:   5 17:18:56  -182.349017c -4.64  -3.13
iter:   6 17:21:18  -182.345500c -4.75  -3.26
iter:   7 17:23:41  -182.344020c -4.94  -3.37
iter:   8 17:26:04  -182.344014c -5.40  -3.50
iter:   9 17:28:25  -182.345761c -5.46  -3.57
iter:  10 17:30:46  -182.344372c -5.53  -3.47
iter:  11 17:33:07  -182.342907c -5.66  -3.59
iter:  12 17:35:27  -182.342778c -6.11  -3.83
iter:  13 17:37:50  -182.342585c -6.42  -3.89
iter:  14 17:40:12  -182.342588c -6.57  -3.93
iter:  15 17:42:34  -182.342582c -6.46  -4.01c
iter:  16 17:44:53  -182.342552c -6.44  -3.94
iter:  17 17:47:16  -182.342335c -6.73  -4.02c
iter:  18 17:49:36  -182.342307c -7.02  -4.26c
iter:  19 17:51:57  -182.342277c -7.25  -4.35c
iter:  20 17:54:18  -182.342318c -7.25  -4.41c
iter:  21 17:56:40  -182.342286c -7.48c -4.49c

Converged after 21 iterations.

Dipole moment: (-25.098670, 1.035240, 0.052091) |e|*Ang

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

Kinetic:       -335.746891
Potential:      +62.523136
External:        +0.000000
XC:             +97.096571
Entropy (-ST):   -3.501882
Local:           -4.464161
--------------------------
Free energy:   -184.093227
Extrapolated:  -182.342286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51927    1.44234
  0   470     -0.50675    1.39063
  0   471     -0.49908    1.35767
  0   472     -0.46696    1.21042

  1   469     -0.46242    1.18861
  1   470     -0.45211    1.13845
  1   471     -0.43211    1.03931
  1   472     -0.40920    0.92495


Fermi level: -0.42424

No gap

Forces in eV/Ang:
  0 Pd    0.01948   -0.01202   -0.01167
  1 Au    0.00232    0.00298   -0.01744
  2 Au    0.02523    0.00613   -0.02181
  3 Pd    0.00560   -0.01867   -0.01687
  4 Pd   -0.00901   -0.06596    0.02307
  5 Au    0.03317    0.00211    0.02848
  6 Pd    0.00357   -0.01580   -0.00212
  7 Pd    0.02673   -0.01608   -0.01648
  8 Pd    0.01377   -0.01991   -0.01289
  9 Pd   -0.02540   -0.01221   -0.03087
 10 Pd   -0.03951   -0.02135    0.01331
 11 Pd    0.02085   -0.01186    0.00405
 12 Pd    0.01976   -0.00097    0.01650
 13 Au   -0.00323   -0.01094    0.03343
 14 Au   -0.01024   -0.01970    0.01327
 15 Pd    0.00369   -0.01988   -0.01917
 16 Pd    0.01300    0.00743    0.02418
 17 Au    0.00258   -0.01007    0.00897
 18 Pd    0.01051    0.00609   -0.03694
 19 Pd    0.02145    0.02496   -0.00798
 20 Pd    0.04169   -0.00032    0.00577
 21 Pd    0.00124    0.02972   -0.02785
 22 Pd   -0.03425   -0.00670    0.01412
 23 Pd    0.01257    0.01297   -0.05695
 24 Au    0.01823    0.00884   -0.03976
 25 Pd    0.00589    0.01872   -0.01789
 26 Pd   -0.02131    0.02821   -0.00997
 27 Au   -0.01788    0.00243    0.05534
 28 Au   -0.01669    0.01600    0.01479
 29 Pd    0.01414   -0.01789   -0.00573
 30 Pd    0.04173    0.01785   -0.01873
 31 Pd   -0.01160    0.01571    0.01384
 32 Pd   -0.00420   -0.01110    0.03767
 33 Pd   -0.02022    0.00331    0.04828
 34 Pd   -0.00012    0.00712    0.01876
 35 Pd   -0.01289   -0.00652   -0.03068
 36 Pd   -0.01907    0.00079   -0.00470
 37 Au    0.00608   -0.00718    0.01263
 38 Pd   -0.02917   -0.01328    0.02763
 39 Pd   -0.00390   -0.00980    0.03048
 40 Pd    0.03459    0.00315   -0.01489
 41 Pd    0.01789   -0.00442   -0.03164
 42 Pd   -0.01935   -0.02678   -0.01885
 43 Pd   -0.01381   -0.00394    0.02168
 44 Pd    0.02186   -0.00326   -0.03139
 45 Pd   -0.00829    0.01414   -0.00116
 46 Pd   -0.00964    0.00008   -0.02289
 47 Pd   -0.00028    0.01298   -0.00649
 48 Au    0.00687   -0.00211   -0.00641
 49 Pd    0.00373    0.01338   -0.01035
 50 Pd   -0.01519    0.00316    0.01047
 51 Pd   -0.02958    0.03346   -0.00521
 52 Pd   -0.01892    0.01378    0.00901
 53 Pd    0.00333    0.01661    0.04228
 54 Pd    0.01098    0.01935    0.00926
 55 Pd   -0.02756    0.00897    0.00389
 56 Au    0.00191    0.00721   -0.01848
 57 Pd    0.00752   -0.00960    0.00443
 58 Pd   -0.00880    0.02769    0.02116
 59 Pd    0.00841   -0.02596   -0.05490
 60 Pd   -0.03588    0.00262    0.01685
 61 Pd   -0.00821   -0.00366    0.02265
 62 Au   -0.00526    0.01022    0.03029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.669606   -0.014595   10.023261    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107155    2.478214    9.885284    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528290   -0.004863    9.857249    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971810    2.471892    9.998667    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362861    3.304282   12.345520    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.967432    0.817009   12.316619    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538750    3.297280   12.315891    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108434    0.823958   12.286065    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542811    1.670477   14.617474    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973604    4.112550   14.665871    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375407    1.671191   14.672120    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772805    4.122879   14.687010    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241891    4.908897   16.904672    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.830684    2.479554   17.029740    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.928257    2.488199   17.031557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.535660    4.937785   10.033297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952313    7.377578   10.012112    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377736    4.916224    9.895459    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.776364    7.368865   10.009558    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213774    8.172193   12.284864    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.777227    5.744853   12.334895    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370332    8.170273   12.317194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965012    5.735503   12.332016    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370735    6.499027   14.661974    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796021    9.008860   14.611097    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221794    6.538705   14.617622    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629216    9.003212   14.647660    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.363838    0.008268   17.101830    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.605944    7.351269   17.058721    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.496331    0.006017   16.950837    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776297    7.351069   16.906913    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.421011    0.003659    9.987215    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794792    2.443659   10.004357    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869658   -0.006422   10.026940    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276993    2.444459   10.022285    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.718741    3.278425   12.331225    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.287127    0.804708   12.335151    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.205000    3.287751   12.327218    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.801856    0.812872   12.324790    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.225802    1.657314   14.637424    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637192    4.098799   14.623992    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695118    1.651028   14.609419    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120476    4.096680   14.593595    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.516125    4.910694   16.878769    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.094740    2.461775   16.907042    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707074    4.885259   16.928220    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.303915    2.455335   16.930100    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.221780    4.911830   10.007192    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.652012    7.354479    9.872988    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708744    4.916244   10.038707    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.148914    7.369929   10.027735    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548732    8.183108   12.319778    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.125721    5.740400   12.339032    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056918    8.170823   12.311968    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639621    5.753624   12.322614    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049123    6.531312   14.639685    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.467752    9.013352   14.649605    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541344    6.540431   14.608584    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962862    9.005423   14.597679    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.687518    0.001037   16.929826    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.968521    7.373326   16.875653    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.911245   -0.005192   16.953079    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.153714    7.340626   17.090154    ( 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 18:00:17  -182.589684  -2.91
iter:   2 18:02:43  -183.593628  -2.98  -2.62
iter:   3 18:05:11  -182.477160  -3.28  -2.27
iter:   4 18:07:40  -182.358436  -4.34  -2.77
iter:   5 18:10:07  -182.354657c -4.85  -3.26
iter:   6 18:12:35  -182.351946c -5.11  -3.34
iter:   7 18:14:59  -182.350726c -5.19  -3.48
iter:   8 18:17:25  -182.350637c -5.58  -3.62
iter:   9 18:19:51  -182.350438c -5.81  -3.71
iter:  10 18:22:18  -182.351087c -5.87  -3.78
iter:  11 18:24:45  -182.349991c -5.97  -3.73
iter:  12 18:27:12  -182.349982c -6.42  -4.01c
iter:  13 18:29:39  -182.349821c -6.69  -4.09c
iter:  14 18:32:05  -182.349812c -6.72  -4.16c
iter:  15 18:34:31  -182.349653c -6.84  -4.25c
iter:  16 18:36:57  -182.349791c -6.87  -4.35c
iter:  17 18:39:23  -182.349604c -7.14  -4.22c
iter:  18 18:41:49  -182.349617c -7.54c -4.59c

Converged after 18 iterations.

Dipole moment: (-24.692109, 1.423011, 0.052093) |e|*Ang

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

Kinetic:       -336.731464
Potential:      +63.327676
External:        +0.000000
XC:             +97.251718
Entropy (-ST):   -3.496817
Local:           -4.449137
--------------------------
Free energy:   -184.098025
Extrapolated:  -182.349617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52066    1.44294
  0   470     -0.50901    1.39493
  0   471     -0.50086    1.35999
  0   472     -0.46828    1.21077

  1   469     -0.46424    1.19138
  1   470     -0.45396    1.14142
  1   471     -0.43362    1.04066
  1   472     -0.41057    0.92553


Fermi level: -0.42549

No gap

Forces in eV/Ang:
  0 Pd    0.00777   -0.00263   -0.02230
  1 Au   -0.00430    0.00424    0.00165
  2 Au    0.02009    0.00201   -0.00087
  3 Pd    0.01132   -0.01148   -0.01978
  4 Pd    0.00683   -0.02175    0.02466
  5 Au    0.00824    0.01004    0.00380
  6 Pd   -0.01823    0.00245    0.00405
  7 Pd   -0.00847    0.00386    0.00508
  8 Pd   -0.02502    0.00037   -0.00167
  9 Pd   -0.01643    0.01474   -0.02627
 10 Pd   -0.00791    0.00913    0.00798
 11 Pd    0.00850    0.00320   -0.00497
 12 Pd    0.00257   -0.00072   -0.00012
 13 Au   -0.00646    0.01550    0.01019
 14 Au   -0.01555    0.01064   -0.00801
 15 Pd   -0.00211   -0.00662   -0.01895
 16 Pd   -0.00557    0.00609    0.03453
 17 Au   -0.00100   -0.00639    0.04875
 18 Pd    0.01062    0.00142   -0.02610
 19 Pd   -0.00184   -0.00340    0.00224
 20 Pd    0.01989    0.00850    0.00194
 21 Pd   -0.02098    0.01970   -0.03727
 22 Pd   -0.03162    0.00713    0.01174
 23 Pd   -0.00344    0.02271   -0.04140
 24 Au   -0.01437   -0.00422   -0.01143
 25 Pd   -0.01523   -0.02086   -0.00077
 26 Pd   -0.01230    0.00693   -0.02073
 27 Au   -0.00822   -0.00456    0.03239
 28 Au   -0.01403   -0.00218    0.00039
 29 Pd   -0.00186   -0.01394    0.00318
 30 Pd    0.01320    0.02347   -0.02458
 31 Pd   -0.00118    0.00939    0.01477
 32 Pd    0.00470   -0.01185    0.03076
 33 Pd   -0.01700    0.00408    0.03441
 34 Pd   -0.00276    0.00546   -0.01036
 35 Pd    0.00219   -0.00259   -0.01629
 36 Pd   -0.00086   -0.00728   -0.01026
 37 Au    0.00505   -0.01379    0.00794
 38 Pd    0.01181    0.00497    0.00374
 39 Pd    0.01721    0.00023    0.01060
 40 Pd    0.02261    0.00079    0.01391
 41 Pd    0.00354    0.00825   -0.01946
 42 Pd   -0.00751   -0.01042    0.00126
 43 Pd   -0.00215   -0.00631    0.02396
 44 Pd    0.00659   -0.00361   -0.02168
 45 Pd   -0.00476    0.00205    0.00288
 46 Pd    0.00971    0.00110   -0.02859
 47 Pd    0.00324    0.00477   -0.00845
 48 Au    0.00965   -0.00495    0.02477
 49 Pd    0.00747    0.01392   -0.02825
 50 Pd   -0.00888    0.00193    0.01050
 51 Pd    0.00790    0.00377   -0.01598
 52 Pd   -0.00851   -0.00600   -0.00753
 53 Pd    0.00834   -0.00600    0.02821
 54 Pd    0.01829   -0.00369    0.01101
 55 Pd   -0.01116   -0.01242   -0.02783
 56 Au    0.01436   -0.00201   -0.00804
 57 Pd    0.02635   -0.02879    0.01079
 58 Pd    0.00682    0.00554    0.01946
 59 Pd    0.01233   -0.01886   -0.04281
 60 Pd   -0.00476   -0.00421    0.02130
 61 Pd    0.00141   -0.00007    0.03832
 62 Au   -0.00481   -0.00548    0.00403

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.038    53.038   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    255.070   255.070   1.1% |
Hamiltonian:                                31.374     0.139   0.0% |
 Atomic:                                     3.982     2.691   0.0% |
  XC Correction:                             1.291     1.291   0.0% |
 Calculate atomic Hamiltonians:             20.283    20.283   0.1% |
 Communicate:                                0.232     0.232   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.667     6.667   0.0% |
LCAO initialization:                       248.580     0.215   0.0% |
 LCAO eigensolver:                           9.739     0.002   0.0% |
  Calculate projections:                     0.077     0.077   0.0% |
  DenseAtomicCorrection:                     0.062     0.062   0.0% |
  Distribute overlap matrix:                 4.579     4.579   0.0% |
  Orbital Layouts:                           0.778     0.778   0.0% |
  Potential matrix:                          4.165     4.165   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             236.017   236.017   1.0% |
 Set positions (LCAO WFS):                   2.609     1.664   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.714     0.714   0.0% |
  ST tci:                                    0.188     0.188   0.0% |
  mktci:                                     0.041     0.041   0.0% |
PWDescriptor:                                1.011     1.011   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               22097.417  1143.376   5.0% |-|
 Davidson:                               18561.488  3535.649  15.5% |-----|
  Apply H:                                1535.543  1508.475   6.6% |--|
   HMM T:                                   27.068    27.068   0.1% |
  Subspace diag:                          2932.158     0.043   0.0% |
   calc_h_matrix:                         2070.043   562.769   2.5% ||
    Apply H:                              1507.274  1479.811   6.5% |--|
     HMM T:                                 27.463    27.463   0.1% |
   diagonalize:                             62.855    62.855   0.3% |
   rotate_psi:                             799.217   799.217   3.5% ||
  calc. matrices:                         6497.333  3404.797  14.9% |-----|
   Apply H:                               3092.536  3037.733  13.3% |----|
    HMM T:                                  54.803    54.803   0.2% |
  diagonalize:                            2582.183  2582.183  11.3% |----|
  rotate_psi:                             1478.622  1478.622   6.5% |--|
 Density:                                 1547.605     0.008   0.0% |
  Atomic density matrices:                   2.827     2.827   0.0% |
  Mix:                                     620.506   620.506   2.7% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          924.104   924.094   4.1% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              784.425     3.235   0.0% |
  Atomic:                                  122.734    87.762   0.4% |
   XC Correction:                           34.972    34.972   0.2% |
  Calculate atomic Hamiltonians:           497.049   497.049   2.2% ||
  Communicate:                               0.800     0.800   0.0% |
  Poisson:                                   1.574     1.574   0.0% |
  XC 3D grid:                              159.032   159.032   0.7% |
 Orthonormalize:                            60.523     0.003   0.0% |
  calc_s_matrix:                            10.850    10.850   0.0% |
  inverse-cholesky:                          0.813     0.813   0.0% |
  projections:                              33.036    33.036   0.1% |
  rotate_psi_s:                             15.820    15.820   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      89.532    89.532   0.4% |
-------------------------------------------------------------------
Total:                                             22776.081 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:42:30 2023
