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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 12:27:31 2023
Arch:   x86_64
Pid:    34284
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: 252.94 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 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 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     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 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 Pd     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 Au     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 12:35:42  -236.132688
iter:   2 12:38:49  -219.742084  -1.29  -1.20
iter:   3 12:41:59  -228.712995  -1.37  -1.27
iter:   4 12:45:08  -209.816823  -1.16  -1.26
iter:   5 12:48:18  -196.932829  -0.77  -1.37
iter:   6 12:51:31  -189.074567  -1.84  -1.71
iter:   7 12:54:43  -184.680276  -2.03  -1.79
iter:   8 12:57:56  -183.245134  -2.29  -1.85
iter:   9 13:01:09  -183.382656  -2.23  -1.95
iter:  10 13:04:21  -182.547346  -2.56  -2.05
iter:  11 13:07:32  -182.142985  -3.24  -2.12
iter:  12 13:10:44  -181.874979  -3.04  -2.18
iter:  13 13:13:55  -181.709565c -2.89  -2.28
iter:  14 13:17:05  -181.681221c -3.29  -2.39
iter:  15 13:20:16  -181.690400c -3.67  -2.48
iter:  16 13:23:27  -181.731163c -3.65  -2.55
iter:  17 13:26:41  -181.609898c -3.79  -2.53
iter:  18 13:29:59  -181.561095c -3.72  -2.69
iter:  19 13:33:12  -181.552521c -4.38  -2.92
iter:  20 13:36:38  -181.547727c -4.76  -3.01
iter:  21 13:39:53  -181.547077c -4.51  -3.09
iter:  22 13:43:03  -181.551851c -4.68  -3.16
iter:  23 13:46:22  -181.541209c -4.99  -3.12
iter:  24 13:49:34  -181.538788c -5.41  -3.37
iter:  25 13:52:43  -181.538625c -5.62  -3.44
iter:  26 13:55:53  -181.538434c -5.80  -3.50
iter:  27 13:59:03  -181.538689c -5.95  -3.53
iter:  28 14:02:13  -181.538784c -5.98  -3.55
iter:  29 14:05:24  -181.539133c -6.06  -3.53
iter:  30 14:08:33  -181.538571c -6.28  -3.61
iter:  31 14:11:44  -181.538766c -6.08  -3.66
iter:  32 14:14:54  -181.538869c -6.30  -3.76
iter:  33 14:18:04  -181.538982c -6.61  -3.81
iter:  34 14:21:15  -181.538864c -6.82  -3.90
iter:  35 14:24:24  -181.539231c -6.60  -3.89
iter:  36 14:27:33  -181.538795c -6.65  -3.97
iter:  37 14:30:43  -181.538744c -6.71  -4.11c
iter:  38 14:33:59  -181.538727c -7.17  -4.23c
iter:  39 14:37:15  -181.538717c -7.43c -4.28c

Converged after 39 iterations.

Dipole moment: (-33.904420, 0.134939, 0.044863) |e|*Ang

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

Kinetic:       -313.079068
Potential:      +44.088255
External:        +0.000000
XC:             +93.643028
Entropy (-ST):   -3.528688
Local:           -4.426589
--------------------------
Free energy:   -183.303061
Extrapolated:  -181.538717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50696    1.47279
  0   470     -0.49466    1.42370
  0   471     -0.48005    1.36193
  0   472     -0.45174    1.23321

  1   469     -0.44501    1.20115
  1   470     -0.42531    1.10505
  1   471     -0.40313    0.99453
  1   472     -0.38534    0.90584


Fermi level: -0.40422

No gap

Forces in eV/Ang:
  0 Pd    0.07373    0.22988   -0.05229
  1 Pd   -0.09045   -0.08799   -0.04062
  2 Pd    0.01143   -0.02310    0.08703
  3 Pd    0.09536   -0.03692   -0.01991
  4 Pd    0.23516   -0.05340   -0.05176
  5 Pd    0.09305   -0.16545    0.04505
  6 Au   -0.03240   -0.27424   -0.25854
  7 Pd   -0.00286    0.01632    0.06210
  8 Pd   -0.05187   -0.23498    0.06130
  9 Au    0.49031    0.06269    0.38122
 10 Pd    0.09976   -0.09321   -0.02554
 11 Pd   -0.17890    0.11674    0.12378
 12 Pd   -0.20950    0.13728   -0.10088
 13 Pd   -0.07431   -0.07122   -0.22996
 14 Pd    0.00422   -0.21487   -0.12154
 15 Pd    0.02496   -0.06414   -0.18155
 16 Au   -0.10473   -0.06411   -0.62547
 17 Pd   -0.04294   -0.13075    0.01560
 18 Pd    0.15107    0.06919   -0.07695
 19 Pd    0.19464    0.02716    0.07982
 20 Pd    0.00388   -0.08450    0.23595
 21 Au    0.14925    0.10941    0.18364
 22 Pd    0.16917   -0.03670    0.06930
 23 Pd    0.23693   -0.17861    0.14608
 24 Pd    0.20584   -0.04770   -0.06718
 25 Pd   -0.16565    0.13953   -0.05500
 26 Pd   -0.02985    0.01268   -0.10406
 27 Pd   -0.05923    0.13327   -0.13226
 28 Pd   -0.22342    0.12860   -0.09381
 29 Pd    0.13156    0.00389   -0.10265
 30 Pd    0.19600   -0.06764   -0.21723
 31 Pd    0.00373    0.00263    0.11765
 32 Pd   -0.08104   -0.13643    0.08437
 33 Pd   -0.08870    0.14203    0.07662
 34 Pd    0.08610   -0.13502    0.10174
 35 Pd   -0.16365   -0.20576   -0.09982
 36 Pd   -0.09099    0.14865    0.05829
 37 Pd   -0.05742   -0.18310   -0.00938
 38 Pd    0.00579    0.00327    0.02812
 39 Pd   -0.25277   -0.18978   -0.23998
 40 Au   -0.19739    0.09346   -0.42026
 41 Pd    0.18190   -0.11269   -0.37713
 42 Pd   -0.03324   -0.18996   -0.11379
 43 Au    0.24109   -0.25327    0.43260
 44 Pd    0.20486   -0.13143    0.00964
 45 Au   -0.12795    0.06243    0.67288
 46 Au   -0.22684   -0.13627    0.64630
 47 Au   -0.00432    0.01041   -0.41322
 48 Pd    0.04533    0.15860    0.06783
 49 Pd    0.04067   -0.03613   -0.04524
 50 Pd   -0.13117    0.09432   -0.04703
 51 Pd   -0.21859    0.22056    0.18562
 52 Au   -0.13399    0.21152    0.00083
 53 Pd   -0.07350    0.14883    0.03679
 54 Pd   -0.05592    0.14016    0.03133
 55 Pd   -0.13946    0.29191   -0.21619
 56 Pd   -0.03362    0.16087   -0.20075
 57 Pd    0.07777    0.15539   -0.27016
 58 Pd   -0.14263    0.07287   -0.27534
 59 Au    0.19774   -0.02874    0.44911
 60 Au    0.26014   -0.10971    0.29251
 61 Pd   -0.20641    0.14469    0.01788
 62 Au   -0.18831    0.32650    0.46780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709644    0.022988    9.994771    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111991    2.448573    9.995938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540944   -0.002310   10.008703    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968101    2.453680    9.998009    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400845    3.271156   12.311656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967870    0.802579   12.321338    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536561    3.249072   12.290979    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120750    0.820756   12.323042    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534613    1.614750   14.639795    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.007596    4.101889   14.671788    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387305    1.628927   14.631112    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778204    4.107294   14.646043    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193908    4.928472   16.940410    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788662    2.450250   16.927502    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958987    2.435885   16.938344    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542296    4.908330    9.981845    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.948092    7.365705    9.937453    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.373036    4.901669   10.001560    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.811201    7.379036    9.992305    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.234322    8.193956   12.324815    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796481    5.725418   12.340427    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.392254    8.202182   12.335197    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975482    5.730198   12.323763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.401022    6.535132   14.648273    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.816678    9.005594   14.626947    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198293    6.566945   14.628165    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630638    9.011632   14.623260    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371406    0.013327   16.937272    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611281    7.384976   16.941117    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552957    0.000389   16.940233    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.815694    7.365352   16.928775    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377702    0.000263   10.011765    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787990    2.443729   10.008437    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855873    0.014203   10.007662    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292117    2.443870   10.010174    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.685907    3.255920   12.306851    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274409    0.833989   12.322662    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209116    3.258186   12.315895    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796673    0.819451   12.319645    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.189581    1.619270   14.609667    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.613884    4.104966   14.591639    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.720461    1.626979   14.595952    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117712    4.076624   14.622286    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.563909    4.889417   16.993758    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.141522    2.444229   16.951462    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.689477    4.920988   17.017786    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.260824    2.443745   17.015128    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214426    4.915785    9.958678    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638155    7.387977   10.006783    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706339    4.911131    9.995476    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.107919    7.381548    9.995297    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.517941    8.213296   12.335395    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.107637    5.755020   12.316915    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045037    8.206123   12.320511    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628031    5.747885   12.319965    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.038441    6.582183   14.612047    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467790    9.026451   14.613590    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547577    6.568531   14.606649    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.944302    9.017651   14.606131    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.722046   -0.002874   16.995408    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.984579    7.361145   16.979748    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.844102    0.014469   16.952286    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.102205    7.404766   16.997278    ( 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 14:41:51  -192.395001  -1.43
iter:   2 14:44:56  -193.548650  -1.54  -1.83
iter:   3 14:48:08  -189.541384  -1.92  -1.83
iter:   4 14:51:22  -183.150227  -2.40  -1.90
iter:   5 14:54:34  -182.183306  -2.95  -2.27
iter:   6 14:57:45  -182.033916  -3.34  -2.49
iter:   7 15:00:54  -181.955958c -3.66  -2.58
iter:   8 15:04:05  -181.911737c -3.86  -2.71
iter:   9 15:07:18  -181.901324c -3.82  -2.84
iter:  10 15:10:29  -181.890346c -4.24  -2.94
iter:  11 15:13:40  -181.883844c -4.86  -3.07
iter:  12 15:16:52  -181.881281c -5.15  -3.14
iter:  13 15:20:02  -181.884648c -4.94  -3.18
iter:  14 15:23:14  -181.878538c -5.05  -3.20
iter:  15 15:26:27  -181.878356c -5.15  -3.35
iter:  16 15:29:36  -181.879061c -5.52  -3.41
iter:  17 15:32:45  -181.877748c -5.69  -3.44
iter:  18 15:35:53  -181.877245c -5.78  -3.55
iter:  19 15:39:10  -181.878096c -5.59  -3.60
iter:  20 15:42:28  -181.876876c -5.97  -3.62
iter:  21 15:45:39  -181.876685c -6.21  -3.77
iter:  22 15:48:44  -181.877190c -6.20  -3.82
iter:  23 15:51:51  -181.876683c -6.23  -3.82
iter:  24 15:55:03  -181.876559c -6.52  -3.96
iter:  25 15:58:17  -181.876735c -6.73  -4.01c
iter:  26 16:01:28  -181.876577c -6.87  -4.04c
iter:  27 16:04:33  -181.876607c -7.01  -4.10c
iter:  28 16:07:43  -181.876860c -6.96  -4.15c
iter:  29 16:10:54  -181.876741c -7.12  -4.13c
iter:  30 16:14:06  -181.876723c -7.38  -4.27c
iter:  31 16:17:17  -181.876864c -7.58c -4.31c

Converged after 31 iterations.

Dipole moment: (-34.142887, -2.928574, 0.036416) |e|*Ang

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

Kinetic:       -327.620123
Potential:      +56.259024
External:        +0.000000
XC:             +95.619833
Entropy (-ST):   -3.528622
Local:           -4.371287
--------------------------
Free energy:   -183.641175
Extrapolated:  -181.876864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51126    1.46368
  0   470     -0.50045    1.42019
  0   471     -0.48537    1.35623
  0   472     -0.45740    1.22856

  1   469     -0.44853    1.18612
  1   470     -0.43169    1.10376
  1   471     -0.40679    0.97964
  1   472     -0.39397    0.91574


Fermi level: -0.41086

No gap

Forces in eV/Ang:
  0 Pd    0.00892    0.03948    0.02217
  1 Pd   -0.03487   -0.04566   -0.09150
  2 Pd    0.00572    0.02047    0.08319
  3 Pd    0.05363   -0.06272   -0.03291
  4 Pd    0.03880   -0.05636    0.04133
  5 Pd    0.05917   -0.01648    0.03920
  6 Au    0.08951    0.02348    0.03812
  7 Pd    0.04012   -0.06352   -0.02995
  8 Pd    0.08295   -0.01781   -0.05767
  9 Au   -0.00255   -0.02538    0.13185
 10 Pd   -0.03436   -0.03379   -0.09861
 11 Pd    0.04700   -0.00336    0.09969
 12 Pd   -0.08556    0.02838   -0.13898
 13 Pd   -0.06362    0.00762   -0.17153
 14 Pd    0.02306   -0.18198   -0.05381
 15 Pd   -0.01302   -0.02955   -0.05685
 16 Au   -0.01100    0.04412   -0.20361
 17 Pd   -0.00012   -0.03851    0.04405
 18 Pd    0.02572    0.03738    0.05129
 19 Pd    0.06077   -0.00118   -0.00384
 20 Pd    0.08349   -0.04826   -0.00730
 21 Au   -0.03352   -0.02697   -0.13772
 22 Pd    0.03035   -0.00471   -0.03606
 23 Pd    0.05634    0.04095    0.14614
 24 Pd    0.01841   -0.00726    0.05673
 25 Pd   -0.01944    0.05226   -0.06397
 26 Pd    0.02090    0.03048   -0.03337
 27 Pd   -0.06685    0.06185   -0.11888
 28 Pd   -0.09049    0.06374   -0.10300
 29 Pd    0.08176   -0.03262   -0.04297
 30 Pd    0.10388   -0.00170   -0.10553
 31 Pd   -0.00213    0.01128    0.06898
 32 Pd   -0.01107   -0.06506    0.02475
 33 Pd   -0.01447    0.03556    0.07160
 34 Pd    0.00069   -0.04221    0.01529
 35 Pd   -0.03906    0.00909   -0.11772
 36 Pd   -0.04631   -0.01033   -0.03621
 37 Pd   -0.08666   -0.00277   -0.13387
 38 Pd   -0.05431    0.01112   -0.04742
 39 Pd    0.00387    0.02834   -0.00524
 40 Au   -0.01822   -0.04862    0.14797
 41 Pd   -0.05967   -0.06615    0.06623
 42 Pd    0.03948    0.00824    0.04666
 43 Au   -0.00774    0.01276    0.13710
 44 Pd   -0.00238   -0.04674   -0.04352
 45 Au   -0.05469    0.00187    0.18912
 46 Au   -0.03291    0.01800    0.13991
 47 Au    0.00208   -0.01609   -0.16155
 48 Pd    0.03308    0.06731    0.04763
 49 Pd    0.01377   -0.02048    0.00211
 50 Pd   -0.05329    0.06810   -0.01162
 51 Pd    0.00320    0.07747   -0.13285
 52 Au    0.02106   -0.05157   -0.07124
 53 Pd   -0.02791    0.11027   -0.02717
 54 Pd   -0.10480    0.05069   -0.15816
 55 Pd   -0.02103    0.08518    0.12496
 56 Pd   -0.07223   -0.00302    0.02382
 57 Pd    0.02615    0.00410    0.14224
 58 Pd    0.03286    0.02802    0.10015
 59 Au    0.04097   -0.01007    0.12602
 60 Au    0.03316   -0.02095    0.05353
 61 Pd   -0.03310    0.00199   -0.06252
 62 Au   -0.00666    0.02770    0.13374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711859    0.031270    9.996570    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106446    2.441791    9.984480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541800   -0.000253   10.019909    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975942    2.445683    9.993805    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.409131    3.263652   12.315730    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976329    0.798029   12.326682    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.546636    3.247536   12.291421    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125450    0.813502   12.320478    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543606    1.608949   14.633940    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.015003    4.099874   14.693373    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384811    1.623465   14.619050    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780949    4.108733   14.659777    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.180497    4.933986   16.922390    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779972    2.450030   16.903603    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961780    2.410989   16.930070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541149    4.903828    9.972269    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.945145    7.369914    9.903542    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372346    4.895059   10.007014    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.816617    7.384544    9.997159    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.244568    8.194244   12.325616    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.806414    5.718382   12.343274    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.390637    8.200713   12.321799    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.981731    5.729064   12.320589    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.411410    6.537165   14.667850    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.822092    9.003985   14.632598    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193390    6.575318   14.619735    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632639    9.015436   14.617677    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.362570    0.022736   16.921136    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.597067    7.394535   16.927462    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.564694   -0.003408   16.933538    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.831059    7.364087   16.912881    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377509    0.001638   10.021771    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785406    2.433890   10.012690    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852767    0.020641   10.017333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.293552    2.436755   10.013581    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.678715    3.253759   12.291362    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.267502    0.835104   12.319297    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197966    3.254979   12.299918    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790342    0.820817   12.314479    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.186065    1.619637   14.605274    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.608625    4.100686   14.602527    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716266    1.617384   14.597854    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121857    4.074612   14.626014    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.566785    4.886943   17.016770    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.144461    2.436635   16.946468    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.680997    4.922191   17.050728    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.253366    2.443731   17.041834    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214603    4.914047    9.933078    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642780    7.398430   10.013481    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708606    4.908142    9.995015    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.099556    7.391084    9.993183    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.514883    8.225924   12.322604    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.108020    5.752248   12.308505    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.040581    8.221502   12.317876    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.614759    5.756082   12.301756    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.033762    6.596844   14.623423    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.458721    9.028623   14.613250    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551893    6.571460   14.619220    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.945945    9.022109   14.613644    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.729999   -0.004517   17.017370    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.992590    7.356943   16.990677    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.836943    0.016979   16.945175    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.098457    7.413176   17.020448    ( 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 16:22:00  -184.986044  -2.02
iter:   2 16:25:12  -183.752728  -2.12  -2.11
iter:   3 16:28:20  -184.218251  -2.60  -2.26
iter:   4 16:31:28  -182.098254  -3.11  -2.13
iter:   5 16:34:45  -181.974743  -3.93  -2.69
iter:   6 16:38:04  -181.956459c -4.11  -2.94
iter:   7 16:41:23  -181.950053c -4.62  -3.01
iter:   8 16:44:42  -181.942227c -4.36  -3.10
iter:   9 16:48:00  -181.941649c -4.71  -3.25
iter:  10 16:51:22  -181.942124c -5.01  -3.31
iter:  11 16:54:44  -181.938771c -5.51  -3.37
iter:  12 16:58:03  -181.938320c -5.78  -3.47
iter:  13 17:01:20  -181.937825c -5.41  -3.55
iter:  14 17:04:33  -181.938284c -5.74  -3.65
iter:  15 17:07:45  -181.937813c -6.09  -3.71
iter:  16 17:10:59  -181.938159c -6.29  -3.77
iter:  17 17:14:16  -181.937768c -6.11  -3.78
iter:  18 17:17:33  -181.937747c -6.20  -3.83
iter:  19 17:20:49  -181.937441c -6.36  -4.01c
iter:  20 17:24:05  -181.937587c -6.65  -4.14c
iter:  21 17:27:22  -181.937402c -6.98  -4.16c
iter:  22 17:30:43  -181.937495c -7.05  -4.25c
iter:  23 17:34:05  -181.937369c -6.87  -4.27c
iter:  24 17:37:25  -181.937438c -7.22  -4.33c
iter:  25 17:40:45  -181.937403c -7.64c -4.46c

Converged after 25 iterations.

Dipole moment: (-35.102431, -4.317988, 0.031440) |e|*Ang

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

Kinetic:       -329.477672
Potential:      +57.692082
External:        +0.000000
XC:             +96.058540
Entropy (-ST):   -3.523816
Local:           -4.448445
--------------------------
Free energy:   -183.699311
Extrapolated:  -181.937403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51492    1.46317
  0   470     -0.50311    1.41555
  0   471     -0.48872    1.35433
  0   472     -0.45944    1.22030

  1   469     -0.45053    1.17749
  1   470     -0.43491    1.10096
  1   471     -0.40837    0.96864
  1   472     -0.39818    0.91783


Fermi level: -0.41465

No gap

Forces in eV/Ang:
  0 Pd   -0.01364   -0.02965   -0.00662
  1 Pd    0.03544    0.00172   -0.04496
  2 Pd    0.00966    0.02988    0.03476
  3 Pd   -0.00027   -0.03309   -0.01161
  4 Pd   -0.04435    0.01806    0.07452
  5 Pd   -0.01887    0.06706   -0.00438
  6 Au    0.03583    0.03790    0.02433
  7 Pd    0.01502   -0.00549    0.01549
  8 Pd    0.00325    0.04016   -0.07676
  9 Au   -0.05316    0.03701    0.03690
 10 Pd   -0.01337    0.02391   -0.10878
 11 Pd    0.02117   -0.00785   -0.01827
 12 Pd   -0.02127   -0.00064   -0.04470
 13 Pd   -0.03032    0.01308   -0.07655
 14 Pd   -0.02519   -0.06427    0.01786
 15 Pd   -0.00289   -0.01545   -0.01496
 16 Au    0.00109    0.01579   -0.08809
 17 Pd    0.00906    0.00158    0.04437
 18 Pd   -0.00405    0.00002    0.03853
 19 Pd   -0.04912    0.01203    0.00468
 20 Pd    0.00710   -0.01680   -0.04394
 21 Au   -0.05465   -0.06895   -0.03304
 22 Pd   -0.00104    0.03190    0.00548
 23 Pd   -0.04306    0.03719    0.00448
 24 Pd   -0.06587    0.03806   -0.00897
 25 Pd    0.07660   -0.02294   -0.11255
 26 Pd   -0.00354    0.00494   -0.03542
 27 Pd    0.00123   -0.01785   -0.03883
 28 Pd    0.02341   -0.00556   -0.03346
 29 Pd   -0.00504   -0.01586    0.01181
 30 Pd    0.00999    0.03222    0.02966
 31 Pd   -0.00992    0.01705   -0.02922
 32 Pd    0.00510   -0.00316   -0.05274
 33 Pd    0.01338   -0.00693   -0.01578
 34 Pd   -0.03123    0.00528   -0.06149
 35 Pd    0.01261    0.04103    0.03232
 36 Pd    0.00418   -0.03186    0.02372
 37 Pd    0.00294    0.06275   -0.03630
 38 Pd   -0.00394    0.00734    0.01347
 39 Pd    0.05492    0.04608    0.00346
 40 Au    0.09387   -0.00826    0.03217
 41 Pd   -0.04965    0.00084    0.09012
 42 Pd   -0.01174    0.04968    0.05561
 43 Au   -0.05987    0.00555    0.07038
 44 Pd   -0.03503    0.00178   -0.04694
 45 Au   -0.01576    0.00724    0.06520
 46 Au   -0.00421    0.01829    0.05485
 47 Au   -0.00240   -0.01010   -0.11358
 48 Pd    0.00768    0.01210   -0.02508
 49 Pd   -0.00416    0.00072   -0.03237
 50 Pd   -0.00214    0.01768   -0.01709
 51 Pd    0.05107   -0.05774   -0.05338
 52 Au    0.01358    0.00591    0.05012
 53 Pd    0.05286   -0.05321    0.02387
 54 Pd    0.00585   -0.04678   -0.02987
 55 Pd    0.02704   -0.07301    0.06567
 56 Pd    0.02430   -0.06063    0.02588
 57 Pd   -0.00743   -0.01112    0.09537
 58 Pd    0.04640   -0.02595    0.07614
 59 Au   -0.00382   -0.00979    0.06713
 60 Au   -0.00789    0.01566    0.04613
 61 Pd    0.02235   -0.02025   -0.04133
 62 Au   -0.00047   -0.03109    0.06823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711164    0.031013    9.995950    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108840    2.439805    9.975908    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543248    0.003763   10.027429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978413    2.439448    9.991224    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.407124    3.263642   12.325507    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976695    0.804104   12.327752    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.553365    3.250276   12.293106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128448    0.811077   12.322028    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546015    1.611083   14.623489    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.013059    4.104169   14.705356    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383087    1.624471   14.602684    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783261    4.108769   14.661722    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.173396    4.936042   16.911857    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773696    2.451179   16.887036    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959467    2.395733   16.929478    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540639    4.900473    9.967057    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.943971    7.372557    9.880932    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.373039    4.892874   10.013853    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.818308    7.386316   10.002648    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.242269    8.195916   12.326810    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809824    5.714110   12.339935    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.384407    8.192578   12.315363    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.984094    5.732440   12.320811    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.410103    6.541235   14.674154    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.816594    9.007927   14.632597    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.200527    6.575416   14.603682    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632563    9.017070   14.611419    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360155    0.023681   16.911627    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.595093    7.396979   16.919439    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.567772   -0.006273   16.932717    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837220    7.367303   16.911268    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376280    0.004065   10.021409    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.784935    2.430278   10.007841    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.853124    0.022196   10.018294    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290596    2.434866   10.007551    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.677540    3.257080   12.290796    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.265766    0.832322   12.321617    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.195177    3.260781   12.291407    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788284    0.822071   12.314942    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.190473    1.624298   14.603301    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.617594    4.099093   14.606965    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710156    1.614444   14.607240    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121318    4.079101   14.633087    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.561554    4.885642   17.033439    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.142058    2.434218   16.939569    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.676253    4.923704   17.070574    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.249754    2.445218   17.058697    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214336    4.912437    9.910627    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.645127    7.403397   10.012514    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708897    4.907276    9.990742    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.096470    7.396152    9.990328    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.519122    8.223327   12.313873    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.109051    5.753378   12.312429    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045449    8.219773   12.320287    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.611789    5.753255   12.293669    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.035101    6.593296   14.633119    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459172    9.022696   14.615230    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552505    6.571684   14.632527    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.951220    9.020492   14.623309    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.732612   -0.006272   17.033467    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.995056    7.357186   17.000592    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.836727    0.015935   16.938458    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.096447    7.413288   17.037083    ( 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 17:45:27  -182.171523  -2.72
iter:   2 17:48:46  -182.153281  -3.17  -2.67
iter:   3 17:52:02  -182.156327c -3.61  -2.72
iter:   4 17:55:20  -181.977736c -4.10  -2.64
iter:   5 17:58:38  -181.969813c -4.78  -3.16
iter:   6 18:01:55  -181.966956c -4.93  -3.31
iter:   7 18:05:04  -181.965581c -5.09  -3.44
iter:   8 18:08:18  -181.964897c -5.31  -3.56
iter:   9 18:11:33  -181.965019c -5.72  -3.67
iter:  10 18:14:47  -181.965647c -5.58  -3.72
iter:  11 18:17:59  -181.964862c -5.97  -3.80
iter:  12 18:21:12  -181.964852c -6.19  -3.79
iter:  13 18:24:30  -181.964680c -6.54  -4.04c
iter:  14 18:27:41  -181.964566c -6.66  -4.11c
iter:  15 18:30:52  -181.964516c -6.79  -4.20c
iter:  16 18:34:02  -181.964500c -6.93  -4.28c
iter:  17 18:37:12  -181.964368c -7.18  -4.32c
iter:  18 18:40:24  -181.964424c -7.27  -4.37c
iter:  19 18:43:37  -181.964367c -7.44c -4.47c

Converged after 19 iterations.

Dipole moment: (-36.654863, -4.507569, 0.031850) |e|*Ang

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

Kinetic:       -332.065159
Potential:      +59.815971
External:        +0.000000
XC:             +96.511162
Entropy (-ST):   -3.516256
Local:           -4.468213
--------------------------
Free energy:   -183.722495
Extrapolated:  -181.964367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51529    1.45567
  0   470     -0.50415    1.41045
  0   471     -0.49036    1.35151
  0   472     -0.46080    1.21591

  1   469     -0.45158    1.17158
  1   470     -0.43635    1.09685
  1   471     -0.41004    0.96562
  1   472     -0.40038    0.91747


Fermi level: -0.41692

No gap

Forces in eV/Ang:
  0 Pd   -0.00601   -0.02309    0.00087
  1 Pd    0.02490    0.01808    0.01068
  2 Pd   -0.00213    0.00783   -0.00364
  3 Pd   -0.00990    0.01763   -0.00912
  4 Pd   -0.03279    0.05893    0.00939
  5 Pd   -0.01671    0.01280   -0.04481
  6 Au   -0.04165    0.06335   -0.00685
  7 Pd   -0.05833    0.04030    0.01342
  8 Pd   -0.04455    0.04919   -0.01435
  9 Au   -0.04589    0.04577    0.03394
 10 Pd    0.00539    0.01813   -0.02152
 11 Pd    0.00383    0.02775   -0.07717
 12 Pd    0.00974    0.00335   -0.01444
 13 Pd   -0.01167   -0.00681   -0.01939
 14 Pd   -0.04459    0.00585    0.01308
 15 Pd    0.00583    0.00550    0.01860
 16 Au    0.00252   -0.02270   -0.03826
 17 Pd   -0.00246    0.00868    0.02964
 18 Pd   -0.00506   -0.01731    0.00401
 19 Pd   -0.04110    0.01010   -0.00923
 20 Pd   -0.02010   -0.00469   -0.04804
 21 Au   -0.03307   -0.01752    0.01025
 22 Pd   -0.03692    0.01894    0.01114
 23 Pd   -0.02195    0.01168   -0.03171
 24 Pd   -0.05548    0.01871   -0.01001
 25 Pd    0.03128   -0.02403   -0.04784
 26 Pd   -0.01227   -0.01025   -0.03014
 27 Pd    0.03777   -0.03772   -0.01841
 28 Pd    0.04410   -0.03398   -0.00875
 29 Pd   -0.04303    0.00144    0.00314
 30 Pd   -0.01050    0.02465    0.02110
 31 Pd   -0.00127    0.00256   -0.03667
 32 Pd   -0.00343    0.02791   -0.03704
 33 Pd    0.01159   -0.01355   -0.03067
 34 Pd   -0.00377    0.01578   -0.03631
 35 Pd    0.04988   -0.00544    0.02843
 36 Pd    0.03221   -0.00625    0.02573
 37 Pd    0.04286    0.04103   -0.01287
 38 Pd    0.04360   -0.01288    0.00506
 39 Pd    0.04998    0.01845   -0.00565
 40 Au    0.05761   -0.00714    0.00842
 41 Pd   -0.01696    0.02633    0.05306
 42 Pd    0.00171    0.03358    0.04300
 43 Au   -0.04986   -0.00684    0.03338
 44 Pd   -0.03487    0.01092   -0.03023
 45 Au   -0.01410   -0.00479    0.02783
 46 Au   -0.00623    0.00961    0.01815
 47 Au   -0.00010    0.00761   -0.06037
 48 Pd   -0.01020   -0.01245   -0.02503
 49 Pd    0.00202    0.00656   -0.01494
 50 Pd    0.01833   -0.02221   -0.00922
 51 Pd    0.04767   -0.06765    0.01314
 52 Au    0.02149   -0.00546    0.02959
 53 Pd    0.02714   -0.06260    0.01982
 54 Pd    0.04532   -0.05154   -0.02587
 55 Pd    0.04724   -0.07717    0.03341
 56 Pd    0.06270   -0.04556    0.00340
 57 Pd   -0.01541   -0.00605    0.06349
 58 Pd    0.01976   -0.03412    0.02268
 59 Au   -0.01481    0.00792    0.03776
 60 Au   -0.02520    0.00555    0.03870
 61 Pd    0.02303   -0.00938   -0.01871
 62 Au    0.00924   -0.02670    0.03354

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710333    0.028799    9.996150    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112743    2.440557    9.971861    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543684    0.007064   10.032085    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979337    2.438107    9.987940    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.402652    3.271490   12.331862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975774    0.807855   12.322169    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551534    3.261062   12.292826    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121451    0.815034   12.324320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541702    1.618624   14.615749    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.006410    4.112784   14.719670    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382748    1.626741   14.590186    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785337    4.113387   14.652975    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.169469    4.938439   16.901858    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.767630    2.450560   16.872635    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.952020    2.385654   16.929768    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541126    4.899091    9.966015    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.943331    7.370891    9.859193    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372821    4.892101   10.022379    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.819220    7.385362   10.006483    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.236728    8.198257   12.326019    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809931    5.710286   12.331526    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.376300    8.186122   12.311807    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980459    5.736628   12.322072    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.408006    6.545155   14.675424    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806572    9.012233   14.632056    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.207554    6.573222   14.587859    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630974    9.016851   14.603036    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363432    0.019892   16.901783    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.598569    7.394439   16.912186    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.564481   -0.007952   16.931643    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.840983    7.372292   16.910995    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.375525    0.005745   10.017338    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783728    2.431322   10.000766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.854523    0.021908   10.015662    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289014    2.435239    9.999934    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.683535    3.257244   12.292188    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.268811    0.830369   12.326016    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.198671    3.269074   12.282884    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793080    0.820837   12.314993    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199516    1.629224   14.600780    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.629451    4.096524   14.612134    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704154    1.615571   14.619859    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122109    4.085889   14.643486    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.552063    4.883566   17.049913    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.136122    2.433521   16.931009    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.670495    4.923816   17.089333    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.245891    2.447347   17.073547    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214239    4.912630    9.887010    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.645367    7.405457   10.009407    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709748    4.907391    9.986509    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.096508    7.396561    9.987290    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527817    8.213942   12.309905    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.112916    5.752505   12.317195    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050949    8.212045   12.323933    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.615207    5.745485   12.282889    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042205    6.582388   14.644518    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467522    9.013453   14.616537    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551140    6.571366   14.650378    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956844    9.015281   14.632315    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.732850   -0.006076   17.050192    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.993619    7.357392   17.012837    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.838935    0.014483   16.931393    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.096357    7.410691   17.053598    ( 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 18:48:18  -182.294501  -2.59
iter:   2 18:51:32  -182.169793  -3.03  -2.57
iter:   3 18:54:45  -182.225355c -3.55  -2.73
iter:   4 18:57:57  -182.011358c -3.96  -2.60
iter:   5 19:01:10  -181.991800c -4.67  -3.00
iter:   6 19:04:21  -181.986596c -4.71  -3.21
iter:   7 19:07:33  -181.985140c -4.97  -3.36
iter:   8 19:10:47  -181.985008c -5.32  -3.49
iter:   9 19:14:01  -181.984653c -5.54  -3.58
iter:  10 19:17:08  -181.987325c -5.38  -3.59
iter:  11 19:20:18  -181.984358c -5.63  -3.52
iter:  12 19:23:30  -181.983989c -6.12  -3.76
iter:  13 19:26:40  -181.983939c -6.39  -3.85
iter:  14 19:29:51  -181.983928c -6.52  -3.92
iter:  15 19:33:00  -181.983711c -6.55  -4.01c
iter:  16 19:36:08  -181.983985c -6.48  -4.02c
iter:  17 19:39:16  -181.983653c -6.82  -4.03c
iter:  18 19:42:21  -181.983556c -6.98  -4.22c
iter:  19 19:45:33  -181.983579c -7.14  -4.33c
iter:  20 19:48:42  -181.983580c -7.12  -4.39c
iter:  21 19:51:48  -181.983519c -7.41c -4.47c

Converged after 21 iterations.

Dipole moment: (-38.772650, -4.392829, 0.031881) |e|*Ang

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

Kinetic:       -334.226472
Potential:      +61.543670
External:        +0.000000
XC:             +96.933161
Entropy (-ST):   -3.508492
Local:           -4.479632
--------------------------
Free energy:   -183.737765
Extrapolated:  -181.983519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51561    1.45044
  0   470     -0.50510    1.40762
  0   471     -0.49152    1.34944
  0   472     -0.46158    1.21188

  1   469     -0.45194    1.16537
  1   470     -0.43662    1.09008
  1   471     -0.41160    0.96525
  1   472     -0.40164    0.91562


Fermi level: -0.41855

No gap

Forces in eV/Ang:
  0 Pd   -0.00351   -0.01212    0.00641
  1 Pd    0.00373    0.01345    0.02468
  2 Pd   -0.01092   -0.00796   -0.01670
  3 Pd   -0.00997    0.03758    0.01363
  4 Pd   -0.02155    0.01843   -0.02637
  5 Pd   -0.00844   -0.00002   -0.03411
  6 Au   -0.01576   -0.00062    0.00015
  7 Pd   -0.04447    0.03211    0.00939
  8 Pd   -0.02683    0.01315    0.00390
  9 Au    0.01149    0.00963    0.01151
 10 Pd    0.00188    0.00214    0.02066
 11 Pd   -0.00464    0.02356   -0.08147
 12 Pd    0.01497    0.00385   -0.01101
 13 Pd    0.00521   -0.00977   -0.01200
 14 Pd   -0.03460    0.02592   -0.01491
 15 Pd    0.00362    0.02155    0.00621
 16 Au    0.00709   -0.02226    0.00564
 17 Pd   -0.00382    0.00775   -0.00832
 18 Pd   -0.00852   -0.01378   -0.01916
 19 Pd   -0.01722    0.00381   -0.01744
 20 Pd   -0.01174    0.03109   -0.03572
 21 Au    0.01661    0.01606    0.01315
 22 Pd   -0.03190    0.00850    0.03148
 23 Pd    0.00969   -0.00620   -0.02565
 24 Pd   -0.00333   -0.00076   -0.00254
 25 Pd   -0.00619   -0.00366    0.00198
 26 Pd   -0.01037   -0.00482   -0.01285
 27 Pd    0.01713   -0.03477   -0.03436
 28 Pd    0.02461   -0.01651   -0.00773
 29 Pd   -0.02721   -0.00060   -0.03460
 30 Pd   -0.01697    0.00970   -0.01749
 31 Pd    0.01541   -0.01243   -0.00523
 32 Pd   -0.00247    0.02656    0.00399
 33 Pd    0.00496   -0.01291   -0.01442
 34 Pd    0.01304    0.01448   -0.00413
 35 Pd    0.02299   -0.01824    0.01640
 36 Pd    0.01445    0.01204    0.00471
 37 Pd    0.04337   -0.00358   -0.00676
 38 Pd    0.04060   -0.01047   -0.01817
 39 Pd    0.00424   -0.00249   -0.00885
 40 Au   -0.00742    0.00912   -0.02327
 41 Pd    0.00520    0.02120    0.01897
 42 Pd    0.00667    0.01187    0.02268
 43 Au   -0.02539   -0.00860    0.03909
 44 Pd   -0.02777    0.00700    0.02235
 45 Au   -0.01093   -0.01489    0.02321
 46 Au   -0.02178    0.00191   -0.00284
 47 Au    0.00585    0.00843   -0.01881
 48 Pd   -0.00973   -0.01443   -0.00868
 49 Pd    0.00689    0.00539   -0.00919
 50 Pd    0.01848   -0.02910    0.00607
 51 Pd    0.01388   -0.03007    0.03261
 52 Au   -0.00729    0.01520    0.01803
 53 Pd   -0.00442   -0.02823    0.00060
 54 Pd    0.04441   -0.02178   -0.00302
 55 Pd    0.02526   -0.03101   -0.00764
 56 Pd    0.03695   -0.00102   -0.01978
 57 Pd   -0.00357   -0.00088    0.02476
 58 Pd    0.00115   -0.02085   -0.00672
 59 Au   -0.02583    0.00303    0.01633
 60 Au   -0.00593   -0.00635    0.03412
 61 Pd    0.01759    0.00437    0.00654
 62 Au    0.00554   -0.01195    0.02320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709456    0.026464    9.997136    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114591    2.442048    9.972120    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542583    0.007696   10.032746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978842    2.441432    9.988416    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398100    3.275578   12.332001    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974653    0.810148   12.316534    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.550908    3.264421   12.293683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114545    0.819528   12.326252    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538012    1.622806   14.611908    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.005494    4.116770   14.727275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382253    1.627708   14.586242    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786123    4.117550   14.640401    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.168963    4.939933   16.895198    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.765408    2.449436   16.863530    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945128    2.383040   16.927486    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541530    4.901000    9.965443    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.944003    7.368294    9.849953    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372444    4.892504   10.024806    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.818538    7.383713   10.006213    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.232648    8.199636   12.323540    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809485    5.712723   12.323587    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.375109    8.184878   12.310506    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975646    5.739511   12.326544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.408604    6.546485   14.674063    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802518    9.013969   14.631957    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209921    6.572339   14.580847    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629297    9.016628   14.597966    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365754    0.014536   16.892249    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.602170    7.392267   16.907323    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560872   -0.009212   16.926279    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.841076    7.375539   16.907858    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377235    0.004962   10.015834    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783059    2.434320    9.998717    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855645    0.020378   10.013543    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289737    2.436891    9.996294    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.687826    3.255763   12.294195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.271002    0.830772   12.327898    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204538    3.271897   12.277504    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.799092    0.819427   12.312277    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203417    1.631377   14.598826    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633159    4.096518   14.612280    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701674    1.617947   14.628193    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123345    4.090325   14.650905    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.544909    4.882003   17.062863    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130115    2.433743   16.930502    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.666527    4.922016   17.101220    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.241305    2.448678   17.080040    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214995    4.913404    9.873907    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644685    7.405128   10.007449    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710985    4.907922    9.983411    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.098321    7.393917    9.986841    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532910    8.207200   12.310759    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.113248    5.754162   12.321276    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052566    8.206377   12.325165    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621067    5.740176   12.277453    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047678    6.574918   14.649013    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474315    9.009745   14.614864    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550509    6.571045   14.661797    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959760    9.010903   14.636355    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.729813   -0.006012   17.059798    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.992855    7.356633   17.022415    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.841935    0.014373   16.928928    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.096875    7.408194   17.064256    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:56:22  -182.184530  -2.93
iter:   2 19:59:28  -182.607146  -3.13  -2.66
iter:   3 20:02:38  -182.221136c -3.39  -2.43
iter:   4 20:05:54  -181.999025  -4.24  -2.63
iter:   5 20:09:05  -181.994896c -4.91  -3.25
iter:   6 20:12:20  -181.991281c -5.04  -3.33
iter:   7 20:15:35  -181.990388c -5.24  -3.51
iter:   8 20:18:44  -181.990177c -5.57  -3.65
iter:   9 20:22:00  -181.989918c -5.93  -3.75
iter:  10 20:25:17  -181.990286c -5.84  -3.86
iter:  11 20:28:36  -181.989936c -6.35  -3.95
iter:  12 20:31:52  -181.989989c -6.44  -3.96
iter:  13 20:35:07  -181.989803c -6.56  -4.13c
iter:  14 20:38:19  -181.989777c -6.70  -4.29c
iter:  15 20:41:29  -181.989638c -6.82  -4.42c
iter:  16 20:44:44  -181.989640c -7.26  -4.50c
iter:  17 20:48:00  -181.989573c -7.48c -4.59c

Converged after 17 iterations.

Dipole moment: (-39.306308, -3.816177, 0.031451) |e|*Ang

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

Kinetic:       -335.224658
Potential:      +62.319739
External:        +0.000000
XC:             +97.116320
Entropy (-ST):   -3.504450
Local:           -4.448748
--------------------------
Free energy:   -183.741798
Extrapolated:  -181.989573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51683    1.45017
  0   470     -0.50634    1.40737
  0   471     -0.49295    1.35006
  0   472     -0.46223    1.20877

  1   469     -0.45302    1.16435
  1   470     -0.43726    1.08683
  1   471     -0.41267    0.96415
  1   472     -0.40265    0.91423


Fermi level: -0.41985

No gap

Forces in eV/Ang:
  0 Pd   -0.00072    0.00442    0.00438
  1 Pd   -0.00873    0.00321    0.02803
  2 Pd   -0.01104   -0.00828   -0.02285
  3 Pd   -0.00840    0.02293    0.00918
  4 Pd    0.01607   -0.01182   -0.03467
  5 Pd    0.00284   -0.02422   -0.00219
  6 Au   -0.01503   -0.00278    0.00585
  7 Pd    0.00070   -0.00034    0.00175
  8 Pd   -0.00772   -0.01448    0.02099
  9 Au    0.01875   -0.00260    0.00506
 10 Pd    0.00076   -0.01136    0.02211
 11 Pd    0.00115   -0.00515   -0.04186
 12 Pd    0.00837   -0.00210   -0.00277
 13 Pd    0.00738    0.00292    0.00564
 14 Pd   -0.00833    0.02352   -0.01280
 15 Pd   -0.00192    0.01906    0.01988
 16 Au    0.00812   -0.01069    0.03356
 17 Pd   -0.00438    0.01200   -0.02598
 18 Pd   -0.00641   -0.00492   -0.03736
 19 Pd    0.01524    0.00169   -0.01349
 20 Pd    0.00368    0.02335   -0.01123
 21 Au    0.02213    0.02694    0.01383
 22 Pd   -0.00244   -0.01008    0.02017
 23 Pd    0.01152   -0.01156   -0.01615
 24 Pd    0.02210   -0.00080   -0.00655
 25 Pd   -0.01685    0.01344    0.02663
 26 Pd    0.00332   -0.00483   -0.00399
 27 Pd   -0.00600   -0.00679   -0.01184
 28 Pd   -0.00284   -0.00235    0.00207
 29 Pd   -0.00830    0.00594   -0.02878
 30 Pd   -0.01547   -0.00859   -0.02144
 31 Pd    0.01092   -0.01350    0.00636
 32 Pd    0.00346    0.01175    0.02013
 33 Pd    0.00630   -0.00925   -0.00176
 34 Pd    0.01948    0.00527    0.01706
 35 Pd    0.00456   -0.00528    0.01141
 36 Pd    0.00326    0.00342   -0.00218
 37 Pd    0.00355   -0.01560    0.00690
 38 Pd   -0.00046   -0.00117   -0.00889
 39 Pd   -0.02606   -0.01688   -0.00393
 40 Au   -0.02204    0.00937   -0.02416
 41 Pd    0.01686    0.00411   -0.01659
 42 Pd    0.00893   -0.01821   -0.00917
 43 Au   -0.00151   -0.00747    0.02626
 44 Pd   -0.00688   -0.00359    0.04524
 45 Au   -0.00607   -0.01273    0.01049
 46 Au   -0.01881    0.00092   -0.01378
 47 Au    0.00929    0.00677    0.00655
 48 Pd   -0.00462   -0.01243    0.00184
 49 Pd    0.00576   -0.00070    0.00456
 50 Pd    0.01150   -0.01740    0.01465
 51 Pd   -0.00952    0.01918    0.02870
 52 Au    0.00139   -0.01322    0.00660
 53 Pd   -0.02799    0.02316   -0.00890
 54 Pd   -0.00244    0.01492    0.01915
 55 Pd   -0.00810    0.02838   -0.02104
 56 Pd   -0.00672    0.02229   -0.01788
 57 Pd    0.00955   -0.00288   -0.01452
 58 Pd   -0.00514    0.00651   -0.02998
 59 Au   -0.01904    0.00153   -0.00098
 60 Au    0.00576   -0.01665    0.01941
 61 Pd   -0.00164   -0.00168    0.01866
 62 Au    0.00661   -0.00204    0.00715

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.030    54.030   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    317.191   317.191   1.1% |
Hamiltonian:                                34.961     0.140   0.0% |
 Atomic:                                     3.552     2.009   0.0% |
  XC Correction:                             1.543     1.543   0.0% |
 Calculate atomic Hamiltonians:             24.000    24.000   0.1% |
 Communicate:                                0.185     0.185   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 6.994     6.994   0.0% |
LCAO initialization:                       281.475     0.443   0.0% |
 LCAO eigensolver:                          12.112     0.003   0.0% |
  Calculate projections:                     0.198     0.198   0.0% |
  DenseAtomicCorrection:                     0.177     0.177   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           1.864     1.864   0.0% |
  Potential matrix:                          9.757     9.757   0.0% |
  Sum over cells:                            0.094     0.094   0.0% |
 LCAO to grid:                             265.807   265.807   0.9% |
 Set positions (LCAO WFS):                   3.112     0.695   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.769     1.769   0.0% |
  ST tci:                                    0.528     0.528   0.0% |
  mktci:                                     0.116     0.116   0.0% |
PWDescriptor:                                0.845     0.845   0.0% |
Redistribute:                                0.062     0.062   0.0% |
SCF-cycle:                               29280.662  1234.444   4.1% |-|
 Davidson:                               25341.995  5542.673  18.4% |------|
  Apply H:                                1758.498  1724.165   5.7% |-|
   HMM T:                                   34.333    34.333   0.1% |
  Subspace diag:                          3961.267     0.049   0.0% |
   calc_h_matrix:                         2587.388   801.031   2.7% ||
    Apply H:                              1786.357  1747.599   5.8% |-|
     HMM T:                                 38.758    38.758   0.1% |
   diagonalize:                             68.452    68.452   0.2% |
   rotate_psi:                            1305.378  1305.378   4.3% |-|
  calc. matrices:                         8675.328  5140.946  17.1% |------|
   Apply H:                               3534.382  3463.219  11.5% |----|
    HMM T:                                  71.164    71.164   0.2% |
  diagonalize:                            2579.451  2579.451   8.6% |--|
  rotate_psi:                             2824.778  2824.778   9.4% |---|
 Density:                                 1690.798     0.011   0.0% |
  Atomic density matrices:                   3.836     3.836   0.0% |
  Mix:                                     676.192   676.192   2.2% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                         1010.544  1010.534   3.4% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              916.356     3.771   0.0% |
  Atomic:                                  134.285    96.145   0.3% |
   XC Correction:                           38.141    38.141   0.1% |
  Calculate atomic Hamiltonians:           599.071   599.071   2.0% ||
  Communicate:                               2.247     2.247   0.0% |
  Poisson:                                   2.323     2.323   0.0% |
  XC 3D grid:                              174.658   174.658   0.6% |
 Orthonormalize:                            97.069     0.003   0.0% |
  calc_s_matrix:                            16.122    16.122   0.1% |
  inverse-cholesky:                          1.187     1.187   0.0% |
  projections:                              52.171    52.171   0.2% |
  rotate_psi_s:                             27.585    27.585   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.333   110.333   0.4% |
-------------------------------------------------------------------
Total:                                             30079.561 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:48:50 2023
