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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 11:53:02 2023
Arch:   x86_64
Pid:    87310
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: 251.74 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     Au     Pd               
                 Pd     Pd    Au     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Au    PAu    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PAu    Pd               
           Pd    APd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 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 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:00:54  -235.659429
iter:   2 12:03:16  -221.489119  -1.29  -1.20
iter:   3 12:05:45  -233.740533  -1.39  -1.26
iter:   4 12:08:08  -207.327007  -1.27  -1.23
iter:   5 12:10:29  -196.139806  -0.77  -1.36
iter:   6 12:12:51  -189.966005  -1.73  -1.68
iter:   7 12:15:13  -185.754942  -2.14  -1.77
iter:   8 12:17:34  -183.210322  -2.12  -1.84
iter:   9 12:19:55  -184.737182  -2.38  -1.95
iter:  10 12:22:17  -182.105919  -2.39  -1.95
iter:  11 12:24:36  -181.868426  -3.13  -2.10
iter:  12 12:26:57  -181.693343c -2.97  -2.14
iter:  13 12:29:20  -181.522337c -2.96  -2.24
iter:  14 12:31:39  -181.452901c -3.18  -2.34
iter:  15 12:34:03  -181.689406c -3.41  -2.48
iter:  16 12:36:28  -181.346162c -3.54  -2.41
iter:  17 12:38:50  -181.315746c -3.85  -2.63
iter:  18 12:41:13  -181.292626c -4.01  -2.78
iter:  19 12:43:38  -181.283346c -4.46  -2.91
iter:  20 12:46:00  -181.275417c -4.50  -3.00
iter:  21 12:48:22  -181.288297c -4.63  -3.09
iter:  22 12:50:42  -181.273505c -4.82  -3.07
iter:  23 12:53:05  -181.268019c -4.86  -3.19
iter:  24 12:55:25  -181.267378c -5.15  -3.34
iter:  25 12:57:46  -181.267538c -5.48  -3.42
iter:  26 13:00:06  -181.266841c -5.72  -3.45
iter:  27 13:02:25  -181.270423c -5.60  -3.51
iter:  28 13:04:45  -181.267563c -5.75  -3.46
iter:  29 13:07:08  -181.267591c -6.32  -3.59
iter:  30 13:09:25  -181.267874c -6.21  -3.64
iter:  31 13:11:50  -181.268179c -6.24  -3.74
iter:  32 13:14:11  -181.267885c -6.35  -3.80
iter:  33 13:16:31  -181.268252c -6.62  -3.91
iter:  34 13:18:50  -181.267674c -6.46  -3.97
iter:  35 13:21:10  -181.267634c -6.42  -4.02c
iter:  36 13:23:30  -181.267506c -6.67  -4.27c
iter:  37 13:25:48  -181.267458c -7.16  -4.48c
iter:  38 13:28:09  -181.267363c -7.67c -4.58c

Converged after 38 iterations.

Dipole moment: (-32.085605, 0.955347, 0.042352) |e|*Ang

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

Kinetic:       -309.135191
Potential:      +40.481196
External:        +0.000000
XC:             +93.561686
Entropy (-ST):   -3.517403
Local:           -4.416353
--------------------------
Free energy:   -183.026065
Extrapolated:  -181.267363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50094    1.45173
  0   470     -0.49031    1.40842
  0   471     -0.48643    1.39215
  0   472     -0.46897    1.31584

  1   469     -0.42779    1.12053
  1   470     -0.41802    1.07215
  1   471     -0.40406    1.00247
  1   472     -0.39848    0.97460


Fermi level: -0.40356

No gap

Forces in eV/Ang:
  0 Pd   -0.01561    0.00512    0.12346
  1 Pd    0.09360   -0.13027    0.09697
  2 Pd    0.01584    0.00606    0.13185
  3 Pd   -0.07202   -0.12572    0.09892
  4 Pd   -0.14814   -0.11927    0.24278
  5 Pd    0.08251   -0.05565   -0.08227
  6 Pd    0.00460    0.06129   -0.12260
  7 Pd    0.01892   -0.09122   -0.27476
  8 Au    0.27790    0.21313   -0.24109
  9 Pd    0.21839    0.19306    0.10952
 10 Pd    0.14090    0.09498   -0.03579
 11 Pd   -0.39462    0.08294    0.28226
 12 Pd    0.01261   -0.06051   -0.11952
 13 Pd   -0.05932    0.03642   -0.25286
 14 Pd    0.11260    0.09186   -0.14371
 15 Pd    0.00104    0.00835    0.05652
 16 Pd   -0.07492    0.12309    0.09828
 17 Au   -0.02106    0.00338   -0.44287
 18 Pd    0.09057    0.11484    0.10033
 19 Pd    0.01687   -0.03054    0.02766
 20 Pd    0.00807    0.23625    0.22128
 21 Pd    0.07587   -0.01980   -0.15323
 22 Pd   -0.10092    0.03574    0.22132
 23 Pd    0.07946   -0.44180   -0.13190
 24 Pd    0.18236   -0.31295   -0.53531
 25 Pd   -0.05664    0.02287   -0.13315
 26 Pd    0.19141   -0.19251   -0.27176
 27 Pd   -0.04562    0.13088   -0.06505
 28 Pd    0.05039   -0.08670   -0.04651
 29 Au    0.31770    0.07394    0.64840
 30 Au    0.12096   -0.46637    0.28084
 31 Pd    0.01659   -0.01050    0.11293
 32 Pd   -0.01971   -0.16814   -0.03712
 33 Pd   -0.01386   -0.03036    0.09496
 34 Pd    0.01397   -0.15693   -0.03809
 35 Pd    0.23328   -0.05322   -0.11812
 36 Pd    0.00907   -0.13338   -0.26528
 37 Au   -0.11100   -0.08880   -0.21393
 38 Pd   -0.11055   -0.14212    0.03221
 39 Pd   -0.40260    0.05138   -0.06767
 40 Au   -0.04253    0.27611    0.20950
 41 Au    0.02305    0.19908   -0.22799
 42 Pd    0.22001    0.29369   -0.08435
 43 Pd   -0.03570   -0.21158   -0.19183
 44 Pd    0.02928    0.32027    0.21603
 45 Pd    0.03268   -0.04002    0.03145
 46 Pd   -0.10075    0.18486    0.20994
 47 Pd    0.01108    0.09570   -0.07787
 48 Pd   -0.06869    0.13039    0.07554
 49 Au    0.00997    0.01910   -0.43367
 50 Pd    0.05229    0.12762    0.09055
 51 Pd   -0.08356   -0.03145   -0.09272
 52 Pd    0.12155    0.06996    0.17497
 53 Pd   -0.00635    0.02081    0.04940
 54 Pd   -0.01744    0.31462    0.02696
 55 Pd   -0.00557    0.10199   -0.22547
 56 Pd   -0.32437    0.09457   -0.39907
 57 Pd   -0.00928   -0.35557   -0.31680
 58 Au   -0.10600   -0.19757   -0.76325
 59 Au    0.11437    0.26059    0.89187
 60 Au    0.09217   -0.61646    0.48840
 61 Au   -0.35825    0.46656    0.69521
 62 Au   -0.29756   -0.19494    0.46484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700711    0.000512   10.012346    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130396    2.444345   10.009697    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541385    0.000606   10.013185    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951363    2.444800   10.009892    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362515    3.264569   12.341111    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966816    0.813559   12.308606    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540260    3.282626   12.304573    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122928    0.810002   12.289357    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.567590    1.659561   14.609556    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980404    4.114926   14.644618    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391420    1.647747   14.630086    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.756632    4.103914   14.661891    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216120    4.908693   16.938546    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790162    2.461014   16.925212    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.969825    2.466558   16.936127    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539904    4.915579   10.005652    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951073    7.384425   10.009828    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375223    4.915082    9.955713    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805150    7.383600   10.010033    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.216545    8.188186   12.319598    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796901    5.757494   12.338960    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384916    8.189260   12.301509    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948473    5.737442   12.338964    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385275    6.508812   14.620475    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.814330    8.979069   14.580134    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209194    6.555279   14.620350    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.652764    8.991113   14.606489    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.372767    0.013088   16.943993    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638661    7.363446   16.945847    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.571571    0.007394   17.015338    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.808189    7.325479   16.978581    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378989   -0.001050   10.011293    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794123    2.440559    9.996288    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863357   -0.003036   10.009496    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284904    2.441680    9.996191    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.725600    3.271174   12.305021    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284414    0.805786   12.290304    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.203759    3.267616   12.295439    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785039    0.804912   12.320053    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.174598    1.643386   14.626899    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.629370    4.123231   14.654615    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.704577    1.658157   14.610867    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.143037    4.124989   14.625231    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536231    4.893586   16.931315    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123965    2.489399   16.972101    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.705540    4.910742   16.953643    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273433    2.475858   16.971492    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215966    4.924314    9.992213    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626753    7.385155   10.007554    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.703268    4.916654    9.956633    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126265    7.384878   10.009055    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.531444    8.188095   12.307560    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133191    5.740864   12.334329    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051752    8.193321   12.321773    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631878    5.765330   12.319529    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051830    6.563191   14.611118    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.438714    9.019821   14.593758    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538872    6.517435   14.601985    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.947965    8.990607   14.557340    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.713709    0.026059   17.039684    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.967781    7.310471   16.999338    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.828917    0.046656   17.020019    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.091280    7.352622   16.996982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:31:53  -200.247783  -1.23
iter:   2 13:34:18  -239.368520  -1.12  -1.70
iter:   3 13:36:46  -187.145436  -1.79  -1.46
iter:   4 13:39:14  -182.902697  -2.14  -2.01
iter:   5 13:41:42  -182.371765  -2.79  -2.27
iter:   6 13:44:08  -182.173270  -2.94  -2.32
iter:   7 13:46:33  -181.888148  -3.44  -2.39
iter:   8 13:49:00  -181.750319c -3.34  -2.52
iter:   9 13:51:28  -181.716402c -3.81  -2.74
iter:  10 13:53:55  -181.702819c -4.11  -2.85
iter:  11 13:56:21  -181.693133c -4.62  -2.96
iter:  12 13:58:47  -181.695648c -4.74  -3.03
iter:  13 14:01:14  -181.688423c -4.57  -3.06
iter:  14 14:03:40  -181.689978c -4.90  -3.13
iter:  15 14:06:05  -181.686120c -4.87  -3.22
iter:  16 14:08:31  -181.685633c -5.28  -3.34
iter:  17 14:10:57  -181.684359c -5.42  -3.42
iter:  18 14:13:25  -181.684707c -5.54  -3.51
iter:  19 14:15:52  -181.683662c -5.79  -3.54
iter:  20 14:18:19  -181.684116c -5.75  -3.59
iter:  21 14:20:45  -181.683074c -5.90  -3.67
iter:  22 14:23:11  -181.683814c -5.86  -3.78
iter:  23 14:25:38  -181.683134c -6.19  -3.83
iter:  24 14:28:03  -181.683327c -6.45  -3.96
iter:  25 14:30:29  -181.682982c -6.61  -3.97
iter:  26 14:32:53  -181.683220c -6.95  -4.04c
iter:  27 14:35:19  -181.682956c -6.87  -4.08c
iter:  28 14:37:46  -181.683222c -6.92  -4.13c
iter:  29 14:40:15  -181.683098c -7.13  -4.21c
iter:  30 14:42:40  -181.683229c -7.25  -4.26c
iter:  31 14:45:09  -181.683111c -7.34  -4.33c
iter:  32 14:47:35  -181.683308c -7.46c -4.32c

Converged after 32 iterations.

Dipole moment: (-32.454384, -5.670511, 0.021691) |e|*Ang

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

Kinetic:       -327.223641
Potential:      +55.808803
External:        +0.000000
XC:             +95.880889
Entropy (-ST):   -3.531867
Local:           -4.383426
--------------------------
Free energy:   -183.449241
Extrapolated:  -181.683308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50608    1.44157
  0   470     -0.50071    1.41969
  0   471     -0.48917    1.37103
  0   472     -0.47510    1.30881

  1   469     -0.44072    1.14628
  1   470     -0.43054    1.09617
  1   471     -0.41366    1.01204
  1   472     -0.40724    0.97997


Fermi level: -0.41125

No gap

Forces in eV/Ang:
  0 Pd   -0.00019   -0.01268   -0.03559
  1 Pd    0.03543   -0.04994   -0.01570
  2 Pd    0.03096   -0.01581    0.03018
  3 Pd    0.00333   -0.04786    0.05711
  4 Pd   -0.04784    0.05214    0.00816
  5 Pd    0.02350   -0.05060   -0.02570
  6 Pd    0.04214    0.04959   -0.06080
  7 Pd    0.05694   -0.03425   -0.05647
  8 Au    0.02560   -0.05475    0.02745
  9 Pd    0.08949    0.03545    0.10360
 10 Pd   -0.03759    0.01181   -0.03596
 11 Pd   -0.07641    0.04116    0.11494
 12 Pd   -0.01385   -0.04696   -0.02755
 13 Pd   -0.09250    0.13630   -0.09300
 14 Pd    0.06483    0.08068   -0.10492
 15 Pd    0.00034    0.02827    0.06494
 16 Pd   -0.01187    0.02789    0.07195
 17 Au    0.00423   -0.00549   -0.09835
 18 Pd    0.03160    0.04066    0.05391
 19 Pd    0.06856    0.02450   -0.07299
 20 Pd   -0.04030   -0.03518   -0.04056
 21 Pd    0.04154   -0.09708   -0.17958
 22 Pd    0.06500   -0.03159   -0.08897
 23 Pd   -0.01456   -0.02316    0.12529
 24 Pd    0.01913   -0.00497    0.09824
 25 Pd   -0.02792    0.00082    0.02783
 26 Pd   -0.05243    0.02036   -0.00480
 27 Pd   -0.01951    0.02609   -0.11289
 28 Pd   -0.01335   -0.03534   -0.10144
 29 Au    0.00059    0.00392    0.15314
 30 Au   -0.02215   -0.03154    0.05138
 31 Pd    0.00917   -0.01973    0.04334
 32 Pd   -0.06387   -0.08186   -0.01199
 33 Pd   -0.03468   -0.00755    0.00361
 34 Pd    0.03288   -0.04974   -0.05906
 35 Pd    0.01257    0.12015   -0.08991
 36 Pd   -0.02832    0.03622   -0.12252
 37 Au    0.00037    0.08426    0.02331
 38 Pd   -0.04068   -0.03313   -0.06064
 39 Pd   -0.00161   -0.00074   -0.03103
 40 Au   -0.06045    0.01150   -0.11652
 41 Au   -0.00677   -0.08134    0.11937
 42 Pd    0.03912    0.03991   -0.05843
 43 Pd   -0.01884   -0.09714   -0.10286
 44 Pd    0.02633    0.08318    0.00235
 45 Pd    0.02529   -0.02476    0.01618
 46 Pd   -0.01522    0.05019    0.05272
 47 Pd   -0.00653    0.05607    0.00249
 48 Pd   -0.00282    0.08353    0.04355
 49 Au    0.00652    0.02795   -0.16422
 50 Pd   -0.01823    0.03578    0.07229
 51 Pd   -0.11310   -0.06534   -0.14932
 52 Pd   -0.06658    0.00624   -0.12452
 53 Pd   -0.00680   -0.02516   -0.12174
 54 Pd    0.04559   -0.00277   -0.09149
 55 Pd    0.05894    0.05746   -0.01839
 56 Pd    0.02437   -0.05026    0.08275
 57 Pd    0.00502    0.07693    0.13579
 58 Au   -0.02079   -0.05827    0.31194
 59 Au   -0.02523   -0.05856    0.17091
 60 Au   -0.00705   -0.03844    0.01169
 61 Au    0.05741   -0.10449    0.16111
 62 Au    0.05239    0.03314    0.10726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700524   -0.000773   10.009906    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135140    2.437675   10.009075    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544826   -0.000999   10.017784    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950945    2.438399   10.016983    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355876    3.268803   12.344568    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970181    0.807618   12.305011    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544762    3.288521   12.296838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129147    0.805407   12.280452    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.573266    1.656054   14.609879    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.992195    4.120736   14.656736    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388954    1.650010   14.625904    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.744340    4.109150   14.677054    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214791    4.903084   16.934357    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779754    2.475806   16.912681    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977878    2.476066   16.923504    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539951    4.918655   10.013119    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949018    7.388688   10.018481    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375445    4.914538    9.940586    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.809457    7.389124   10.016802    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223970    8.190449   12.312182    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792729    5.756302   12.337040    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.390117    8.178790   12.280896    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.954262    5.734486   12.331930    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384586    6.501642   14.632304    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.818301    8.975198   14.584792    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.205638    6.555610   14.621867    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649270    8.991206   14.603077    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370218    0.017244   16.931369    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637790    7.358785   16.934631    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.575029    0.008598   17.038451    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.807142    7.317160   16.987013    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380135   -0.003247   10.017079    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787164    2.430111    9.994623    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.859545   -0.004158   10.010892    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288528    2.434746    9.989544    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.729422    3.283301   12.294257    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281519    0.808187   12.274522    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.202611    3.275571   12.295615    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779559    0.799893   12.313991    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.170124    1.643858   14.622896    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.622527    4.127398   14.644542    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.704108    1.651690   14.621042    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.149522    4.132346   14.618154    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533858    4.881060   16.918395    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127059    2.501612   16.974659    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708562    4.907697   16.955688    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.270747    2.483138   16.979307    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215394    4.931262    9.991643    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625721    7.395375   10.012964    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.704064    4.919812    9.934644    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124897    7.390023   10.017662    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.518601    8.180856   12.290791    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127455    5.742272   12.323042    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050966    8.190885   12.309438    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636509    5.768402   12.310149    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057998    6.570353   14.606765    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.437822    9.015522   14.598235    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539304    6.521763   14.612946    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.944635    8.982338   14.582142    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.712266    0.022657   17.067278    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.968022    7.299818   17.005795    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.831154    0.040603   17.044475    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.093634    7.354041   17.013285    ( 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 14:51:08  -183.569892  -2.23
iter:   2 14:53:35  -189.805956  -2.10  -2.21
iter:   3 14:56:02  -182.383669  -2.52  -1.90
iter:   4 14:58:29  -181.813342  -3.36  -2.46
iter:   5 15:00:57  -181.774476  -3.79  -2.87
iter:   6 15:03:24  -181.751673c -4.28  -2.93
iter:   7 15:05:51  -181.743227c -4.59  -3.09
iter:   8 15:08:18  -181.738176c -4.46  -3.22
iter:   9 15:10:46  -181.737784c -5.03  -3.36
iter:  10 15:13:12  -181.736961c -5.47  -3.43
iter:  11 15:15:37  -181.739582c -5.59  -3.48
iter:  12 15:18:02  -181.736555c -5.68  -3.43
iter:  13 15:20:27  -181.736235c -5.42  -3.64
iter:  14 15:22:52  -181.736291c -6.06  -3.77
iter:  15 15:25:19  -181.736275c -6.45  -3.83
iter:  16 15:27:44  -181.736006c -6.44  -3.90
iter:  17 15:30:09  -181.737029c -5.98  -3.89
iter:  18 15:32:34  -181.735941c -6.33  -3.85
iter:  19 15:34:58  -181.735859c -6.83  -4.10c
iter:  20 15:37:25  -181.735890c -6.98  -4.25c
iter:  21 15:39:51  -181.735925c -7.09  -4.34c
iter:  22 15:42:18  -181.735847c -7.30  -4.43c
iter:  23 15:44:43  -181.735961c -7.34  -4.46c
iter:  24 15:47:09  -181.735884c -7.85c -4.50c

Converged after 24 iterations.

Dipole moment: (-32.023157, -5.681163, 0.015709) |e|*Ang

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

Kinetic:       -329.275313
Potential:      +57.401324
External:        +0.000000
XC:             +96.362777
Entropy (-ST):   -3.533482
Local:           -4.457931
--------------------------
Free energy:   -183.502625
Extrapolated:  -181.735884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51040    1.44502
  0   470     -0.50297    1.41473
  0   471     -0.49199    1.36827
  0   472     -0.47724    1.30287

  1   469     -0.44676    1.15892
  1   470     -0.43656    1.10881
  1   471     -0.41807    1.01679
  1   472     -0.41119    0.98243


Fermi level: -0.41471

No gap

Forces in eV/Ang:
  0 Pd    0.00529   -0.00503   -0.07953
  1 Pd    0.01268   -0.01168   -0.03969
  2 Pd    0.02278   -0.00160   -0.04751
  3 Pd    0.01498   -0.01443    0.01754
  4 Pd    0.01156    0.04152   -0.02358
  5 Pd    0.00605    0.00066    0.02861
  6 Pd    0.02572    0.00446    0.03060
  7 Pd   -0.00376    0.00930    0.06443
  8 Au   -0.05959   -0.03144    0.01560
  9 Pd   -0.00203    0.02028    0.02534
 10 Pd   -0.01169   -0.02843   -0.08109
 11 Pd    0.00719    0.02829    0.01975
 12 Pd    0.00612   -0.02321    0.00969
 13 Pd   -0.03473    0.04387   -0.02381
 14 Pd    0.02930    0.03772   -0.02891
 15 Pd    0.00271    0.02029    0.00605
 16 Pd   -0.00039   -0.00776   -0.01588
 17 Au    0.01494   -0.01320   -0.06112
 18 Pd    0.02219   -0.00030   -0.02509
 19 Pd    0.02181   -0.01078    0.02577
 20 Pd   -0.01233   -0.05237   -0.01701
 21 Pd   -0.04211   -0.00172    0.06948
 22 Pd    0.02984   -0.00752   -0.00888
 23 Pd   -0.01760    0.07190    0.07357
 24 Pd   -0.04357    0.02599    0.10594
 25 Pd   -0.01274    0.00056   -0.01897
 26 Pd   -0.05041    0.02325    0.00800
 27 Pd    0.01005    0.01611   -0.07326
 28 Pd   -0.00239   -0.02100   -0.07092
 29 Au   -0.04097    0.01758    0.07801
 30 Au   -0.01587    0.01721    0.04475
 31 Pd   -0.00061   -0.01097   -0.03898
 32 Pd   -0.02574   -0.01201    0.01287
 33 Pd   -0.02044    0.00761   -0.06189
 34 Pd    0.00574    0.01283   -0.04737
 35 Pd   -0.00617    0.03631   -0.02296
 36 Pd    0.00860   -0.02064    0.07167
 37 Au   -0.03053    0.03320   -0.00922
 38 Pd    0.00056    0.02297    0.01199
 39 Pd    0.04964   -0.04452   -0.00132
 40 Au    0.02335   -0.02937   -0.07221
 41 Au   -0.00906   -0.05151    0.03910
 42 Pd   -0.02266   -0.03819   -0.09011
 43 Pd   -0.00263   -0.02432   -0.01786
 44 Pd    0.01511   -0.02365   -0.02063
 45 Pd   -0.00519   -0.00012   -0.02621
 46 Pd   -0.01685   -0.00228    0.00128
 47 Pd   -0.00400    0.01414    0.00067
 48 Pd    0.01222    0.02642   -0.03907
 49 Au   -0.01023    0.00973   -0.13538
 50 Pd   -0.03416   -0.00740   -0.04556
 51 Pd    0.02514   -0.00646    0.08263
 52 Pd   -0.02654   -0.00671   -0.05783
 53 Pd   -0.01044   -0.00788   -0.00526
 54 Pd    0.01308   -0.02552   -0.06489
 55 Pd    0.03622    0.01189    0.00249
 56 Pd    0.05718   -0.01955    0.06620
 57 Pd    0.00329    0.07192    0.04149
 58 Au    0.01974    0.00895    0.07549
 59 Au    0.00428   -0.03429    0.09833
 60 Au   -0.00384   -0.02429    0.04204
 61 Au    0.02873   -0.01501    0.08548
 62 Au    0.02948    0.01434    0.07482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701088   -0.001801    9.999395    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138580    2.433631   10.004140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548877   -0.001686   10.013607    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952478    2.434103   10.021800    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354753    3.275025   12.343488    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972301    0.805645   12.307257    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549482    3.291155   12.297899    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130681    0.804836   12.284943    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.568394    1.651682   14.611127    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.996399    4.125833   14.664162    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387182    1.647414   14.614085    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.740017    4.114705   14.685328    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215203    4.898142   16.933864    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.771837    2.486185   16.904816    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.984549    2.484197   16.915342    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540318    4.922246   10.016432    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948060    7.389464   10.019505    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377353    4.912689    9.926461    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.813967    7.391222   10.016064    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229148    8.189670   12.313255    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789873    5.750057   12.335041    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386622    8.175220   12.282794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959541    5.732724   12.329369    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.382398    6.507043   14.644964    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.814609    8.976209   14.597928    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202694    6.555865   14.619443    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642396    8.993533   14.602074    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370546    0.021071   16.917805    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637389    7.354331   16.921874    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.571987    0.011487   17.057966    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.805208    7.315113   16.996374    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380474   -0.005377   10.014300    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781619    2.424707    9.995619    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855684   -0.003642   10.003740    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290447    2.433664    9.981262    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.730652    3.291561   12.287529    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281745    0.805826   12.277818    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.197951    3.282000   12.293735    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.777524    0.800760   12.313740    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.173660    1.638487   14.621235    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.623224    4.125916   14.632880    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702883    1.643771   14.628432    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.149429    4.130797   14.604103    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532653    4.873277   16.911385    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130067    2.503540   16.973581    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708959    4.906587   16.953084    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267393    2.485779   16.982660    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214742    4.935586    9.991276    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626720    7.402419   10.009922    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.703039    4.922115    9.908893    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120279    7.391137   10.014846    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.517502    8.177650   12.295791    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122689    5.742099   12.312718    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049361    8.189186   12.305074    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639572    5.767206   12.298997    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.064548    6.574479   14.604925    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.443720    9.012005   14.606706    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539828    6.531073   14.620574    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.945745    8.980196   14.596886    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.712766    0.018120   17.091656    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.967931    7.291197   17.014922    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.834269    0.038429   17.065531    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.097097    7.355633   17.029611    ( 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 15:50:43  -182.070210  -2.67
iter:   2 15:53:12  -182.285887  -3.03  -2.58
iter:   3 15:55:39  -182.189845c -3.24  -2.45
iter:   4 15:58:05  -181.777782  -4.00  -2.51
iter:   5 16:00:30  -181.770225c -4.65  -3.16
iter:   6 16:02:55  -181.765734c -4.78  -3.25
iter:   7 16:05:20  -181.763851c -5.06  -3.37
iter:   8 16:07:43  -181.763072c -5.31  -3.49
iter:   9 16:10:07  -181.763891c -5.62  -3.58
iter:  10 16:12:32  -181.763524c -5.68  -3.63
iter:  11 16:14:55  -181.762548c -5.75  -3.57
iter:  12 16:17:22  -181.762507c -6.18  -3.85
iter:  13 16:19:47  -181.762264c -6.40  -3.95
iter:  14 16:22:12  -181.762134c -6.46  -4.02c
iter:  15 16:24:36  -181.762332c -6.66  -4.12c
iter:  16 16:26:59  -181.761968c -6.87  -4.13c
iter:  17 16:29:26  -181.762025c -7.02  -4.19c
iter:  18 16:31:49  -181.761954c -6.91  -4.35c
iter:  19 16:34:15  -181.761927c -7.26  -4.47c
iter:  20 16:36:39  -181.761919c -7.50c -4.57c

Converged after 20 iterations.

Dipole moment: (-33.331720, -5.673580, 0.015289) |e|*Ang

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

Kinetic:       -332.980706
Potential:      +60.458494
External:        +0.000000
XC:             +96.994500
Entropy (-ST):   -3.525123
Local:           -4.471645
--------------------------
Free energy:   -183.524480
Extrapolated:  -181.761919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51343    1.44627
  0   470     -0.50534    1.41329
  0   471     -0.49436    1.36675
  0   472     -0.48003    1.30318

  1   469     -0.45049    1.16381
  1   470     -0.43958    1.11030
  1   471     -0.41965    1.01112
  1   472     -0.41332    0.97949


Fermi level: -0.41743

No gap

Forces in eV/Ang:
  0 Pd    0.00311    0.00079   -0.01425
  1 Pd   -0.00149    0.01172   -0.01173
  2 Pd   -0.00414    0.01015   -0.02544
  3 Pd    0.00459    0.01023   -0.00488
  4 Pd    0.01988    0.02153   -0.02052
  5 Pd   -0.01829    0.01493    0.00954
  6 Pd    0.00467   -0.01944    0.03023
  7 Pd   -0.03480    0.00041    0.02548
  8 Au   -0.03025    0.00235    0.03015
  9 Pd   -0.04029    0.00772   -0.03723
 10 Pd    0.00817   -0.00945   -0.05503
 11 Pd    0.04051    0.00497   -0.03705
 12 Pd    0.02474    0.00912   -0.00496
 13 Pd    0.00859   -0.03123   -0.00648
 14 Pd    0.00191   -0.01149   -0.00669
 15 Pd    0.00299   -0.00309   -0.01952
 16 Pd    0.00320   -0.00828   -0.01664
 17 Au    0.00559   -0.00296   -0.03118
 18 Pd   -0.00167   -0.00747   -0.01018
 19 Pd   -0.05159   -0.01530    0.03902
 20 Pd   -0.01372    0.01311    0.00233
 21 Pd   -0.00958    0.03680    0.08893
 22 Pd   -0.00347    0.01430    0.03396
 23 Pd   -0.00031    0.05634    0.01317
 24 Pd   -0.03239    0.00750    0.07477
 25 Pd    0.00148   -0.01049   -0.02686
 26 Pd   -0.01945    0.00515    0.01998
 27 Pd    0.00488    0.00287   -0.04029
 28 Pd   -0.00058    0.01177   -0.04086
 29 Au   -0.00392    0.01024    0.02760
 30 Au    0.02005    0.01581    0.03341
 31 Pd    0.00113    0.00225   -0.04559
 32 Pd    0.01047    0.02043    0.00497
 33 Pd    0.00626    0.00463   -0.01699
 34 Pd   -0.01001    0.02228    0.00175
 35 Pd   -0.01932   -0.03807   -0.04525
 36 Pd    0.01407   -0.00728    0.03723
 37 Au    0.00235   -0.04492   -0.02290
 38 Pd    0.03894    0.00314    0.01532
 39 Pd    0.02281   -0.02289    0.02848
 40 Au    0.02646   -0.01636   -0.00646
 41 Au   -0.01756   -0.00023    0.01799
 42 Pd   -0.02182   -0.02430   -0.04355
 43 Pd   -0.02324    0.02075    0.00263
 44 Pd   -0.01447   -0.04950   -0.02307
 45 Pd   -0.00321    0.00044   -0.06172
 46 Pd   -0.00130   -0.02907   -0.02676
 47 Pd    0.00267   -0.01062   -0.02675
 48 Pd    0.00662   -0.01483   -0.06510
 49 Au   -0.00886   -0.01582   -0.08431
 50 Pd   -0.00569   -0.00951   -0.05351
 51 Pd    0.03734    0.02400    0.07107
 52 Pd    0.01327    0.00706   -0.02009
 53 Pd    0.01898    0.01691    0.04850
 54 Pd    0.00314   -0.01345   -0.03748
 55 Pd    0.00890   -0.01790   -0.00056
 56 Pd    0.02449    0.00868    0.03198
 57 Pd   -0.01816   -0.00917   -0.01012
 58 Au    0.02309    0.03541    0.03617
 59 Au   -0.00755   -0.00245    0.06339
 60 Au   -0.00416   -0.00830    0.05997
 61 Au    0.00470    0.03698    0.03616
 62 Au   -0.00349   -0.00587    0.04153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701683   -0.002296    9.993385    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140403    2.432687   10.000683    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550305   -0.000811   10.009525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953590    2.432919   10.024077    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355926    3.281070   12.340770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971032    0.805916   12.308635    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552610    3.290442   12.300989    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127537    0.803809   12.288330    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.563520    1.649699   14.616069    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.994355    4.129643   14.663742    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387138    1.645644   14.601623    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.742089    4.118237   14.685712    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218556    4.896710   16.932208    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.768357    2.488189   16.898916    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.988579    2.487118   16.909211    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540868    4.923605   10.016262    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947831    7.389344   10.019228    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378822    4.911558    9.914647    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.816019    7.391915   10.015738    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225045    8.187753   12.317544    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786117    5.749474   12.334148    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385183    8.177095   12.291779    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962048    5.733533   12.331701    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381442    6.515604   14.653508    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809524    8.977026   14.614171    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201251    6.554510   14.615280    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636537    8.995183   14.604081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370840    0.023483   16.905109    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636953    7.353654   16.909640    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.570936    0.014064   17.072531    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.807117    7.315308   17.005685    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380974   -0.006199   10.008073    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779866    2.423793    9.996320    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.854538   -0.003033    9.999255    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290399    2.435135    9.977476    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.728928    3.291421   12.276758    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283194    0.804651   12.281024    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.196636    3.279441   12.290088    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.781325    0.800532   12.314524    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.177403    1.633574   14.623951    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.625785    4.123783   14.625918    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.699880    1.639668   14.635696    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.147502    4.128177   14.591980    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528491    4.871238   16.906922    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129611    2.499465   16.970330    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709245    4.905679   16.943895    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265644    2.483895   16.981427    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214782    4.936863    9.987301    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627816    7.404636   10.000791    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.701613    4.921262    9.884345    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117659    7.391134   10.008098    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.519793    8.178519   12.304002    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121731    5.743289   12.304022    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051379    8.190509   12.307905    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.641997    5.765315   12.288089    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.069225    6.574699   14.603511    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.449157    9.011122   14.615231    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537516    6.533958   14.624161    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.948757    8.982940   14.612617    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.711457    0.015389   17.113619    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.967290    7.285484   17.027345    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.836695    0.041328   17.082052    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.098447    7.355767   17.043832    ( 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 16:40:12  -181.926530  -2.86
iter:   2 16:42:38  -182.408406  -3.22  -2.71
iter:   3 16:45:02  -181.842009  -3.55  -2.44
iter:   4 16:47:29  -181.787976  -4.33  -2.91
iter:   5 16:49:55  -181.783030c -4.76  -3.25
iter:   6 16:52:22  -181.780849c -5.08  -3.38
iter:   7 16:54:47  -181.779494c -5.23  -3.49
iter:   8 16:57:13  -181.779176c -5.61  -3.59
iter:   9 16:59:40  -181.778693c -5.67  -3.68
iter:  10 17:02:05  -181.783876c -5.52  -3.78
iter:  11 17:04:27  -181.778610c -5.81  -3.48
iter:  12 17:06:53  -181.778615c -6.42  -3.92
iter:  13 17:09:16  -181.778434c -6.61  -4.03c
iter:  14 17:11:36  -181.778389c -6.68  -4.10c
iter:  15 17:13:58  -181.778262c -6.86  -4.22c
iter:  16 17:16:24  -181.778417c -6.91  -4.30c
iter:  17 17:18:48  -181.778142c -7.14  -4.21c
iter:  18 17:21:11  -181.778224c -7.09  -4.31c
iter:  19 17:23:35  -181.778165c -7.27  -4.51c
iter:  20 17:26:02  -181.778200c -7.41c -4.62c

Converged after 20 iterations.

Dipole moment: (-34.510996, -5.954287, 0.015906) |e|*Ang

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

Kinetic:       -335.584068
Potential:      +62.579803
External:        +0.000000
XC:             +97.465061
Entropy (-ST):   -3.516785
Local:           -4.480603
--------------------------
Free energy:   -183.536592
Extrapolated:  -181.778200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51656    1.45084
  0   470     -0.50781    1.41530
  0   471     -0.49619    1.36607
  0   472     -0.48234    1.30466

  1   469     -0.45213    1.16217
  1   470     -0.44114    1.10822
  1   471     -0.42054    1.00564
  1   472     -0.41455    0.97569


Fermi level: -0.41941

No gap

Forces in eV/Ang:
  0 Pd   -0.00079    0.00081    0.02656
  1 Pd   -0.00252    0.01758   -0.00042
  2 Pd   -0.01341    0.00497    0.01130
  3 Pd   -0.00154    0.02051   -0.00994
  4 Pd    0.01885    0.00291   -0.01947
  5 Pd   -0.02186    0.00345   -0.01380
  6 Pd   -0.01355   -0.02395    0.00032
  7 Pd   -0.02188   -0.00063    0.01079
  8 Au   -0.00288    0.00470    0.00901
  9 Pd   -0.01679   -0.00315   -0.04945
 10 Pd    0.00869    0.02314   -0.02011
 11 Pd    0.02145   -0.00901   -0.05903
 12 Pd    0.02238    0.01839   -0.01787
 13 Pd    0.02494   -0.04652   -0.00723
 14 Pd   -0.01410   -0.02333   -0.00486
 15 Pd    0.00449   -0.01538   -0.01803
 16 Pd    0.00675   -0.00379    0.01077
 17 Au   -0.00589    0.01141    0.00697
 18 Pd   -0.01925   -0.00506    0.01057
 19 Pd   -0.03598   -0.00075    0.01136
 20 Pd   -0.00177    0.01935   -0.00470
 21 Pd   -0.00557    0.03975    0.05373
 22 Pd   -0.01967    0.02547    0.02104
 23 Pd   -0.00099    0.00377   -0.00173
 24 Pd    0.00123    0.00925    0.04664
 25 Pd    0.00895   -0.01139   -0.01719
 26 Pd    0.00004   -0.00368   -0.00323
 27 Pd    0.00648   -0.00736   -0.00224
 28 Pd    0.00908    0.02425   -0.00619
 29 Au    0.00961    0.00135    0.00297
 30 Au    0.02483    0.00594    0.02105
 31 Pd   -0.00023    0.00533   -0.00850
 32 Pd    0.01935    0.02425   -0.00778
 33 Pd    0.01899   -0.00353    0.01885
 34 Pd   -0.01160    0.00598    0.00098
 35 Pd   -0.00738   -0.04267   -0.02979
 36 Pd    0.01390   -0.01353    0.01352
 37 Au    0.01123   -0.02905   -0.00508
 38 Pd    0.02341   -0.01534   -0.00467
 39 Pd   -0.00765    0.00430    0.02517
 40 Au    0.00736   -0.00401   -0.01055
 41 Au   -0.00022    0.02628   -0.02011
 42 Pd   -0.01555   -0.01442   -0.01486
 43 Pd   -0.02844    0.02204    0.00293
 44 Pd   -0.02061   -0.03181   -0.00589
 45 Pd    0.00343   -0.00335   -0.05559
 46 Pd    0.00586   -0.01754   -0.01594
 47 Pd    0.00009   -0.01681   -0.02710
 48 Pd    0.00375   -0.02003   -0.02699
 49 Au    0.00448   -0.01260   -0.03003
 50 Pd    0.01197   -0.00263   -0.01847
 51 Pd    0.03611    0.02443    0.02875
 52 Pd    0.01874    0.00198   -0.01630
 53 Pd    0.00242    0.02424    0.02424
 54 Pd   -0.00120   -0.00041   -0.02369
 55 Pd   -0.01070   -0.01628   -0.01804
 56 Pd    0.00247    0.01002    0.01118
 57 Pd   -0.00910   -0.02312   -0.01371
 58 Au   -0.00458    0.01529    0.01677
 59 Au   -0.00273    0.00420    0.04934
 60 Au   -0.00474    0.00514    0.04917
 61 Au   -0.01874    0.02102    0.01652
 62 Au   -0.01525    0.00095    0.00824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701868   -0.002626    9.993183    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.141446    2.434062    9.998359    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549689   -0.000033   10.009298    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954088    2.434637   10.024535    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358772    3.285109   12.336540    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967776    0.805813   12.307247    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552714    3.287338   12.301857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123885    0.803116   12.291794    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.560540    1.648356   14.619624    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.992445    4.131443   14.658086    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387723    1.648190   14.592056    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.744955    4.119270   14.678912    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223034    4.897839   16.928723    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.768949    2.484628   16.893930    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.989341    2.486541   16.904286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541812    4.922554   10.014500    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948596    7.388971   10.021470    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378788    4.912573    9.908926    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.814715    7.391962   10.017437    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219744    8.187099   12.320283    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783823    5.750569   12.332250    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383390    8.182445   12.302105    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961380    5.737129   12.334328    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.380373    6.520101   14.659446    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.807402    8.979159   14.630225    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201452    6.552364   14.611157    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632814    8.995898   14.604172    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371908    0.023928   16.897373    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638017    7.356133   16.901660    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.571221    0.015613   17.081966    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.810904    7.316042   17.013841    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381210   -0.006188   10.004511    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.780767    2.425740    9.995468    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856120   -0.003322    9.999310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289195    2.436064    9.974381    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.727404    3.287339   12.266929    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285636    0.802070   12.284131    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.197124    3.276151   12.288158    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785503    0.798133   12.313515    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.178402    1.631604   14.628187    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.627452    4.122053   14.618744    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.698620    1.640140   14.637326    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144567    4.124851   14.582752    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522446    4.871935   16.904009    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127044    2.493997   16.968041    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710103    4.904509   16.932003    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265315    2.481339   16.979462    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214616    4.935839    9.981883    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628977    7.404125    9.993448    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.701710    4.919700    9.866127    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117607    7.391102   10.003043    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525151    8.181487   12.311004    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122799    5.743905   12.295677    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051988    8.194141   12.310720    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.643517    5.764144   12.278118    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070747    6.573404   14.599950    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.452854    9.011250   14.622233    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.535553    6.534004   14.625927    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.949120    8.985459   14.625917    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.710462    0.013639   17.133446    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.966209    7.283032   17.040315    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.835865    0.043881   17.094529    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.097822    7.356691   17.053153    ( 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 17:29:31  -181.869407  -2.98
iter:   2 17:31:58  -181.867937  -3.56  -2.84
iter:   3 17:34:24  -181.873425c -3.96  -2.91
iter:   4 17:36:50  -181.798021c -4.37  -2.81
iter:   5 17:39:14  -181.790172c -5.00  -3.21
iter:   6 17:41:37  -181.788504c -5.08  -3.46
iter:   7 17:44:02  -181.787716c -5.42  -3.60
iter:   8 17:46:24  -181.787690c -5.76  -3.69
iter:   9 17:48:47  -181.787469c -5.94  -3.77
iter:  10 17:51:10  -181.788791c -5.71  -3.76
iter:  11 17:53:32  -181.787252c -6.05  -3.76
iter:  12 17:55:57  -181.787247c -6.53  -3.94
iter:  13 17:58:20  -181.787157c -6.74  -4.08c
iter:  14 18:00:48  -181.787179c -6.73  -4.13c
iter:  15 18:03:17  -181.786992c -6.89  -4.28c
iter:  16 18:05:39  -181.787127c -6.97  -4.25c
iter:  17 18:08:03  -181.786976c -7.34  -4.36c
iter:  18 18:10:27  -181.786993c -7.37  -4.45c
iter:  19 18:12:51  -181.786974c -7.49c -4.57c

Converged after 19 iterations.

Dipole moment: (-34.997531, -6.114815, 0.015016) |e|*Ang

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

Kinetic:       -337.395493
Potential:      +64.087707
External:        +0.000000
XC:             +97.758666
Entropy (-ST):   -3.511138
Local:           -4.482286
--------------------------
Free energy:   -183.542543
Extrapolated:  -181.786974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51943    1.45556
  0   470     -0.51009    1.41779
  0   471     -0.49826    1.36779
  0   472     -0.48382    1.30375

  1   469     -0.45306    1.15853
  1   470     -0.44229    1.10564
  1   471     -0.42151    1.00212
  1   472     -0.41607    0.97489


Fermi level: -0.42109

No gap

Forces in eV/Ang:
  0 Pd    0.00168    0.00032    0.03650
  1 Pd   -0.00296    0.00600    0.00005
  2 Pd   -0.01367   -0.00438    0.02521
  3 Pd    0.00159    0.01302   -0.01523
  4 Pd    0.00250   -0.01375   -0.02500
  5 Pd   -0.00608   -0.00040   -0.01411
  6 Pd   -0.01149   -0.01453   -0.01719
  7 Pd    0.00363   -0.00492    0.00212
  8 Au    0.02260    0.00164   -0.00989
  9 Pd   -0.00542   -0.01279   -0.03156
 10 Pd   -0.00275    0.01556    0.00291
 11 Pd    0.00544   -0.00844   -0.03862
 12 Pd    0.01422    0.00943   -0.02769
 13 Pd    0.01947   -0.02236   -0.00213
 14 Pd   -0.01619   -0.01441   -0.00243
 15 Pd    0.00445   -0.00987   -0.01436
 16 Pd    0.00574    0.00105    0.02049
 17 Au   -0.00884    0.01624    0.02331
 18 Pd   -0.01924    0.00162    0.01998
 19 Pd   -0.01070    0.00392   -0.00319
 20 Pd    0.00794    0.02275   -0.00890
 21 Pd    0.01127    0.01616    0.03039
 22 Pd   -0.01694    0.01579    0.00183
 23 Pd    0.00561   -0.02052    0.00594
 24 Pd    0.01266    0.00137    0.01967
 25 Pd    0.00369    0.00237   -0.00596
 26 Pd    0.01790   -0.00150   -0.01960
 27 Pd   -0.00617   -0.00296    0.02299
 28 Pd    0.01433    0.01757    0.01745
 29 Au    0.01793   -0.00312   -0.00707
 30 Au    0.01245   -0.00710    0.00203
 31 Pd   -0.00014    0.00531    0.01410
 32 Pd    0.01315    0.01204   -0.01408
 33 Pd    0.01429   -0.00820    0.02719
 34 Pd   -0.00657   -0.00833   -0.00136
 35 Pd   -0.00188   -0.01186   -0.02075
 36 Pd   -0.00196   -0.00116    0.00881
 37 Au    0.01472   -0.01328   -0.00809
 38 Pd   -0.00164   -0.01379   -0.00688
 39 Pd   -0.01378    0.00770    0.00303
 40 Au   -0.01015    0.00617   -0.01007
 41 Au   -0.00128    0.00803   -0.01639
 42 Pd    0.00290    0.00315   -0.00192
 43 Pd   -0.01646    0.00475   -0.00449
 44 Pd   -0.01462   -0.00556    0.00899
 45 Pd   -0.00117   -0.00008   -0.02961
 46 Pd    0.00849    0.00053   -0.00683
 47 Pd    0.00008   -0.00955   -0.01487
 48 Pd   -0.00091   -0.01195    0.00966
 49 Au    0.00775   -0.00090    0.01442
 50 Pd    0.01757    0.00542    0.01676
 51 Pd    0.00059    0.00963    0.00209
 52 Pd    0.00074    0.00391   -0.00778
 53 Pd   -0.00308    0.00750   -0.00384
 54 Pd    0.00350    0.01231   -0.01742
 55 Pd   -0.01348    0.00100   -0.03371
 56 Pd   -0.02088    0.00458   -0.01477
 57 Pd   -0.00651   -0.01658   -0.00164
 58 Au   -0.00668    0.00457    0.02355
 59 Au   -0.00537    0.00769    0.02020
 60 Au    0.00029    0.00883    0.01978
 61 Au   -0.01298   -0.00168    0.00746
 62 Au   -0.01706   -0.00236   -0.01609

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.712    59.712   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    251.467   251.467   1.1% |
Hamiltonian:                                40.310     0.144   0.0% |
 Atomic:                                    13.393    12.221   0.1% |
  XC Correction:                             1.172     1.172   0.0% |
 Calculate atomic Hamiltonians:             19.930    19.930   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 6.734     6.734   0.0% |
LCAO initialization:                       246.843     0.365   0.0% |
 LCAO eigensolver:                          10.457     0.005   0.0% |
  Calculate projections:                     0.162     0.162   0.0% |
  DenseAtomicCorrection:                     0.113     0.113   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           2.096     2.096   0.0% |
  Potential matrix:                          7.946     7.946   0.0% |
  Sum over cells:                            0.113     0.113   0.0% |
 LCAO to grid:                             233.897   233.897   1.0% |
 Set positions (LCAO WFS):                   2.124     0.511   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.194     1.194   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.904     0.904   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               22142.801  1568.619   6.9% |--|
 Davidson:                               18173.298  3478.122  15.2% |-----|
  Apply H:                                1506.140  1477.020   6.5% |--|
   HMM T:                                   29.120    29.120   0.1% |
  Subspace diag:                          2954.410     0.047   0.0% |
   calc_h_matrix:                         2094.208   556.794   2.4% ||
    Apply H:                              1537.414  1507.184   6.6% |--|
     HMM T:                                 30.231    30.231   0.1% |
   diagonalize:                             68.675    68.675   0.3% |
   rotate_psi:                             791.479   791.479   3.5% ||
  calc. matrices:                         6372.488  3346.143  14.7% |-----|
   Apply H:                               3026.345  2968.387  13.0% |----|
    HMM T:                                  57.957    57.957   0.3% |
  diagonalize:                            2426.103  2426.103  10.6% |---|
  rotate_psi:                             1436.035  1436.035   6.3% |--|
 Density:                                 1574.853     0.009   0.0% |
  Atomic density matrices:                   3.018     3.018   0.0% |
  Mix:                                     622.177   622.177   2.7% ||
  Multipole moments:                         0.145     0.145   0.0% |
  Pseudo density:                          949.503   949.494   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              762.515     3.394   0.0% |
  Atomic:                                  103.670    75.610   0.3% |
   XC Correction:                           28.060    28.060   0.1% |
  Calculate atomic Hamiltonians:           490.330   490.330   2.1% ||
  Communicate:                               4.142     4.142   0.0% |
  Poisson:                                   1.671     1.671   0.0% |
  XC 3D grid:                              159.308   159.308   0.7% |
 Orthonormalize:                            63.516     0.003   0.0% |
  calc_s_matrix:                            11.531    11.531   0.1% |
  inverse-cholesky:                          0.858     0.858   0.0% |
  projections:                              35.196    35.196   0.2% |
  rotate_psi_s:                             15.928    15.928   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      89.854    89.854   0.4% |
-------------------------------------------------------------------
Total:                                             22831.950 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:13:34 2023
