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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 12:38:15 2023
Arch:   x86_64
Pid:    87703
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.94 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:45:01  -233.161716
iter:   2 12:47:21  -216.666656  -1.33  -1.21
iter:   3 12:49:42  -202.004639  -1.26  -1.27
iter:   4 12:52:00  -189.595713  -0.68  -1.37
iter:   5 12:54:19  -189.931222  -1.75  -1.73
iter:   6 12:56:36  -185.010646  -2.06  -1.72
iter:   7 12:58:59  -183.383516  -2.25  -1.80
iter:   8 13:01:21  -181.669362  -2.51  -1.90
iter:   9 13:03:49  -181.107292  -2.62  -1.99
iter:  10 13:06:13  -180.859325  -2.56  -2.07
iter:  11 13:08:31  -180.633970  -2.98  -2.19
iter:  12 13:10:52  -180.679376c -3.14  -2.26
iter:  13 13:13:16  -180.300243c -2.98  -2.30
iter:  14 13:15:39  -180.133138  -3.19  -2.43
iter:  15 13:17:58  -180.118692c -3.68  -2.58
iter:  16 13:20:19  -180.096372c -4.11  -2.65
iter:  17 13:22:40  -180.089629c -3.85  -2.71
iter:  18 13:25:01  -180.096662c -4.16  -2.79
iter:  19 13:27:21  -180.091997c -4.56  -2.80
iter:  20 13:29:43  -180.080763c -4.72  -2.83
iter:  21 13:32:02  -180.080184c -4.76  -2.92
iter:  22 13:34:21  -180.079027c -4.73  -3.00
iter:  23 13:36:43  -180.079013c -5.01  -3.12
iter:  24 13:39:02  -180.079439c -5.22  -3.23
iter:  25 13:41:23  -180.082759c -5.28  -3.29
iter:  26 13:43:46  -180.077462c -5.20  -3.27
iter:  27 13:46:07  -180.076501c -5.37  -3.44
iter:  28 13:48:29  -180.075600c -5.63  -3.59
iter:  29 13:50:48  -180.075320c -5.99  -3.67
iter:  30 13:53:11  -180.074946c -5.95  -3.74
iter:  31 13:55:33  -180.075546c -6.07  -3.79
iter:  32 13:57:54  -180.074402c -6.09  -3.70
iter:  33 14:00:14  -180.074331c -6.58  -3.91
iter:  34 14:02:36  -180.074168c -6.73  -4.02c
iter:  35 14:04:56  -180.074108c -7.02  -4.07c
iter:  36 14:07:17  -180.074010c -6.94  -4.11c
iter:  37 14:09:38  -180.074036c -7.26  -4.15c
iter:  38 14:12:00  -180.073941c -7.57c -4.17c

Converged after 38 iterations.

Dipole moment: (-26.609434, 4.207082, 0.065852) |e|*Ang

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

Kinetic:       -286.326537
Potential:      +22.466121
External:        +0.000000
XC:             +90.048562
Entropy (-ST):   -3.472559
Local:           -4.525808
--------------------------
Free energy:   -181.810221
Extrapolated:  -180.073941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48989    1.43084
  0   470     -0.46696    1.33306
  0   471     -0.45684    1.28736
  0   472     -0.44384    1.22667

  1   469     -0.45268    1.26815
  1   470     -0.43953    1.20612
  1   471     -0.41411    1.08183
  1   472     -0.40586    1.04076


Fermi level: -0.39771

No gap

Forces in eV/Ang:
  0 Pd    0.04616   -0.00276   -0.06209
  1 Pd    0.12890    0.01075    0.08045
  2 Pd   -0.00780    0.12111   -0.06699
  3 Pd   -0.21158   -0.06073   -0.08186
  4 Au   -0.03783    0.01943    0.05165
  5 Pd   -0.17883    0.19677   -0.25560
  6 Pd   -0.30813   -0.14313    0.00248
  7 Pd    0.02887    0.40642   -0.08763
  8 Pd   -0.15829    0.36869   -0.05588
  9 Pd   -0.06034    0.18782    0.46693
 10 Au    0.12722    0.17751    0.25137
 11 Pd    0.05016    0.25522    0.33223
 12 Pd    0.03077   -0.13612   -0.21529
 13 Pd    0.13900   -0.02336   -0.13400
 14 Pd   -0.13864   -0.01165   -0.09626
 15 Pd   -0.10558   -0.02804   -0.04598
 16 Pd   -0.09383    0.05398   -0.16621
 17 Pd    0.02517    0.16119   -0.21355
 18 Pd    0.02085   -0.10466   -0.17631
 19 Au   -0.00354   -0.13742   -0.42608
 20 Pd    0.25664   -0.14388    0.08602
 21 Au   -0.12592    0.07805   -0.43394
 22 Au   -0.23720   -0.01214    0.01601
 23 Pd    0.05826   -0.52868    0.48586
 24 Au    0.12474    0.04084    0.17467
 25 Pd   -0.16527   -0.52536   -0.00295
 26 Au    0.14489    0.11730    0.18945
 27 Pd    0.15320    0.10147    0.17192
 28 Au   -0.00368   -0.14974    0.62811
 29 Pd    0.03289    0.21042    0.24757
 30 Pd   -0.02376   -0.16316   -0.01760
 31 Pd   -0.04855   -0.02705   -0.06557
 32 Au   -0.08182   -0.07215   -0.63198
 33 Pd    0.01105   -0.23148    0.00734
 34 Au    0.20767   -0.00267   -0.44451
 35 Pd    0.12428    0.06350    0.22737
 36 Pd   -0.08586    0.12051    0.08744
 37 Pd    0.22755    0.13574    0.31323
 38 Pd    0.22393   -0.17172    0.06354
 39 Pd    0.04518    0.17146   -0.06965
 40 Pd   -0.03768   -0.00440   -0.07685
 41 Pd    0.00540    0.45890   -0.22220
 42 Pd    0.01941   -0.00858   -0.03901
 43 Pd   -0.10473   -0.01355   -0.25955
 44 Pd    0.10375    0.14269   -0.06706
 45 Pd    0.05881   -0.14259   -0.07790
 46 Pd   -0.10730    0.15962   -0.07815
 47 Pd    0.00924    0.24525    0.01710
 48 Pd    0.00748   -0.11892   -0.15905
 49 Pd    0.07586    0.10002    0.06528
 50 Pd    0.05148   -0.04181   -0.04781
 51 Pd   -0.16394    0.08244   -0.11235
 52 Pd   -0.08153   -0.15276    0.05659
 53 Au    0.35240   -0.08410   -0.22002
 54 Pd    0.00391   -0.30414    0.07808
 55 Pd    0.22880   -0.33966   -0.06879
 56 Pd    0.18843   -0.08916    0.09590
 57 Pd   -0.09623   -0.17904    0.15357
 58 Au   -0.51572   -0.02428    0.00761
 59 Au    0.00081    0.11916    0.81286
 60 Pd   -0.11176   -0.15375   -0.08670
 61 Pd   -0.17502    0.04742    0.08070
 62 Pd    0.14580   -0.02174   -0.06224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706888   -0.000276    9.993791    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133926    2.458447   10.008045    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539021    0.012111    9.993301    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937407    2.451299    9.991814    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.373546    3.278440   12.321998    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940682    0.838801   12.291272    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.508987    3.262183   12.317081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123923    0.859766   12.308069    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523972    1.675117   14.628078    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952531    4.114402   14.680358    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390051    1.655999   14.658802    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801110    4.121142   14.666888    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217935    4.901132   16.928969    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809994    2.455037   16.937098    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944701    2.456207   16.940872    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529243    4.911940    9.995402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949182    7.377514    9.983379    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379846    4.930863    9.978645    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.798179    7.361651    9.982369    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214504    8.177498   12.274225    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.821758    5.719480   12.325434    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.364737    8.199045   12.273439    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.934845    5.732654   12.318434    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383156    6.500124   14.682252    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.808568    9.014448   14.651133    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198332    6.500456   14.633371    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.648112    9.022094   14.652610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392649    0.010147   16.967689    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633255    7.357142   17.013308    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543089    0.021042   16.975254    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793718    7.355800   16.948738    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.372474   -0.002705    9.993443    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.787911    2.450157    9.936802    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865848   -0.023148   10.000734    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.304274    2.457105    9.955549    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714700    3.282846   12.339569    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274921    0.831175   12.325577    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.237614    3.290070   12.348156    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.818486    0.801952   12.323187    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.219376    1.655394   14.626700    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629855    4.095180   14.625980    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702812    1.684138   14.611445    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122977    4.094762   14.629764    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529327    4.913390   16.924543    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131411    2.471641   16.943792    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708153    4.900485   16.942707    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272777    2.473334   16.942683    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215782    4.939270   10.001710    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634371    7.360224    9.984095    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709858    4.924747   10.006528    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126184    7.367935    9.995219    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523407    8.199484   12.305597    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112883    5.718592   12.322491    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.087628    8.182830   12.294830    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634014    5.703454   12.324640    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.075267    6.519026   14.626786    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.489995    9.001448   14.643255    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.530177    6.535089   14.649022    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.906993    9.007937   14.634426    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702352    0.011916   17.031784    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947389    7.356741   16.941828    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.847241    0.004742   16.958568    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.135616    7.369942   16.944274    ( 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 14:15:36  -192.176121  -1.36
iter:   2 14:18:03  -209.504541  -1.37  -1.80
iter:   3 14:20:30  -185.959140  -1.79  -1.62
iter:   4 14:22:56  -182.413266  -2.52  -1.97
iter:   5 14:25:26  -181.012289  -2.86  -2.20
iter:   6 14:27:55  -180.662673  -3.21  -2.40
iter:   7 14:30:22  -180.580367c -3.21  -2.56
iter:   8 14:32:47  -180.496458c -3.73  -2.63
iter:   9 14:35:14  -180.474720c -3.67  -2.80
iter:  10 14:37:37  -180.470875c -4.27  -2.94
iter:  11 14:39:59  -180.465999c -4.70  -3.01
iter:  12 14:42:28  -180.461024c -4.74  -3.07
iter:  13 14:44:50  -180.459114c -4.72  -3.18
iter:  14 14:47:14  -180.460638c -4.93  -3.31
iter:  15 14:49:40  -180.458053c -5.34  -3.27
iter:  16 14:52:06  -180.457323c -5.57  -3.43
iter:  17 14:54:27  -180.458155c -5.59  -3.49
iter:  18 14:56:53  -180.455772c -5.67  -3.40
iter:  19 14:59:20  -180.455643c -5.85  -3.62
iter:  20 15:01:42  -180.455459c -6.03  -3.68
iter:  21 15:04:06  -180.455739c -5.83  -3.68
iter:  22 15:06:30  -180.455504c -6.05  -3.78
iter:  23 15:08:54  -180.455496c -6.21  -3.90
iter:  24 15:11:23  -180.455451c -6.40  -3.87
iter:  25 15:13:52  -180.455499c -6.96  -4.03c
iter:  26 15:16:17  -180.455531c -6.87  -4.07c
iter:  27 15:18:45  -180.455814c -6.78  -4.11c
iter:  28 15:21:08  -180.455785c -6.94  -4.14c
iter:  29 15:23:31  -180.455803c -7.11  -4.27c
iter:  30 15:25:53  -180.455896c -7.40c -4.24c

Converged after 30 iterations.

Dipole moment: (-27.852064, 3.460051, 0.063700) |e|*Ang

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

Kinetic:       -309.982660
Potential:      +43.298361
External:        +0.000000
XC:             +92.401528
Entropy (-ST):   -3.476987
Local:           -4.434631
--------------------------
Free energy:   -182.194389
Extrapolated:  -180.455896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49462    1.42452
  0   470     -0.47465    1.33932
  0   471     -0.46446    1.29349
  0   472     -0.44738    1.21362

  1   469     -0.45594    1.25406
  1   470     -0.44498    1.20214
  1   471     -0.42227    1.09119
  1   472     -0.41090    1.03455


Fermi level: -0.40399

No gap

Forces in eV/Ang:
  0 Pd    0.03756    0.04807   -0.08684
  1 Pd    0.01610    0.03976   -0.01373
  2 Pd   -0.03371    0.03610   -0.11293
  3 Pd   -0.06266    0.04937   -0.06604
  4 Au    0.04161    0.00587   -0.01701
  5 Pd    0.01546   -0.00532    0.01245
  6 Pd   -0.01295    0.08405    0.02830
  7 Pd   -0.06069   -0.00400    0.01854
  8 Pd    0.00204    0.10902   -0.03072
  9 Pd    0.03570    0.05892    0.18244
 10 Au    0.01525    0.06860   -0.04258
 11 Pd   -0.09134   -0.01877    0.17610
 12 Pd    0.04952   -0.07366   -0.04201
 13 Pd    0.09463    0.00526    0.00702
 14 Pd   -0.06986   -0.01267    0.01517
 15 Pd   -0.03982   -0.01958   -0.02126
 16 Pd   -0.07080   -0.02528   -0.16307
 17 Pd   -0.00867    0.05933   -0.04175
 18 Pd   -0.01645   -0.06062   -0.19956
 19 Au    0.08399    0.00955    0.03156
 20 Pd   -0.06613   -0.05976    0.02302
 21 Au   -0.00803   -0.00090    0.11436
 22 Au   -0.01749   -0.01897    0.04491
 23 Pd   -0.04689   -0.09230    0.16840
 24 Au   -0.16316    0.00345   -0.00218
 25 Pd    0.11110    0.02437    0.01501
 26 Au    0.05445   -0.11377    0.00345
 27 Pd    0.05292    0.00984    0.14591
 28 Au    0.02620   -0.04155    0.23177
 29 Pd    0.02872    0.08508    0.13423
 30 Pd   -0.00143   -0.05310    0.00292
 31 Pd   -0.02911   -0.00890   -0.04281
 32 Au    0.02139    0.00972   -0.21127
 33 Pd    0.02510   -0.05456   -0.01529
 34 Au    0.03225    0.03980   -0.15735
 35 Pd   -0.03236    0.04689   -0.05446
 36 Pd    0.01970    0.12123   -0.04082
 37 Pd    0.02249   -0.05204   -0.07470
 38 Pd    0.02088    0.11485   -0.01681
 39 Pd    0.01786    0.11661   -0.00146
 40 Pd    0.04251    0.00514    0.03094
 41 Pd   -0.03637   -0.01176    0.07425
 42 Pd    0.00811    0.02658   -0.01575
 43 Pd   -0.08838   -0.01599   -0.06806
 44 Pd   -0.00258    0.05331   -0.02848
 45 Pd    0.01312   -0.07471   -0.06493
 46 Pd   -0.00968    0.03652   -0.06375
 47 Pd    0.01498    0.01607    0.02539
 48 Pd    0.05198   -0.06505   -0.11928
 49 Pd    0.03469    0.02152    0.06156
 50 Pd    0.04319   -0.07097   -0.10846
 51 Pd    0.03388   -0.07610   -0.04892
 52 Pd   -0.01234   -0.08850   -0.00347
 53 Au   -0.11411   -0.03352    0.03783
 54 Pd    0.08911   -0.03160    0.02240
 55 Pd   -0.04753   -0.04849    0.03840
 56 Pd   -0.11946   -0.04093    0.05802
 57 Pd   -0.02202   -0.08485   -0.03392
 58 Au    0.22679   -0.01676    0.07593
 59 Au   -0.06026    0.05817    0.27465
 60 Pd   -0.02279   -0.03140   -0.04195
 61 Pd   -0.02511    0.05818    0.09290
 62 Pd   -0.00051   -0.01189   -0.01638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711991    0.005285    9.982695    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137825    2.463249   10.007707    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534968    0.018220    9.979087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926782    2.456100    9.982832    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377803    3.279429   12.320826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939676    0.841270   12.288711    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.502641    3.269733   12.320418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117303    0.865680   12.308854    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521725    1.693612   14.623620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955745    4.124219   14.708953    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393826    1.666782   14.657785    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791250    4.122960   14.692629    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224189    4.890409   16.920693    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823206    2.455283   16.935812    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.934381    2.454547   16.941129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.522944    4.909218    9.992202    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.939457    7.375415    9.961763    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379230    4.940309    9.970427    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796588    7.352942    9.956341    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.224238    8.176455   12.271215    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.818078    5.710256   12.329467    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.361824    8.200165   12.279958    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.929083    5.730253   12.323920    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378604    6.481067   14.709506    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.791508    9.015491   14.653620    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208687    6.495050   14.635074    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.656732    9.010675   14.655986    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401222    0.012887   16.987395    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.636251    7.349949   17.050183    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546953    0.034262   16.994786    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793177    7.347049   16.948802    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368319   -0.004167    9.987424    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.789121    2.450158    9.902257    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868946   -0.033141    9.999068    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.311293    2.461702    9.930231    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712878    3.289309   12.336790    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.275870    0.847198   12.322192    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.243807    3.286135   12.344365    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.824435    0.812644   12.322225    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222167    1.671677   14.625438    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634218    4.095710   14.628381    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698657    1.689971   14.616612    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124227    4.097725   14.627316    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.517382    4.911313   16.912536    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132739    2.480095   16.939419    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710605    4.889539   16.933916    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.269965    2.480097   16.934026    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217673    4.944992   10.004938    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640547    7.350775    9.967696    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715093    4.928825   10.014729    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132025    7.359006    9.981826    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524783    8.191907   12.298132    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110164    5.705878   12.322975    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.079858    8.177603   12.295786    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.644461    5.694996   12.328477    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073318    6.508043   14.630182    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.479028    8.995278   14.651523    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526100    6.522388   14.647479    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.925333    9.005602   14.643395    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.695341    0.020566   17.076556    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.942978    7.350667   16.935578    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.841567    0.012268   16.970663    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137846    7.368215   16.941388    ( 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 15:29:21  -183.545270  -2.02
iter:   2 15:31:49  -189.526960  -1.96  -2.08
iter:   3 15:34:17  -182.458640  -2.33  -1.89
iter:   4 15:36:45  -180.776765  -3.18  -2.19
iter:   5 15:39:12  -180.592255  -3.66  -2.63
iter:   6 15:41:40  -180.552392c -3.96  -2.80
iter:   7 15:44:07  -180.538499c -4.33  -2.93
iter:   8 15:46:35  -180.530961c -4.25  -3.05
iter:   9 15:49:01  -180.532308c -4.73  -3.20
iter:  10 15:51:27  -180.526905c -5.14  -3.20
iter:  11 15:53:57  -180.526497c -5.42  -3.35
iter:  12 15:56:22  -180.525049c -5.42  -3.37
iter:  13 15:58:47  -180.523941c -5.25  -3.51
iter:  14 16:01:10  -180.523749c -5.65  -3.61
iter:  15 16:03:33  -180.523922c -6.09  -3.61
iter:  16 16:06:01  -180.523318c -6.18  -3.69
iter:  17 16:08:24  -180.522890c -6.05  -3.70
iter:  18 16:10:47  -180.522904c -6.13  -3.86
iter:  19 16:13:12  -180.522685c -6.32  -3.81
iter:  20 16:15:35  -180.522633c -6.53  -4.01c
iter:  21 16:18:06  -180.523291c -6.18  -4.04c
iter:  22 16:20:38  -180.522770c -6.78  -4.05c
iter:  23 16:23:09  -180.522842c -7.01  -4.29c
iter:  24 16:25:37  -180.522842c -7.54c -4.46c

Converged after 24 iterations.

Dipole moment: (-27.673236, 1.941724, 0.065812) |e|*Ang

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

Kinetic:       -316.528890
Potential:      +48.680815
External:        +0.000000
XC:             +93.620079
Entropy (-ST):   -3.472075
Local:           -4.558809
--------------------------
Free energy:   -182.258880
Extrapolated:  -180.522842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49926    1.42224
  0   470     -0.48043    1.34191
  0   471     -0.47063    1.29793
  0   472     -0.45259    1.21369

  1   469     -0.45914    1.24471
  1   470     -0.44884    1.19574
  1   471     -0.42757    1.09167
  1   472     -0.41610    1.03458


Fermi level: -0.40918

No gap

Forces in eV/Ang:
  0 Pd    0.01507   -0.00631   -0.02825
  1 Pd   -0.01952    0.02515   -0.03519
  2 Pd   -0.01936   -0.02634   -0.04934
  3 Pd    0.02586    0.05433   -0.02192
  4 Au    0.00781    0.00962   -0.07141
  5 Pd    0.01941   -0.00947    0.02742
  6 Pd    0.09438    0.04693    0.01121
  7 Pd   -0.01908   -0.07887    0.01225
  8 Pd    0.04402   -0.08698   -0.01705
  9 Pd    0.07235   -0.01916    0.03505
 10 Au   -0.05235   -0.06322   -0.00809
 11 Pd   -0.05409   -0.01183    0.03247
 12 Pd    0.04519    0.00753    0.04804
 13 Pd    0.01098   -0.01981    0.06990
 14 Pd    0.00464   -0.02586    0.04429
 15 Pd    0.01555   -0.00620   -0.02555
 16 Pd    0.01807   -0.02388   -0.05952
 17 Pd   -0.02683   -0.00412    0.00935
 18 Pd   -0.01847    0.02546   -0.03935
 19 Au   -0.05888   -0.00798   -0.01830
 20 Pd   -0.05351    0.04052    0.02456
 21 Au    0.04171   -0.05367   -0.02512
 22 Au    0.06620   -0.00626   -0.01104
 23 Pd    0.00127    0.00943    0.04524
 24 Au    0.03427    0.02420    0.07982
 25 Pd    0.05920    0.12798    0.01122
 26 Au   -0.09716   -0.01137    0.11384
 27 Pd   -0.02018    0.01335    0.05633
 28 Au    0.00999    0.01499    0.10481
 29 Pd   -0.00621   -0.02200   -0.01679
 30 Pd    0.02328    0.02396   -0.00114
 31 Pd   -0.00794   -0.00622   -0.00097
 32 Au    0.00501    0.01659   -0.09051
 33 Pd    0.01247    0.01963   -0.01356
 34 Au   -0.01702    0.02458   -0.09794
 35 Pd   -0.04128   -0.03286   -0.07357
 36 Pd    0.02702    0.00560   -0.05046
 37 Pd   -0.05001   -0.00435   -0.12661
 38 Pd   -0.02566    0.03558   -0.05196
 39 Pd    0.00756   -0.05165   -0.00841
 40 Pd    0.00824    0.00207   -0.02862
 41 Pd   -0.00269   -0.08944    0.08950
 42 Pd   -0.02011   -0.01026   -0.04451
 43 Pd   -0.05705    0.01145    0.06722
 44 Pd   -0.03658   -0.02009    0.01336
 45 Pd   -0.00934   -0.00916    0.00990
 46 Pd    0.03542   -0.02683    0.01183
 47 Pd    0.01048   -0.03969    0.01659
 48 Pd    0.02590   -0.00556   -0.06048
 49 Pd    0.00457   -0.00471   -0.01521
 50 Pd   -0.01099   -0.02258   -0.05133
 51 Pd    0.01293   -0.01486    0.03156
 52 Pd    0.01112    0.04347   -0.01981
 53 Au    0.00679   -0.00180   -0.03129
 54 Pd   -0.01412    0.04467   -0.00951
 55 Pd   -0.06022    0.03672    0.06114
 56 Pd    0.03974    0.01995   -0.00326
 57 Pd   -0.01331    0.07114   -0.08136
 58 Au    0.00771    0.03929    0.05691
 59 Au   -0.00885    0.00406    0.13290
 60 Pd   -0.01155    0.01517    0.01649
 61 Pd    0.03788    0.01021    0.01600
 62 Pd   -0.03240   -0.00582    0.01148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715224    0.006030    9.976317    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137110    2.467420   10.003910    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531666    0.017286    9.969468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926135    2.463326    9.977661    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.379679    3.280856   12.312586    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940963    0.841567   12.290215    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510564    3.276545   12.322585    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113485    0.859766   12.310134    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525557    1.689970   14.620297    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964601    4.125327   14.722219    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.389339    1.663099   14.657515    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782672    4.123031   14.704354    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231097    4.887928   16.923176    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.828462    2.453010   16.942929    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.931669    2.451125   16.945880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.522657    4.907690    9.988281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.938593    7.372341    9.948662    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376109    4.942931    9.968532    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794144    7.353147    9.944328    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.220109    8.174768   12.266779    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.811958    5.711894   12.333642    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.365335    8.194644   12.277241    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.934216    5.728861   12.324176    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377756    6.475158   14.723646    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.791343    9.018669   14.663993    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217556    6.506248   14.636790    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.648499    9.006787   14.670517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401758    0.015502   16.999647    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.638167    7.349200   17.074163    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547390    0.036032   16.998955    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795595    7.346859   16.948626    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366137   -0.005361    9.985479    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.789711    2.451780    9.880506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871225   -0.034403    9.997111    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.311976    2.465704    9.910764    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.708158    3.287516   12.328521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278879    0.852519   12.315877    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.240593    3.285095   12.330112    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.823912    0.818893   12.316295    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223931    1.670744   14.623892    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.636172    4.096069   14.625481    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697271    1.683026   14.627344    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122343    4.097312   14.621464    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.507349    4.912016   16.916049    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129312    2.480571   16.939534    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710407    4.885077   16.932429    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272855    2.479422   16.932792    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.219400    4.942892   10.007742    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.645155    7.347206    9.955895    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.717276    4.929736   10.015409    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132511    7.353921    9.972269    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526018    8.188513   12.299331    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110410    5.706895   12.321058    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.079861    8.175706   12.291677    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645637    5.696722   12.328697    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.066792    6.508067   14.637781    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481332    8.995586   14.653693    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.523155    6.526458   14.638382    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.929180    9.009362   14.652269    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.692480    0.023754   17.106497    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.940088    7.350220   16.935480    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.843731    0.015595   16.975981    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.135286    7.367016   16.941701    ( 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 16:29:13  -181.314816  -2.59
iter:   2 16:31:38  -183.207709  -2.57  -2.36
iter:   3 16:34:06  -181.159666  -2.85  -2.12
iter:   4 16:36:35  -180.569380  -3.76  -2.44
iter:   5 16:39:01  -180.561116  -4.42  -3.09
iter:   6 16:41:31  -180.555233c -4.62  -3.19
iter:   7 16:43:54  -180.552124c -4.94  -3.32
iter:   8 16:46:21  -180.551690c -5.22  -3.47
iter:   9 16:48:44  -180.551315c -5.73  -3.56
iter:  10 16:51:08  -180.551686c -5.68  -3.64
iter:  11 16:53:33  -180.551226c -5.64  -3.67
iter:  12 16:55:58  -180.551243c -6.04  -3.77
iter:  13 16:58:28  -180.550481c -6.30  -3.88
iter:  14 17:01:00  -180.550599c -6.57  -4.03c
iter:  15 17:03:21  -180.550353c -6.72  -4.14c
iter:  16 17:05:44  -180.550250c -6.74  -4.16c
iter:  17 17:08:06  -180.550175c -6.95  -4.30c
iter:  18 17:10:31  -180.550263c -7.16  -4.27c
iter:  19 17:13:01  -180.550185c -7.46c -4.45c

Converged after 19 iterations.

Dipole moment: (-27.688910, 1.612753, 0.065695) |e|*Ang

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

Kinetic:       -321.927503
Potential:      +53.166824
External:        +0.000000
XC:             +94.498710
Entropy (-ST):   -3.466882
Local:           -4.554775
--------------------------
Free energy:   -182.283626
Extrapolated:  -180.550185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50127    1.41934
  0   470     -0.48346    1.34329
  0   471     -0.47394    1.30063
  0   472     -0.45532    1.21377

  1   469     -0.46158    1.24343
  1   470     -0.45075    1.19188
  1   471     -0.43006    1.09059
  1   472     -0.41863    1.03369


Fermi level: -0.41189

No gap

Forces in eV/Ang:
  0 Pd   -0.00718   -0.00777   -0.00526
  1 Pd   -0.00418   -0.00793   -0.00004
  2 Pd    0.00697   -0.01038   -0.00397
  3 Pd    0.02345    0.00188   -0.00429
  4 Au    0.02667   -0.02341   -0.02595
  5 Pd   -0.00574   -0.04115   -0.00473
  6 Pd    0.03764   -0.01871    0.00217
  7 Pd    0.02328   -0.02649   -0.00197
  8 Pd    0.01095   -0.04557   -0.00516
  9 Pd    0.01031   -0.02657    0.00336
 10 Au    0.00343   -0.06582    0.00443
 11 Pd    0.03119   -0.01484   -0.02274
 12 Pd    0.03484    0.03057    0.02415
 13 Pd   -0.00967   -0.02914    0.03321
 14 Pd    0.00449   -0.02104    0.03462
 15 Pd    0.02493    0.00744   -0.01543
 16 Pd    0.02188   -0.00068   -0.00356
 17 Pd    0.00258   -0.00577   -0.00342
 18 Pd    0.00186    0.01379   -0.00852
 19 Au   -0.00737    0.01350   -0.02868
 20 Pd    0.00996    0.03082    0.02592
 21 Au   -0.01423   -0.00957   -0.00377
 22 Au    0.03364    0.01989   -0.01143
 23 Pd    0.01882    0.06425   -0.00034
 24 Au   -0.01645    0.00579    0.04213
 25 Pd   -0.00626    0.04029    0.02310
 26 Au    0.00221   -0.00475    0.03654
 27 Pd   -0.01350    0.00395    0.01768
 28 Au    0.00096    0.01959    0.06517
 29 Pd   -0.02494   -0.02601    0.01339
 30 Pd    0.02794    0.03539    0.02315
 31 Pd   -0.00027    0.01099    0.00816
 32 Au   -0.00881   -0.00277   -0.04295
 33 Pd    0.00243    0.01929    0.00672
 34 Au   -0.01797   -0.01181   -0.05800
 35 Pd   -0.00389   -0.05560   -0.02838
 36 Pd    0.01066   -0.04773   -0.03574
 37 Pd   -0.05061    0.01339   -0.05806
 38 Pd   -0.01864   -0.01012   -0.04612
 39 Pd   -0.03342   -0.02477   -0.03033
 40 Pd   -0.05034   -0.01884   -0.06179
 41 Pd    0.01868   -0.05878    0.02277
 42 Pd    0.00623   -0.02953   -0.03932
 43 Pd   -0.03920    0.01716    0.03093
 44 Pd   -0.00438   -0.03543    0.00671
 45 Pd   -0.01384    0.01300    0.02196
 46 Pd    0.01685   -0.02553    0.02464
 47 Pd   -0.01428   -0.00631    0.01045
 48 Pd   -0.00952    0.01452   -0.01920
 49 Pd   -0.00842   -0.00612   -0.03347
 50 Pd   -0.00068    0.01645   -0.01786
 51 Pd    0.03025    0.03617   -0.00017
 52 Pd    0.01282    0.04209   -0.01629
 53 Au   -0.00965    0.03671    0.01671
 54 Pd   -0.04835    0.04507   -0.01395
 55 Pd   -0.02717    0.06812    0.02980
 56 Pd   -0.00391    0.04050   -0.01944
 57 Pd   -0.00041    0.04388   -0.02728
 58 Au    0.01383    0.02194   -0.00575
 59 Au    0.01820   -0.03615    0.07281
 60 Pd   -0.01948    0.02422    0.02963
 61 Pd    0.01849   -0.01426    0.00706
 62 Pd   -0.02174    0.01242    0.00692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715977    0.005871    9.971894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136783    2.468344   10.002551    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531002    0.016263    9.963699    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927900    2.466724    9.974064    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.384734    3.278095   12.305803    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940407    0.836072   12.289664    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517909    3.277143   12.324083    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114689    0.854712   12.310374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528159    1.684536   14.617803    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969590    4.123161   14.731108    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.388777    1.653686   14.657998    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782948    4.121203   14.708523    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239369    4.890090   16.926439    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.830616    2.448016   16.950038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.930021    2.446663   16.952570    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.525341    4.907879    9.984252    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.940202    7.370913    9.940767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375317    4.944256    9.966272    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793360    7.354083    9.935532    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.218831    8.175965   12.260574    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810857    5.715725   12.339396    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.364099    8.191487   12.276458    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.940096    5.730948   12.323311    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379624    6.479840   14.732140    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.786765    9.020765   14.674094    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221029    6.515186   14.640956    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.647067    9.003317   14.681382    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401119    0.017365   17.009051    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.639356    7.350825   17.096859    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544428    0.034616   17.004903    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800416    7.350767   16.951923    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364793   -0.004379    9.985199    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.788774    2.451928    9.862106    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872772   -0.033379    9.997190    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.310557    2.465978    9.892204    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705741    3.279667   12.321216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281577    0.849534   12.308078    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.232978    3.286206   12.316304    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.821842    0.820929   12.307427    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220071    1.668941   14.618776    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630105    4.093531   14.615795    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698966    1.672934   14.635003    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122749    4.093261   14.613393    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.496607    4.914482   16.920170    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127672    2.476714   16.939975    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708659    4.883970   16.933953    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.275924    2.476386   16.934811    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218177    4.942033   10.010653    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.646177    7.346829    9.946852    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.717505    4.929713   10.011856    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133338    7.353379    9.964618    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530967    8.191625   12.298749    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.111988    5.711696   12.318102    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.077568    8.179676   12.292724    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640370    5.702705   12.327260    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060381    6.516464   14.645177    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480227    9.000756   14.652711    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.521520    6.532583   14.631086    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.934729    9.013557   14.655687    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.693225    0.020763   17.133441    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.935663    7.352763   16.938924    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.846402    0.015663   16.980424    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131559    7.368171   16.942430    ( 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 17:16:42  -181.260771  -2.65
iter:   2 17:19:14  -180.900759  -2.71  -2.40
iter:   3 17:21:45  -180.589819  -3.62  -2.64
iter:   4 17:24:17  -180.603565c -4.36  -3.00
iter:   5 17:26:51  -180.575457c -4.70  -2.96
iter:   6 17:29:25  -180.566815c -4.60  -3.14
iter:   7 17:31:59  -180.566351c -5.18  -3.39
iter:   8 17:34:35  -180.564954c -5.18  -3.46
iter:   9 17:37:12  -180.564794c -5.80  -3.60
iter:  10 17:39:47  -180.565069c -5.72  -3.66
iter:  11 17:42:23  -180.565326c -5.69  -3.83
iter:  12 17:44:58  -180.565378c -5.93  -3.71
iter:  13 17:47:35  -180.564719c -6.50  -3.77
iter:  14 17:50:10  -180.564541c -6.77  -4.05c
iter:  15 17:52:46  -180.564389c -6.72  -4.13c
iter:  16 17:55:19  -180.564317c -6.73  -4.26c
iter:  17 17:57:43  -180.564205c -7.11  -4.37c
iter:  18 18:00:14  -180.564304c -7.43c -4.46c

Converged after 18 iterations.

Dipole moment: (-26.738734, 1.628111, 0.061151) |e|*Ang

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

Kinetic:       -326.678669
Potential:      +57.137980
External:        +0.000000
XC:             +95.266304
Entropy (-ST):   -3.462139
Local:           -4.558850
--------------------------
Free energy:   -182.295373
Extrapolated:  -180.564304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50355    1.41618
  0   470     -0.48635    1.34265
  0   471     -0.47750    1.30301
  0   472     -0.45775    1.21084

  1   469     -0.46503    1.24534
  1   470     -0.45330    1.18952
  1   471     -0.43305    1.09033
  1   472     -0.42080    1.02931


Fermi level: -0.41494

No gap

Forces in eV/Ang:
  0 Pd   -0.00490   -0.00702   -0.00071
  1 Pd    0.00200   -0.01008    0.01503
  2 Pd    0.01131    0.00607   -0.00456
  3 Pd    0.00975   -0.01705    0.00344
  4 Au   -0.00835   -0.01290    0.02593
  5 Pd   -0.00974   -0.00528   -0.00600
  6 Pd    0.01106   -0.01506   -0.01151
  7 Pd    0.02407   -0.00321   -0.00233
  8 Pd    0.01107   -0.01806    0.02417
  9 Pd   -0.00422   -0.00615   -0.01073
 10 Au    0.00169    0.01814    0.01336
 11 Pd    0.02466   -0.01000   -0.01892
 12 Pd    0.02072    0.01108   -0.00148
 13 Pd   -0.00770   -0.00730   -0.00061
 14 Pd    0.00375   -0.00050    0.01008
 15 Pd    0.01210    0.00916    0.00733
 16 Pd    0.01502    0.00860    0.01214
 17 Pd    0.01578   -0.00819   -0.00478
 18 Pd    0.00154    0.00857    0.01247
 19 Au   -0.02048    0.01411    0.00943
 20 Pd    0.01272    0.02045    0.01879
 21 Au    0.01995    0.01465   -0.01123
 22 Au    0.00019   -0.02315    0.01163
 23 Pd    0.00171    0.02490   -0.00989
 24 Au    0.02505   -0.00617   -0.00524
 25 Pd   -0.02786   -0.00586    0.03729
 26 Au   -0.01888    0.00223    0.01849
 27 Pd   -0.00683   -0.00625    0.01820
 28 Au    0.00272    0.01569    0.03327
 29 Pd   -0.00909   -0.01455    0.03029
 30 Pd    0.01691    0.01196    0.05308
 31 Pd    0.00641    0.00645   -0.01097
 32 Au   -0.00800   -0.00397   -0.02476
 33 Pd   -0.00750    0.01110   -0.01487
 34 Au   -0.00898   -0.01147   -0.01874
 35 Pd   -0.00405   -0.01130    0.00027
 36 Pd   -0.00441   -0.00634   -0.00700
 37 Pd    0.00562   -0.01024   -0.02674
 38 Pd    0.00065   -0.01771   -0.03174
 39 Pd   -0.00348   -0.00748   -0.02029
 40 Pd   -0.00703   -0.02293   -0.03368
 41 Pd   -0.00787    0.01109   -0.00963
 42 Pd   -0.02011    0.00645   -0.00317
 43 Pd   -0.01735    0.00912   -0.01968
 44 Pd    0.00469   -0.01265   -0.00304
 45 Pd   -0.01142    0.00442   -0.01411
 46 Pd    0.00151   -0.01368   -0.00152
 47 Pd   -0.01632    0.00439   -0.01113
 48 Pd   -0.00354    0.01477    0.00388
 49 Pd   -0.00782   -0.00523   -0.01063
 50 Pd   -0.00648    0.02467    0.02268
 51 Pd   -0.01694    0.02895   -0.01348
 52 Pd   -0.01855    0.01479   -0.00672
 53 Au    0.02439   -0.00674   -0.00048
 54 Pd    0.00998    0.00772   -0.00469
 55 Pd    0.01133   -0.00716    0.00252
 56 Pd    0.03422    0.01683   -0.00155
 57 Pd    0.00330    0.00028    0.02585
 58 Au   -0.03989    0.01259    0.01156
 59 Au    0.00154   -0.03169    0.03471
 60 Pd   -0.02346    0.01219    0.02089
 61 Pd    0.01062   -0.01855   -0.00693
 62 Pd   -0.00778    0.01424    0.00347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715915    0.005231    9.969907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136904    2.467780   10.003699    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531863    0.016777    9.960578    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.929346    2.466222    9.972977    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.385356    3.275898   12.306589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939309    0.833879   12.289065    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521769    3.276320   12.323326    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117429    0.852407   12.310358    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530518    1.680976   14.619793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971111    4.122073   14.733502    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.388565    1.653423   14.659423    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785081    4.119292   14.708626    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244693    4.891604   16.927189    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.830908    2.445711   16.952360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929644    2.445173   16.955961    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527383    4.908882    9.983782    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.942141    7.371263    9.938746    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376796    4.943942    9.964905    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793110    7.355173    9.933225    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.216116    8.178013   12.260188    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.811325    5.719138   12.343513    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.366455    8.192069   12.275445    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.942018    5.728504   12.324711    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.380033    6.483612   14.734515    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.787829    9.020748   14.676633    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219652    6.517873   14.646776    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.644050    9.001879   14.687292    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.400305    0.017241   17.015044    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640235    7.353015   17.109036    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542677    0.032844   17.010885    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803899    7.353090   16.959285    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364987   -0.003431    9.983511    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.787724    2.451660    9.852322    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872505   -0.031954    9.995204    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.309166    2.465070    9.883396    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704118    3.276295   12.318472    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282060    0.848776   12.304567    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.231456    3.284882   12.308057    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.821324    0.820276   12.300756    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218797    1.667926   14.614891    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627983    4.090111   14.609141    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698201    1.670933   14.636930    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120310    4.093084   14.610484    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.490722    4.916222   16.918892    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127542    2.474350   16.939634    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706821    4.883691   16.932290    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277101    2.473957   16.934838    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216030    4.942161   10.010330    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.646519    7.348091    9.943791    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716857    4.929167   10.009907    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132958    7.355648    9.964346    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530504    8.195392   12.296862    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110137    5.714510   12.316345    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.079260    8.179672   12.292971    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640674    5.705337   12.326383    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059360    6.517752   14.648092    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483633    9.004051   14.652604    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.521267    6.534187   14.631548    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.932814    9.016362   14.658868    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.693166    0.016497   17.147365    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.931417    7.354832   16.942232    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.848510    0.013849   16.981436    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129399    7.370099   16.943023    ( 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 18:03:53  -181.144224  -3.16
iter:   2 18:06:22  -187.291844  -2.42  -2.42
iter:   3 18:08:53  -180.727865  -2.87  -1.94
iter:   4 18:11:22  -180.578267  -3.70  -2.78
iter:   5 18:13:49  -180.571928c -4.48  -3.29
iter:   6 18:16:19  -180.570044c -5.15  -3.44
iter:   7 18:18:54  -180.569398c -5.49  -3.54
iter:   8 18:21:23  -180.568405c -5.45  -3.69
iter:   9 18:23:52  -180.568496c -6.07  -3.83
iter:  10 18:26:20  -180.568138c -6.41  -3.91
iter:  11 18:28:49  -180.568211c -6.21  -4.02c
iter:  12 18:31:18  -180.568151c -6.60  -4.21c
iter:  13 18:33:48  -180.568031c -6.97  -4.24c
iter:  14 18:36:18  -180.567941c -7.08  -4.34c
iter:  15 18:38:48  -180.567981c -7.18  -4.46c
iter:  16 18:41:16  -180.567804c -7.22  -4.43c
iter:  17 18:43:46  -180.567776c -7.51c -4.58c

Converged after 17 iterations.

Dipole moment: (-26.577732, 1.926044, 0.061466) |e|*Ang

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

Kinetic:       -327.659535
Potential:      +57.854422
External:        +0.000000
XC:             +95.535167
Entropy (-ST):   -3.461240
Local:           -4.567210
--------------------------
Free energy:   -182.298396
Extrapolated:  -180.567776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50567    1.41805
  0   470     -0.48807    1.34286
  0   471     -0.47916    1.30296
  0   472     -0.45911    1.20936

  1   469     -0.46719    1.24766
  1   470     -0.45523    1.19074
  1   471     -0.43506    1.09202
  1   472     -0.42283    1.03112


Fermi level: -0.41660

No gap

Forces in eV/Ang:
  0 Pd   -0.00212   -0.00179   -0.00003
  1 Pd    0.00035   -0.00780    0.00756
  2 Pd    0.00823   -0.00116    0.00133
  3 Pd    0.00853   -0.01363    0.00753
  4 Au    0.00725   -0.00440    0.00504
  5 Pd    0.01118   -0.00302   -0.00049
  6 Pd   -0.02222   -0.01693   -0.00867
  7 Pd    0.00537    0.02119    0.00290
  8 Pd   -0.00798    0.00453    0.01938
  9 Pd   -0.01974    0.00675   -0.01897
 10 Au    0.00404   -0.00598    0.01029
 11 Pd    0.02414    0.01088   -0.02660
 12 Pd    0.00388   -0.00266   -0.00789
 13 Pd   -0.00260   -0.00191   -0.01538
 14 Pd    0.00363   -0.00047    0.00149
 15 Pd    0.00535    0.01056    0.01150
 16 Pd    0.00677    0.00556    0.03210
 17 Pd    0.01190   -0.00874    0.01384
 18 Pd    0.00750    0.00567    0.02449
 19 Au    0.02541   -0.00392    0.00112
 20 Pd    0.01459   -0.01070   -0.00039
 21 Au   -0.02202    0.01091    0.00138
 22 Au   -0.00958    0.01187    0.00335
 23 Pd   -0.00063    0.01907   -0.01641
 24 Au   -0.00869   -0.00192    0.01128
 25 Pd   -0.01805   -0.02830    0.01788
 26 Au    0.02639    0.00878    0.00109
 27 Pd   -0.00260   -0.00646   -0.00912
 28 Au    0.00568    0.01253    0.01553
 29 Pd   -0.00469   -0.00714    0.02322
 30 Pd   -0.00033    0.00839    0.03824
 31 Pd    0.00049   -0.00087   -0.01529
 32 Au   -0.00936    0.00410   -0.00847
 33 Pd   -0.00073    0.00539   -0.03393
 34 Au   -0.00080   -0.00785   -0.01066
 35 Pd    0.01112    0.00374   -0.00317
 36 Pd   -0.00009   -0.00675    0.00892
 37 Pd    0.00552   -0.00253   -0.00871
 38 Pd   -0.00883   -0.00566   -0.00176
 39 Pd   -0.00257    0.00089   -0.01621
 40 Pd   -0.00472    0.00002   -0.00586
 41 Pd    0.00524    0.00659   -0.02908
 42 Pd   -0.00491   -0.00465    0.00216
 43 Pd    0.00160   -0.00192   -0.02139
 44 Pd    0.00252   -0.01219   -0.00357
 45 Pd   -0.01304    0.00345   -0.01509
 46 Pd   -0.00706   -0.01248   -0.00985
 47 Pd   -0.00775    0.01132   -0.01739
 48 Pd   -0.01089    0.01543    0.02715
 49 Pd   -0.00773   -0.00350   -0.01195
 50 Pd   -0.00022    0.01316    0.01605
 51 Pd    0.01392    0.00062   -0.00765
 52 Pd    0.00202   -0.01413   -0.00386
 53 Au   -0.01247    0.00914    0.01426
 54 Pd   -0.00559   -0.00025   -0.00204
 55 Pd    0.00803   -0.00598   -0.01417
 56 Pd   -0.01610    0.00843   -0.00328
 57 Pd    0.00746   -0.00579    0.01431
 58 Au    0.00483   -0.00371   -0.01467
 59 Au    0.00695   -0.02030    0.00003
 60 Pd   -0.00258    0.00300    0.01484
 61 Pd   -0.00658    0.00023   -0.00100
 62 Pd   -0.01155    0.01562    0.00669

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.790    56.790   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    252.617   252.617   1.1% |
Hamiltonian:                                37.716     0.149   0.0% |
 Atomic:                                    12.629    11.521   0.1% |
  XC Correction:                             1.108     1.108   0.0% |
 Calculate atomic Hamiltonians:             18.115    18.115   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 6.709     6.709   0.0% |
LCAO initialization:                       244.949     0.377   0.0% |
 LCAO eigensolver:                           9.555     0.005   0.0% |
  Calculate projections:                     0.128     0.128   0.0% |
  DenseAtomicCorrection:                     0.091     0.091   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           1.294     1.294   0.0% |
  Potential matrix:                          7.933     7.933   0.0% |
  Sum over cells:                            0.079     0.079   0.0% |
 LCAO to grid:                             232.984   232.984   1.1% |
 Set positions (LCAO WFS):                   2.033     0.426   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.175     1.175   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.008     1.008   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               21290.261   828.703   3.8% |-|
 Davidson:                               18142.241  3410.557  15.5% |-----|
  Apply H:                                1592.823  1561.372   7.1% |--|
   HMM T:                                   31.450    31.450   0.1% |
  Subspace diag:                          2972.036     0.049   0.0% |
   calc_h_matrix:                         2131.122   561.210   2.6% ||
    Apply H:                              1569.912  1534.533   7.0% |--|
     HMM T:                                 35.379    35.379   0.2% |
   diagonalize:                             59.059    59.059   0.3% |
   rotate_psi:                             781.805   781.805   3.6% ||
  calc. matrices:                         6466.669  3294.167  15.0% |-----|
   Apply H:                               3172.502  3109.834  14.2% |-----|
    HMM T:                                  62.668    62.668   0.3% |
  diagonalize:                            2308.346  2308.346  10.5% |---|
  rotate_psi:                             1391.811  1391.811   6.3% |--|
 Density:                                 1442.658     0.010   0.0% |
  Atomic density matrices:                   3.097     3.097   0.0% |
  Mix:                                     546.709   546.709   2.5% ||
  Multipole moments:                         0.189     0.189   0.0% |
  Pseudo density:                          892.653   892.644   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              812.802     3.776   0.0% |
  Atomic:                                  225.690   199.108   0.9% |
   XC Correction:                           26.582    26.582   0.1% |
  Calculate atomic Hamiltonians:           424.812   424.812   1.9% ||
  Communicate:                               0.079     0.079   0.0% |
  Poisson:                                   2.023     2.023   0.0% |
  XC 3D grid:                              156.422   156.422   0.7% |
 Orthonormalize:                            63.857     0.003   0.0% |
  calc_s_matrix:                            10.777    10.777   0.0% |
  inverse-cholesky:                          1.248     1.248   0.0% |
  projections:                              35.679    35.679   0.2% |
  rotate_psi_s:                             16.149    16.149   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      87.638    87.638   0.4% |
-------------------------------------------------------------------
Total:                                             21971.054 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 18:44:26 2023
