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

User:   lacmarco@node427.cluster
Date:   Mon Mar 27 11:59:23 2023
Arch:   x86_64
Pid:    3643
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: 251.52 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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 Au     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 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 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 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 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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     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 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:07:10  -235.714788
iter:   2 12:10:10  -218.554496  -1.30  -1.20
iter:   3 12:13:11  -210.009912  -1.37  -1.27
iter:   4 12:16:12  -234.511261  -0.77  -1.33
iter:   5 12:19:13  -197.485625  -1.04  -1.37
iter:   6 12:22:16  -187.743349  -1.93  -1.74
iter:   7 12:25:14  -183.979938  -2.16  -1.81
iter:   8 12:28:14  -182.755513  -2.21  -1.87
iter:   9 12:31:14  -182.611660  -2.23  -1.96
iter:  10 12:34:15  -182.246635  -2.77  -2.04
iter:  11 12:37:13  -181.771004  -3.18  -2.09
iter:  12 12:40:15  -181.580349  -3.23  -2.18
iter:  13 12:43:16  -181.517754c -3.01  -2.32
iter:  14 12:46:12  -181.449046c -3.60  -2.50
iter:  15 12:49:09  -181.478612c -3.90  -2.65
iter:  16 12:52:06  -181.483130c -3.95  -2.67
iter:  17 12:55:04  -181.397539c -3.91  -2.67
iter:  18 12:58:08  -181.371218c -3.91  -2.89
iter:  19 13:01:12  -181.367102c -4.65  -3.11
iter:  20 13:04:15  -181.366005c -4.97  -3.19
iter:  21 13:07:22  -181.365467c -4.85  -3.25
iter:  22 13:10:27  -181.376355c -5.02  -3.34
iter:  23 13:13:30  -181.364066c -5.20  -3.17
iter:  24 13:16:35  -181.363393c -6.05  -3.53
iter:  25 13:19:40  -181.363497c -6.12  -3.59
iter:  26 13:22:48  -181.363376c -6.11  -3.66
iter:  27 13:25:56  -181.363343c -6.08  -3.72
iter:  28 13:29:01  -181.363746c -6.25  -3.79
iter:  29 13:32:10  -181.363280c -6.52  -3.74
iter:  30 13:35:11  -181.363068c -6.49  -3.86
iter:  31 13:38:19  -181.363046c -6.24  -3.93
iter:  32 13:41:28  -181.363022c -6.67  -4.01c
iter:  33 13:44:35  -181.362970c -7.01  -4.06c
iter:  34 13:47:43  -181.363085c -7.09  -4.10c
iter:  35 13:50:52  -181.362999c -6.94  -4.07c
iter:  36 13:54:00  -181.362896c -6.92  -4.12c
iter:  37 13:57:08  -181.362920c -7.43c -4.36c

Converged after 37 iterations.

Dipole moment: (-30.724867, -0.159636, 0.051040) |e|*Ang

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

Kinetic:       -310.962598
Potential:      +42.857227
External:        +0.000000
XC:             +92.924961
Entropy (-ST):   -3.553909
Local:           -4.405556
--------------------------
Free energy:   -183.139875
Extrapolated:  -181.362920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51724    1.48196
  0   470     -0.49476    1.39113
  0   471     -0.47905    1.32267
  0   472     -0.45648    1.21818

  1   469     -0.44886    1.18163
  1   470     -0.43530    1.11534
  1   471     -0.42943    1.08629
  1   472     -0.41181    0.99838


Fermi level: -0.41213

No gap

Forces in eV/Ang:
  0 Pd    0.14783   -0.12156   -0.03732
  1 Pd   -0.05846   -0.03957   -0.09493
  2 Pd   -0.23200   -0.13878    0.06094
  3 Au    0.02478    0.09502   -0.61158
  4 Pd    0.29047    0.06352    0.27932
  5 Pd    0.06976   -0.26851    0.19587
  6 Au   -0.18303    0.21881   -0.01854
  7 Pd    0.00766   -0.15045   -0.21642
  8 Au   -0.03067   -0.00836   -0.03015
  9 Pd    0.22783    0.25363    0.17067
 10 Pd    0.32033    0.02886   -0.17287
 11 Pd   -0.21730   -0.08827    0.14024
 12 Pd   -0.02911   -0.18176   -0.07253
 13 Pd    0.12557   -0.06656   -0.19696
 14 Au    0.18159    0.15502    0.43969
 15 Pd   -0.07876    0.20233   -0.03883
 16 Pd   -0.01700   -0.04636    0.11242
 17 Pd   -0.06191    0.13372    0.05721
 18 Pd   -0.05459    0.11436    0.12405
 19 Pd    0.06096   -0.00889   -0.07344
 20 Pd   -0.05444    0.00838    0.06100
 21 Pd    0.01130   -0.08273   -0.29186
 22 Pd    0.00219    0.13470   -0.05291
 23 Au   -0.25884   -0.54804    0.19235
 24 Au   -0.00431    0.16477   -0.24425
 25 Pd    0.07976   -0.18626   -0.31393
 26 Pd    0.28959   -0.04846   -0.24639
 27 Pd    0.14787    0.01262   -0.08655
 28 Au    0.19269    0.00621    0.48104
 29 Pd    0.00731    0.07228    0.24611
 30 Au   -0.12992   -0.16530    0.62299
 31 Au    0.11039   -0.16383   -0.44783
 32 Pd   -0.02973   -0.00013   -0.02078
 33 Pd   -0.02461   -0.17102   -0.05054
 34 Au    0.10994   -0.03046   -0.61723
 35 Pd    0.11596    0.18063    0.09723
 36 Au   -0.00542   -0.19416    0.20231
 37 Pd   -0.24927    0.02955    0.19495
 38 Pd   -0.06102    0.03047    0.26897
 39 Pd   -0.17112   -0.07836    0.11384
 40 Au   -0.02708   -0.00377   -0.00008
 41 Pd   -0.15274    0.04200    0.09515
 42 Pd    0.01257    0.23291    0.10031
 43 Pd   -0.15239    0.09056   -0.20637
 44 Pd   -0.14905    0.07497    0.08301
 45 Pd    0.14448   -0.05547    0.05223
 46 Pd   -0.02622   -0.08406   -0.01163
 47 Au   -0.08969    0.15831   -0.43495
 48 Pd    0.01152    0.01114    0.08391
 49 Pd    0.20524    0.13798    0.04970
 50 Pd    0.06490   -0.11523    0.10044
 51 Pd   -0.08886   -0.16002    0.08826
 52 Pd   -0.06248    0.16447    0.03927
 53 Pd    0.01491   -0.12100    0.23442
 54 Pd    0.13106    0.17705    0.08665
 55 Pd    0.20729    0.07767   -0.18386
 56 Pd    0.00559   -0.00771   -0.07833
 57 Pd   -0.10837   -0.01415   -0.00959
 58 Pd   -0.28367    0.06047    0.07690
 59 Pd   -0.17439    0.14109    0.07739
 60 Pd   -0.21103    0.08873   -0.08184
 61 Pd    0.00655    0.00318   -0.13318
 62 Pd    0.13815   -0.01764   -0.11789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717054   -0.012156    9.996268    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115190    2.453415    9.990507    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516600   -0.013878   10.006094    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961043    2.466874    9.938842    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.406376    3.282848   12.344764    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965541    0.792273   12.336420    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.521497    3.298377   12.314979    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121802    0.804079   12.295190    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.536734    1.637412   14.630650    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981348    4.120983   14.650732    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.409362    1.641134   14.616378    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774364    4.086793   14.647689    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211947    4.896568   16.943245    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808651    2.450716   16.930802    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.976724    2.472874   16.994467    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.531925    4.934977    9.996117    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956865    7.367480   10.011242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.371138    4.928116   10.005721    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790635    7.383552   10.012405    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.220954    8.190351   12.309488    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790649    5.734706   12.322932    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378459    8.182967   12.287646    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958784    5.747338   12.311542    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.351446    6.498188   14.652900    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.795663    9.026842   14.609240    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.222834    6.534367   14.602272    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.662581    9.005518   14.609026    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392117    0.001262   16.941843    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.652892    7.372737   16.998601    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540532    0.007228   16.975109    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.783102    7.355586   17.012797    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.388368   -0.016383    9.955217    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793121    2.457359    9.997922    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862282   -0.017102    9.994946    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.294501    2.454326    9.938277    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713868    3.294559   12.326556    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.282965    0.799708   12.337064    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.189931    3.279451   12.336328    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789992    0.822171   12.343729    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.197746    1.630412   14.645049    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.630915    4.095243   14.633657    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.686998    1.642448   14.643180    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122293    4.118911   14.643697    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.524562    4.923800   16.929860    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106131    2.464869   16.958799    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716720    4.909198   16.955721    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280885    2.448966   16.949335    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.205890    4.930575    9.956505    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634774    7.373230   10.008391    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722796    4.928542   10.004970    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127526    7.360593   10.010044    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530915    8.175238   12.325658    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114788    5.750316   12.320760    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053878    8.179140   12.340274    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.646729    5.751573   12.325497    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073116    6.560760   14.615279    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471711    9.009594   14.625833    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.528963    6.551577   14.632707    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.930198    9.016411   14.641356    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.684832    0.014109   16.958237    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.937462    7.380990   16.942314    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865398    0.000318   16.937180    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.134851    7.370353   16.938709    ( 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 14:01:44  -188.856245  -1.54
iter:   2 14:04:54  -191.531677  -1.67  -1.90
iter:   3 14:08:03  -187.275597  -2.03  -1.87
iter:   4 14:11:08  -182.743475  -2.56  -1.95
iter:   5 14:14:17  -181.940898  -3.09  -2.30
iter:   6 14:17:26  -181.777296  -3.51  -2.51
iter:   7 14:20:35  -181.718217c -3.54  -2.65
iter:   8 14:23:45  -181.680043c -3.92  -2.74
iter:   9 14:26:54  -181.667646c -3.87  -2.89
iter:  10 14:30:04  -181.663407c -4.45  -3.05
iter:  11 14:33:16  -181.659609c -4.88  -3.13
iter:  12 14:36:26  -181.661702c -4.94  -3.21
iter:  13 14:39:36  -181.674377c -4.81  -3.23
iter:  14 14:42:46  -181.657369c -4.99  -3.09
iter:  15 14:45:56  -181.656971c -5.47  -3.40
iter:  16 14:49:06  -181.656635c -5.73  -3.48
iter:  17 14:52:16  -181.656071c -5.78  -3.55
iter:  18 14:55:25  -181.656721c -5.78  -3.64
iter:  19 14:58:35  -181.657644c -5.71  -3.63
iter:  20 15:01:45  -181.655690c -5.96  -3.52
iter:  21 15:04:54  -181.655625c -6.16  -3.78
iter:  22 15:08:03  -181.655612c -6.21  -3.86
iter:  23 15:11:12  -181.655536c -6.30  -3.93
iter:  24 15:14:20  -181.655645c -6.56  -4.01c
iter:  25 15:17:29  -181.655695c -6.76  -4.06c
iter:  26 15:20:37  -181.655629c -6.97  -3.99
iter:  27 15:23:49  -181.655664c -6.88  -4.10c
iter:  28 15:27:01  -181.655689c -7.08  -4.21c
iter:  29 15:30:14  -181.655700c -7.28  -4.27c
iter:  30 15:33:25  -181.655750c -7.70c -4.32c

Converged after 30 iterations.

Dipole moment: (-28.855676, 1.074756, 0.054299) |e|*Ang

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

Kinetic:       -323.734682
Potential:      +53.407403
External:        +0.000000
XC:             +94.839264
Entropy (-ST):   -3.555560
Local:           -4.389956
--------------------------
Free energy:   -183.433530
Extrapolated:  -181.655750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52155    1.47750
  0   470     -0.49611    1.37351
  0   471     -0.47963    1.30054
  0   472     -0.45826    1.20049

  1   469     -0.45572    1.18828
  1   470     -0.44306    1.12657
  1   471     -0.43432    1.08336
  1   472     -0.41706    0.99728


Fermi level: -0.41761

No gap

Forces in eV/Ang:
  0 Pd   -0.01928   -0.02265   -0.06547
  1 Pd   -0.00026   -0.00162   -0.06026
  2 Pd   -0.00468   -0.02274    0.01645
  3 Au   -0.00883   -0.00326   -0.15658
  4 Pd   -0.09416    0.00046   -0.00468
  5 Pd    0.06552    0.03233   -0.15475
  6 Au    0.14625    0.01633   -0.07654
  7 Pd    0.00143    0.02813   -0.11641
  8 Au    0.11284    0.14598    0.11172
  9 Pd   -0.04960   -0.14217    0.13808
 10 Pd   -0.03584    0.03657    0.05204
 11 Pd   -0.00182   -0.03821    0.17144
 12 Pd    0.00346   -0.05214   -0.07403
 13 Pd    0.06589   -0.04499   -0.06808
 14 Au    0.07666    0.06831    0.13492
 15 Pd   -0.02391    0.07613   -0.02268
 16 Pd   -0.03266   -0.00288    0.02520
 17 Pd   -0.04066    0.05750    0.08255
 18 Pd   -0.01089    0.01871    0.03711
 19 Pd    0.02754   -0.05511   -0.02869
 20 Pd    0.02452    0.00956   -0.02060
 21 Pd   -0.01534   -0.11414    0.02924
 22 Pd   -0.03026    0.01483   -0.02190
 23 Au    0.07233    0.12554    0.23773
 24 Au   -0.09308   -0.23727    0.09542
 25 Pd   -0.04246    0.05132    0.06993
 26 Pd    0.06283   -0.08507    0.08770
 27 Pd    0.07023    0.02903   -0.11059
 28 Au    0.02027   -0.02049    0.13479
 29 Pd   -0.00191    0.00244    0.03978
 30 Au   -0.02539   -0.01588    0.13821
 31 Au   -0.00013   -0.04817   -0.14517
 32 Pd    0.01753   -0.01232    0.05050
 33 Pd    0.02918   -0.06513    0.06113
 34 Au    0.00700   -0.00938   -0.17640
 35 Pd   -0.10254    0.01283   -0.03637
 36 Au   -0.02984    0.06759   -0.09478
 37 Pd    0.05069    0.02581   -0.07960
 38 Pd   -0.02957   -0.08336   -0.05734
 39 Pd   -0.01230    0.01005    0.04118
 40 Au   -0.01754   -0.01415    0.01919
 41 Pd   -0.05742    0.05333    0.02763
 42 Pd    0.03198    0.06137    0.04470
 43 Pd   -0.05494    0.02902   -0.09973
 44 Pd   -0.02963    0.02352    0.02473
 45 Pd    0.01986    0.00286    0.00545
 46 Pd   -0.02335   -0.02721    0.01462
 47 Au    0.01833    0.02363   -0.14982
 48 Pd    0.03095    0.01173    0.06889
 49 Pd    0.05202    0.05347    0.05232
 50 Pd    0.01648   -0.02822    0.07397
 51 Pd   -0.05554   -0.04586    0.03858
 52 Pd    0.01178    0.08509    0.01053
 53 Pd    0.06126    0.02647   -0.06572
 54 Pd   -0.00433   -0.00754   -0.09296
 55 Pd    0.02384    0.02513    0.09309
 56 Pd    0.02150   -0.03115   -0.01083
 57 Pd   -0.04617    0.02499   -0.05966
 58 Pd   -0.01988   -0.11109    0.02220
 59 Pd   -0.04405    0.01568    0.00382
 60 Pd   -0.09429    0.07381   -0.04185
 61 Pd   -0.02583   -0.00314   -0.03970
 62 Pd    0.03793    0.01769   -0.09300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717500   -0.016831    9.988285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114131    2.452537    9.982093    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511991   -0.018867   10.009008    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960492    2.468184    9.910552    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400956    3.284019   12.349161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974100    0.791161   12.322554    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.534638    3.304058   12.306089    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122097    0.804577   12.278354    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548819    1.653598   14.642619    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979811    4.109542   14.669188    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.410993    1.645734   14.619156    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770334    4.080964   14.669341    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211822    4.887533   16.933685    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818234    2.444510   16.919716    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.988499    2.483248   17.017306    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527863    4.947059    9.992896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952912    7.366342   10.016042    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.365499    4.936904   10.015965    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788455    7.387660   10.018742    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225110    8.184028   12.304985    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792434    5.735923   12.321702    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376942    8.168739   12.285777    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955436    5.751369   12.308159    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.354980    6.502583   14.682887    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.785172    9.003195   14.615615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219489    6.536828   14.604568    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.674711    8.995146   14.614499    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.402579    0.004732   16.927944    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.658553    7.370554   17.022155    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540447    0.008774   16.983894    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.777973    7.350897   17.039234    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.390298   -0.024658    9.931086    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794559    2.455978   10.003207    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865114   -0.027402   10.000896    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.297220    2.452740    9.907670    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704437    3.299175   12.324199    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.279531    0.803852   12.330021    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.191212    3.282860   12.330856    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785609    0.813380   12.342051    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.193356    1.630157   14.651662    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.628475    4.093594   14.635803    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.677884    1.649154   14.647948    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126093    4.129879   14.650464    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515731    4.928643   16.915067    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.100190    2.468821   16.963028    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721486    4.908541   16.957250    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277811    2.444441   16.950766    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.206361    4.936008    9.932082    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638440    7.374739   10.017577    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.732231    4.936954   10.011699    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130513    7.355406   10.020090    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523136    8.167288   12.331530    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115005    5.762733   12.322630    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060994    8.179971   12.337050    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.648552    5.753848   12.316622    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.079435    6.564940   14.622457    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474215    9.005972   14.623241    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.521888    6.554124   14.625863    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.922978    9.005046   14.645194    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676833    0.018348   16.960028    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.923194    7.390811   16.936190    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862623    0.000024   16.930392    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.141527    7.372021   16.926227    ( 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 15:38:03  -183.982269  -2.17
iter:   2 15:41:14  -188.055119  -2.10  -2.16
iter:   3 15:44:26  -183.088547  -2.44  -1.97
iter:   4 15:47:36  -181.891662  -3.27  -2.26
iter:   5 15:50:47  -181.745129  -3.84  -2.71
iter:   6 15:54:00  -181.727012c -4.26  -2.96
iter:   7 15:57:11  -181.718908c -4.59  -3.05
iter:   8 16:00:23  -181.712944c -4.34  -3.16
iter:   9 16:03:34  -181.711995c -4.85  -3.33
iter:  10 16:06:47  -181.712156c -5.33  -3.41
iter:  11 16:09:59  -181.711910c -5.47  -3.44
iter:  12 16:13:11  -181.710719c -5.74  -3.46
iter:  13 16:16:23  -181.709781c -5.44  -3.59
iter:  14 16:19:35  -181.710165c -5.96  -3.77
iter:  15 16:22:46  -181.709859c -6.34  -3.81
iter:  16 16:25:58  -181.709889c -6.46  -3.88
iter:  17 16:29:09  -181.709731c -6.12  -3.87
iter:  18 16:32:20  -181.709948c -6.32  -3.93
iter:  19 16:35:30  -181.709500c -6.52  -3.99
iter:  20 16:38:41  -181.709582c -6.85  -4.20c
iter:  21 16:41:51  -181.709493c -7.10  -4.27c
iter:  22 16:45:03  -181.709524c -7.39  -4.35c
iter:  23 16:48:14  -181.709521c -7.03  -4.36c
iter:  24 16:51:26  -181.709571c -7.43c -4.39c

Converged after 24 iterations.

Dipole moment: (-28.273520, 1.180669, 0.057575) |e|*Ang

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

Kinetic:       -326.138453
Potential:      +55.299511
External:        +0.000000
XC:             +95.366994
Entropy (-ST):   -3.554549
Local:           -4.460348
--------------------------
Free energy:   -183.486845
Extrapolated:  -181.709571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52545    1.47732
  0   470     -0.49775    1.36357
  0   471     -0.48146    1.29090
  0   472     -0.46152    1.19723

  1   469     -0.45838    1.18209
  1   470     -0.44639    1.12357
  1   471     -0.43781    1.08111
  1   472     -0.42051    0.99479


Fermi level: -0.42155

No gap

Forces in eV/Ang:
  0 Pd   -0.05875   -0.00168   -0.05399
  1 Pd    0.01500    0.02995   -0.03472
  2 Pd    0.05441    0.01176   -0.03856
  3 Au   -0.00137   -0.00885   -0.07869
  4 Pd   -0.06242   -0.00305   -0.03273
  5 Pd    0.00328    0.05409   -0.10093
  6 Au    0.02984   -0.03376   -0.04134
  7 Pd    0.01709    0.03558    0.08901
  8 Au   -0.02557   -0.08981    0.00891
  9 Pd   -0.00843   -0.01344    0.05010
 10 Pd   -0.09242   -0.02056    0.01426
 11 Pd   -0.00844    0.04827    0.02717
 12 Pd    0.01986    0.02110   -0.00171
 13 Pd    0.02619   -0.02879    0.06192
 14 Au    0.02601    0.01363    0.11112
 15 Pd    0.00430   -0.01306   -0.03907
 16 Pd   -0.01989    0.02839   -0.02341
 17 Pd   -0.01095    0.00120    0.04706
 18 Pd    0.00379   -0.01520   -0.02672
 19 Pd    0.01356    0.01076    0.06583
 20 Pd    0.02012   -0.04560    0.04865
 21 Pd   -0.03882   -0.01470    0.10244
 22 Pd    0.02379   -0.02282    0.11845
 23 Au    0.01193   -0.03300    0.08281
 24 Au    0.03247    0.05199    0.05486
 25 Pd    0.00645    0.02840    0.11690
 26 Pd   -0.07722   -0.00230    0.07250
 27 Pd    0.00104    0.01674   -0.05044
 28 Au   -0.03232   -0.01654    0.06579
 29 Pd   -0.00111   -0.00041   -0.04057
 30 Au    0.02651    0.01653    0.10510
 31 Au   -0.00532    0.01212   -0.09374
 32 Pd    0.01512   -0.01004    0.04999
 33 Pd    0.01923   -0.01910    0.03877
 34 Au   -0.01363    0.01304   -0.08237
 35 Pd   -0.01322   -0.01641   -0.05331
 36 Au    0.00006    0.02630   -0.05165
 37 Pd    0.03089    0.02179   -0.10109
 38 Pd   -0.00766   -0.02507   -0.08649
 39 Pd    0.04166   -0.01510   -0.09563
 40 Au    0.00518    0.04760   -0.03580
 41 Pd    0.06684   -0.04954   -0.05044
 42 Pd   -0.01258   -0.03494   -0.08478
 43 Pd   -0.00388    0.01652    0.00019
 44 Pd    0.01687   -0.00636    0.01893
 45 Pd   -0.04270    0.01263    0.02252
 46 Pd    0.00113    0.00215    0.05380
 47 Au    0.01980   -0.01943   -0.07595
 48 Pd    0.02078    0.00470   -0.00376
 49 Pd   -0.00756   -0.01011    0.00880
 50 Pd   -0.00075    0.02794   -0.01415
 51 Pd    0.04092    0.05088    0.01487
 52 Pd    0.00215   -0.06418    0.03767
 53 Pd   -0.00513    0.06074   -0.06503
 54 Pd   -0.03654   -0.04441   -0.02277
 55 Pd   -0.09995   -0.02324    0.07452
 56 Pd    0.01055    0.02279   -0.03332
 57 Pd    0.06936   -0.02798   -0.07254
 58 Pd    0.04376   -0.01376   -0.07872
 59 Pd    0.00993   -0.01835   -0.01066
 60 Pd   -0.03942    0.04353    0.04658
 61 Pd   -0.01492    0.00128    0.02608
 62 Pd   -0.02123    0.02435   -0.00459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711528   -0.019242    9.979003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115223    2.455492    9.974627    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515590   -0.019920   10.005899    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960235    2.468041    9.888606    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393006    3.284360   12.348171    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977902    0.795853   12.306692    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.542120    3.303168   12.298006    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124201    0.808222   12.281515    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.550180    1.649173   14.647901    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979226    4.104861   14.682414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.402303    1.645176   14.621094    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766985    4.084008   14.680977    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213938    4.885893   16.929686    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.825276    2.438652   16.921950    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.996555    2.489257   17.040267    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.526541    4.950824    9.987065    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949108    7.368994   10.015578    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.361918    4.940816   10.025362    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787865    7.387893   10.018509    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228444    8.182912   12.310594    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795174    5.731165   12.327095    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371973    8.161494   12.295650    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.956953    5.750783   12.320310    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.356570    6.498124   14.704185    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.785042    9.001191   14.623240    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219336    6.540219   14.617536    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.671486    8.990880   14.623810    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.407145    0.007979   16.916698    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.657715    7.367880   17.040341    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540320    0.009593   16.983473    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.778600    7.350392   17.063581    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.390852   -0.026977    9.909616    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796699    2.454318   10.010801    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868259   -0.034080   10.007320    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.297106    2.453530    9.884430    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699945    3.299731   12.317614    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.278257    0.807585   12.322348    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194195    3.286735   12.318046    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782870    0.807406   12.332616    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195824    1.628003   14.643570    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.628063    4.098443   14.632475    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.681590    1.646093   14.644294    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126091    4.130849   14.643620    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.511417    4.932690   16.908813    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.099333    2.469849   16.967097    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718926    4.909521   16.960615    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.276706    2.442682   16.957424    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.208436    4.936423    9.912601    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642218    7.375877   10.020858    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.735671    4.939447   10.015381    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.131790    7.356237   10.022562    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524619    8.169558   12.335755    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115072    5.760591   12.327807    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063074    8.186753   12.329370    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645566    5.750314   12.311115    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.071126    6.564124   14.632884    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476367    9.007232   14.618138    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526816    6.551783   14.614981    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.924182    8.999553   14.637874    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.674319    0.018379   16.959781    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.912563    7.399779   16.938958    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859919    0.000076   16.930349    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.142108    7.375356   16.920637    ( 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 16:56:04  -182.118728  -2.64
iter:   2 16:59:14  -183.423093  -2.83  -2.51
iter:   3 17:02:23  -181.984644  -3.09  -2.22
iter:   4 17:05:31  -181.753018  -4.04  -2.63
iter:   5 17:08:40  -181.747957c -4.59  -3.17
iter:   6 17:11:48  -181.745277c -4.88  -3.23
iter:   7 17:14:56  -181.742387c -4.97  -3.33
iter:   8 17:18:05  -181.741973c -5.14  -3.49
iter:   9 17:21:14  -181.741541c -5.68  -3.60
iter:  10 17:24:23  -181.742538c -5.70  -3.68
iter:  11 17:27:32  -181.742366c -5.64  -3.62
iter:  12 17:30:40  -181.741257c -5.98  -3.62
iter:  13 17:33:49  -181.740979c -6.25  -3.93
iter:  14 17:36:57  -181.741025c -6.64  -3.99
iter:  15 17:40:07  -181.740893c -6.75  -4.08c
iter:  16 17:43:16  -181.740906c -6.86  -4.15c
iter:  17 17:46:25  -181.740799c -6.68  -4.17c
iter:  18 17:49:34  -181.740814c -6.92  -4.18c
iter:  19 17:52:43  -181.740750c -7.33  -4.37c
iter:  20 17:55:52  -181.740751c -7.30  -4.47c
iter:  21 17:59:01  -181.740733c -7.58c -4.58c

Converged after 21 iterations.

Dipole moment: (-27.696680, 1.568043, 0.058005) |e|*Ang

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

Kinetic:       -329.648377
Potential:      +58.160541
External:        +0.000000
XC:             +96.001336
Entropy (-ST):   -3.547102
Local:           -4.480681
--------------------------
Free energy:   -183.514284
Extrapolated:  -181.740733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52887    1.47783
  0   470     -0.49996    1.35889
  0   471     -0.48393    1.28718
  0   472     -0.46478    1.19710

  1   469     -0.46042    1.17605
  1   470     -0.44878    1.11913
  1   471     -0.44031    1.07720
  1   472     -0.42290    0.99032


Fermi level: -0.42484

No gap

Forces in eV/Ang:
  0 Pd   -0.00814    0.01119    0.00978
  1 Pd    0.00443    0.00314   -0.01171
  2 Pd    0.01565    0.01800   -0.02460
  3 Au    0.00814    0.00258   -0.04454
  4 Pd    0.00393   -0.01568   -0.00385
  5 Pd   -0.02719    0.02520   -0.02944
  6 Au   -0.02146   -0.04388   -0.01028
  7 Pd    0.00372   -0.00628    0.04695
  8 Au   -0.01055   -0.04329   -0.01545
  9 Pd   -0.00930   -0.02208    0.00961
 10 Pd   -0.04155   -0.01130   -0.02019
 11 Pd    0.01129   -0.00870   -0.04886
 12 Pd    0.01185    0.02749    0.04878
 13 Pd    0.01155   -0.01268    0.05412
 14 Au   -0.01475   -0.01133    0.04996
 15 Pd    0.02553   -0.02945   -0.00767
 16 Pd    0.00682    0.00614    0.00199
 17 Pd    0.00744   -0.01641    0.03373
 18 Pd    0.00599   -0.01300    0.01199
 19 Pd   -0.02169    0.03207    0.06296
 20 Pd    0.02035   -0.02363    0.05159
 21 Pd    0.02245    0.03349    0.05505
 22 Pd    0.03111   -0.03183    0.07505
 23 Au    0.03198   -0.02312    0.05384
 24 Au    0.02444    0.03202    0.03345
 25 Pd   -0.00737    0.02231    0.08199
 26 Pd   -0.05866    0.02182    0.00256
 27 Pd   -0.03990   -0.00402   -0.00077
 28 Au   -0.02624    0.01449    0.05001
 29 Pd    0.00932    0.00626   -0.01155
 30 Au    0.01183    0.03203    0.06297
 31 Au    0.00527    0.03733   -0.06739
 32 Pd   -0.00142   -0.00544    0.00779
 33 Pd   -0.00592    0.02271   -0.01264
 34 Au   -0.00312    0.00327   -0.03636
 35 Pd    0.02982   -0.04514   -0.05216
 36 Au    0.04109    0.02657   -0.04185
 37 Pd   -0.00622    0.00225   -0.04351
 38 Pd   -0.01168    0.04108   -0.04221
 39 Pd    0.02390    0.02305   -0.08643
 40 Au    0.00097   -0.02989   -0.03103
 41 Pd    0.03872   -0.01619   -0.03270
 42 Pd   -0.02333   -0.07814   -0.06541
 43 Pd   -0.00099    0.00912    0.03017
 44 Pd    0.02901   -0.00609   -0.00808
 45 Pd   -0.03364   -0.00582    0.01183
 46 Pd    0.01946    0.01127   -0.00372
 47 Au   -0.00323   -0.00744   -0.02643
 48 Pd   -0.00541   -0.00490   -0.02384
 49 Pd   -0.02303   -0.02482   -0.01969
 50 Pd   -0.00279    0.02353   -0.02329
 51 Pd    0.03639    0.02778   -0.02188
 52 Pd   -0.01398   -0.05108    0.00963
 53 Pd   -0.03584    0.01503    0.00201
 54 Pd   -0.03626   -0.00285    0.01732
 55 Pd   -0.06119    0.00325    0.00457
 56 Pd   -0.01411    0.01422   -0.03604
 57 Pd    0.02777   -0.01798    0.00339
 58 Pd    0.05440    0.03464   -0.04043
 59 Pd    0.01958   -0.02023   -0.01239
 60 Pd    0.00024    0.02179    0.05450
 61 Pd    0.01164    0.01369    0.00781
 62 Pd   -0.04451    0.01265    0.00474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708406   -0.019340    9.975667    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116030    2.456724    9.968514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518162   -0.018610   10.001809    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961252    2.468645    9.868438    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389615    3.282313   12.348153    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976954    0.801090   12.293728    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544460    3.297402   12.291755    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125504    0.808628   12.285805    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.551903    1.645020   14.650092    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977116    4.097116   14.692387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393390    1.644352   14.619388    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766815    4.082304   14.682286    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216409    4.887526   16.933635    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.831491    2.433411   16.928405    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.999562    2.491817   17.060387    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529103    4.950280    9.983296    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948009    7.370531   10.016815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360608    4.941568   10.035915    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788106    7.386892   10.021707    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.227142    8.185957   12.320970    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.799614    5.726328   12.336364    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373460    8.160967   12.306929    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961391    5.746613   12.334867    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.362962    6.494548   14.726224    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.786236    8.999707   14.632442    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217314    6.545405   14.634924    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.664217    8.990415   14.628610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.404903    0.009216   16.909742    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.654675    7.368722   17.059099    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541680    0.011137   16.983523    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.779462    7.354109   17.086880    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.392229   -0.023884    9.887002    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797522    2.452630   10.015677    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869043   -0.035085   10.008876    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.297176    2.453921    9.864551    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700757    3.294001   12.306928    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283319    0.813937   12.311711    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194646    3.289105   12.305904    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779203    0.809673   12.322606    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199315    1.630830   14.629297    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.627514    4.095021   14.627186    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.686601    1.644222   14.639216    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123423    4.121690   14.633002    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.507879    4.936473   16.908031    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.102167    2.470142   16.968113    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.714022    4.908818   16.963826    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278612    2.442816   16.959317    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.208768    4.936620    9.896803    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.643459    7.375844   10.020398    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.735372    4.938370   10.015117    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132443    7.358929   10.022124    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528849    8.172723   12.335101    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113046    5.754967   12.331346    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059944    8.191474   12.326330    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639431    5.749194   12.309843    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060517    6.565313   14.638716    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.475489    9.008946   14.610435    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531001    6.548908   14.610417    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.931328    9.000355   14.630240    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.674709    0.016224   16.958190    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.905943    7.408250   16.946757    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860175    0.002114   16.929988    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.136999    7.378758   16.916677    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:03:39  -182.042108  -2.65
iter:   2 18:06:50  -181.877059  -3.11  -2.57
iter:   3 18:10:00  -181.795651c -3.87  -2.86
iter:   4 18:13:11  -181.813490c -4.23  -2.96
iter:   5 18:16:22  -181.766820c -4.63  -2.89
iter:   6 18:19:33  -181.762252c -4.71  -3.25
iter:   7 18:22:44  -181.761024c -4.94  -3.40
iter:   8 18:25:55  -181.760733c -5.42  -3.53
iter:   9 18:29:06  -181.760242c -5.77  -3.61
iter:  10 18:32:16  -181.762444c -5.55  -3.69
iter:  11 18:35:27  -181.761044c -5.69  -3.52
iter:  12 18:38:38  -181.759769c -6.07  -3.71
iter:  13 18:41:48  -181.759802c -6.48  -3.95
iter:  14 18:45:01  -181.759747c -6.75  -3.99
iter:  15 18:48:13  -181.759604c -6.61  -4.05c
iter:  16 18:51:25  -181.759631c -6.67  -4.14c
iter:  17 18:54:36  -181.759697c -6.85  -4.12c
iter:  18 18:57:47  -181.759479c -7.05  -4.18c
iter:  19 19:01:00  -181.759507c -7.38  -4.37c
iter:  20 19:04:13  -181.759489c -7.24  -4.44c
iter:  21 19:07:25  -181.759476c -7.44c -4.53c

Converged after 21 iterations.

Dipole moment: (-27.604754, 1.526127, 0.058426) |e|*Ang

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

Kinetic:       -333.170627
Potential:      +61.059600
External:        +0.000000
XC:             +96.619307
Entropy (-ST):   -3.539354
Local:           -4.498079
--------------------------
Free energy:   -183.529153
Extrapolated:  -181.759476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53102    1.47598
  0   470     -0.50227    1.35751
  0   471     -0.48696    1.28898
  0   472     -0.46748    1.19746

  1   469     -0.46244    1.17313
  1   470     -0.45110    1.11764
  1   471     -0.44242    1.07462
  1   472     -0.42457    0.98551


Fermi level: -0.42747

No gap

Forces in eV/Ang:
  0 Pd    0.03060    0.00388    0.02907
  1 Pd    0.00390   -0.01663   -0.01210
  2 Pd   -0.00771    0.00670   -0.00526
  3 Au    0.00464    0.01085   -0.00979
  4 Pd    0.01656   -0.01284    0.00308
  5 Pd   -0.02073   -0.01121   -0.00768
  6 Au   -0.01680   -0.01727   -0.01058
  7 Pd    0.01014   -0.03388   -0.00153
  8 Au   -0.00299   -0.01565   -0.01571
  9 Pd    0.00122    0.00233   -0.00799
 10 Pd    0.02189   -0.00938   -0.00785
 11 Pd    0.02469   -0.03793   -0.04003
 12 Pd    0.00385    0.01027    0.04152
 13 Pd   -0.00122   -0.00261   -0.00433
 14 Au   -0.02304   -0.01707   -0.00479
 15 Pd    0.02090   -0.01748    0.02720
 16 Pd    0.02677   -0.01303    0.03635
 17 Pd    0.01863   -0.01419    0.02633
 18 Pd    0.00608   -0.00382    0.05109
 19 Pd   -0.02270    0.01778    0.01523
 20 Pd    0.01198    0.01456    0.03786
 21 Pd    0.03994    0.01614    0.00751
 22 Pd    0.02388   -0.01668    0.03558
 23 Au   -0.00404   -0.03367    0.02886
 24 Au    0.01257    0.02543    0.02497
 25 Pd    0.00699   -0.02109    0.05021
 26 Pd   -0.01208    0.02420   -0.02548
 27 Pd   -0.03402   -0.00840    0.01473
 28 Au   -0.00905    0.02179    0.02534
 29 Pd    0.00858    0.01268    0.02256
 30 Au   -0.00007    0.02928    0.04330
 31 Au   -0.00539    0.01349   -0.01818
 32 Pd   -0.00781    0.01293   -0.04041
 33 Pd   -0.01324    0.03402   -0.04298
 34 Au   -0.00181    0.00326   -0.01192
 35 Pd    0.01910   -0.02178   -0.04495
 36 Au    0.01395    0.00444   -0.01996
 37 Pd    0.00023   -0.00100   -0.02323
 38 Pd   -0.00441    0.03034   -0.01043
 39 Pd   -0.01331    0.00366   -0.03182
 40 Au   -0.00505   -0.00961   -0.01644
 41 Pd    0.01290   -0.00676   -0.01079
 42 Pd   -0.02383   -0.03276   -0.00427
 43 Pd   -0.01946    0.00260    0.01989
 44 Pd    0.02137    0.00329   -0.02067
 45 Pd   -0.00834   -0.01147   -0.02264
 46 Pd    0.02394    0.00589   -0.04472
 47 Au   -0.01466    0.00256    0.01749
 48 Pd   -0.01680    0.00728   -0.00583
 49 Pd   -0.01644   -0.01126   -0.02437
 50 Pd   -0.00941    0.00288   -0.00215
 51 Pd    0.01171   -0.00028   -0.02452
 52 Pd   -0.01654   -0.00662   -0.01949
 53 Pd   -0.03191   -0.00654    0.00391
 54 Pd   -0.02063    0.01505    0.02842
 55 Pd   -0.01223   -0.00886   -0.02421
 56 Pd   -0.00523    0.01337   -0.02493
 57 Pd   -0.01189   -0.00147    0.04856
 58 Pd    0.00979    0.03924   -0.00083
 59 Pd    0.01485    0.00001   -0.00068
 60 Pd    0.00841    0.00732    0.03103
 61 Pd    0.01339    0.01878   -0.04097
 62 Pd   -0.03970    0.00325   -0.00690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710392   -0.019247    9.976742    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117105    2.455349    9.963426    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518796   -0.017424    9.999278    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962076    2.470190    9.857038    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388621    3.279902   12.348006    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974709    0.802408   12.284855    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.545124    3.292937   12.286550    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127730    0.804985   12.287196    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.552778    1.641395   14.650078    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976063    4.093365   14.697119    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391664    1.642801   14.618635    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769868    4.076997   14.679894    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218130    4.889116   16.939603    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.834617    2.430271   16.930013    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.998866    2.491428   17.070034    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.532521    4.948481    9.984870    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950610    7.369696   10.022197    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.362062    4.940636   10.044811    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788940    7.386051   10.029819    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224267    8.188881   12.327154    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803296    5.726104   12.345268    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378466    8.161253   12.313668    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966201    5.742844   12.346438    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.365165    6.489124   14.741626    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.787924    9.001231   14.640852    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217414    6.545023   14.650276    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.659709    8.992546   14.628926    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.400481    0.009139   16.907230    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.652206    7.371415   17.071623    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543238    0.013455   16.986515    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.779876    7.359353   17.104307    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.391821   -0.021565    9.873656    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797192    2.453601   10.013095    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868178   -0.031952   10.004844    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.296806    2.454650    9.852590    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702191    3.289229   12.295923    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.286345    0.817659   12.303654    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.195949    3.290488   12.296003    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.776940    0.813009   12.315806    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199073    1.631859   14.619165    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.626517    4.093609   14.622777    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690533    1.642301   14.635518    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119413    4.114625   14.628094    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.503204    4.938735   16.909199    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.105886    2.470906   16.966288    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710843    4.907274   16.962152    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282256    2.443323   16.954923    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.207394    4.937024    9.890807    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642306    7.377134   10.020298    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.733614    4.937029   10.012492    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.131539    7.360288   10.022390    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.531870    8.174035   12.332343    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110272    5.752177   12.330616    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055202    8.193514   12.323890    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633985    5.750043   12.311888    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053957    6.564240   14.639671    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.475019    9.011452   14.603751    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531419    6.547546   14.613580    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.935251    9.004476   14.626496    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676450    0.015513   16.957513    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.902985    7.413694   16.953838    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861481    0.005348   16.924057    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130030    7.380951   16.913196    ( 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 19:12:06  -181.973487  -2.88
iter:   2 19:15:17  -181.909039  -3.20  -2.66
iter:   3 19:18:30  -181.894049c -3.80  -2.84
iter:   4 19:21:42  -181.777357c -4.30  -2.73
iter:   5 19:24:54  -181.771205c -5.00  -3.20
iter:   6 19:28:08  -181.769304c -5.06  -3.37
iter:   7 19:31:19  -181.768042c -5.14  -3.49
iter:   8 19:34:31  -181.767929c -5.53  -3.64
iter:   9 19:37:46  -181.767819c -5.97  -3.73
iter:  10 19:41:01  -181.769464c -5.81  -3.79
iter:  11 19:44:15  -181.767636c -5.92  -3.58
iter:  12 19:47:30  -181.767461c -6.34  -3.98
iter:  13 19:50:42  -181.767431c -6.60  -4.06c
iter:  14 19:53:55  -181.767441c -6.93  -4.11c
iter:  15 19:57:09  -181.767373c -6.96  -4.16c
iter:  16 20:00:23  -181.767436c -6.83  -4.23c
iter:  17 20:03:35  -181.767353c -6.99  -4.06c
iter:  18 20:06:48  -181.767267c -7.23  -4.35c
iter:  19 20:10:01  -181.767270c -7.46c -4.45c

Converged after 19 iterations.

Dipole moment: (-27.837009, 1.157900, 0.057800) |e|*Ang

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

Kinetic:       -335.191176
Potential:      +62.740911
External:        +0.000000
XC:             +96.945839
Entropy (-ST):   -3.535141
Local:           -4.495274
--------------------------
Free energy:   -183.534840
Extrapolated:  -181.767270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53154    1.47210
  0   470     -0.50409    1.35878
  0   471     -0.48896    1.29120
  0   472     -0.46921    1.19843

  1   469     -0.46375    1.17210
  1   470     -0.45236    1.11631
  1   471     -0.44386    1.07421
  1   472     -0.42551    0.98262


Fermi level: -0.42899

No gap

Forces in eV/Ang:
  0 Pd    0.02696   -0.00873    0.01966
  1 Pd    0.00249   -0.01670   -0.01327
  2 Pd   -0.00824   -0.00432   -0.00388
  3 Au    0.00350    0.01020    0.00947
  4 Pd    0.01970   -0.00954    0.00676
  5 Pd    0.00651   -0.02365    0.01120
  6 Au   -0.01395    0.00882    0.01636
  7 Pd    0.00380   -0.02466   -0.01571
  8 Au    0.01766    0.02425   -0.02040
  9 Pd   -0.00623   -0.00035   -0.01464
 10 Pd    0.03144   -0.00578   -0.00141
 11 Pd    0.01833   -0.03107   -0.02083
 12 Pd   -0.00160   -0.00860    0.02207
 13 Pd   -0.01084    0.00438   -0.02985
 14 Au   -0.01259   -0.00537   -0.03895
 15 Pd    0.01033    0.01042    0.03712
 16 Pd    0.02080   -0.01768    0.04288
 17 Pd    0.01481   -0.00077    0.01056
 18 Pd    0.00451   -0.00519    0.03897
 19 Pd   -0.00102   -0.00862    0.00610
 20 Pd   -0.00003    0.02240    0.03374
 21 Pd    0.01004   -0.00077    0.01575
 22 Pd   -0.00532    0.00825    0.01573
 23 Au   -0.00848   -0.00238    0.01958
 24 Au   -0.00563   -0.02772    0.01303
 25 Pd   -0.00206   -0.01254    0.02200
 26 Pd    0.03051   -0.00079   -0.02683
 27 Pd   -0.00338   -0.00794    0.01691
 28 Au    0.00785    0.01134   -0.00384
 29 Pd    0.00683    0.01563    0.03621
 30 Au   -0.00986    0.01406    0.01186
 31 Au   -0.00511   -0.00558    0.01958
 32 Pd   -0.01405    0.01779   -0.05378
 33 Pd   -0.00950    0.01245   -0.04024
 34 Au    0.00299    0.00108   -0.00139
 35 Pd    0.00705    0.00873   -0.01359
 36 Au   -0.01214   -0.02128    0.00131
 37 Pd    0.00424   -0.00484   -0.00557
 38 Pd    0.00124   -0.00175   -0.00511
 39 Pd   -0.01156   -0.00619   -0.00251
 40 Au   -0.00346   -0.01608   -0.01255
 41 Pd   -0.01875    0.00816   -0.01317
 42 Pd    0.00166    0.01039    0.00427
 43 Pd   -0.01943    0.00101    0.01012
 44 Pd    0.00853    0.00972   -0.01589
 45 Pd    0.00237   -0.00149   -0.03022
 46 Pd    0.01103    0.00135   -0.05245
 47 Au   -0.00817    0.01724    0.03433
 48 Pd   -0.01669    0.00367    0.00759
 49 Pd   -0.00867    0.00918   -0.01682
 50 Pd   -0.00253   -0.00739    0.01135
 51 Pd   -0.00848   -0.01851   -0.00621
 52 Pd   -0.00207    0.02215   -0.01182
 53 Pd   -0.00335   -0.01505    0.00695
 54 Pd    0.00715    0.02178    0.01292
 55 Pd    0.02672    0.00862   -0.03447
 56 Pd   -0.00516   -0.01405   -0.01417
 57 Pd   -0.03424    0.01881    0.03693
 58 Pd   -0.01640    0.00219    0.00787
 59 Pd   -0.00338    0.01774    0.01678
 60 Pd   -0.00216    0.00016    0.00803
 61 Pd    0.00084    0.00846   -0.04761
 62 Pd   -0.01731    0.00601   -0.01090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713622   -0.020158    9.979146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117983    2.453215    9.959891    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518821   -0.017232    9.997331    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962814    2.471821    9.854196    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390153    3.277785   12.348272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974538    0.800694   12.282418    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.543555    3.291857   12.286662    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129102    0.801156   12.287346    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.554696    1.641730   14.647273    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974772    4.092028   14.696979    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393656    1.641191   14.618238    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773209    4.072087   14.676087    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218772    4.889146   16.944712    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.834376    2.429577   16.928062    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.997013    2.490492   17.069161    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.535181    4.948641    9.989604    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953919    7.367609   10.028885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.364415    4.939971   10.049425    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789900    7.384771   10.036835    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223190    8.189138   12.331106    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.804760    5.728150   12.353175    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380975    8.161579   12.319382    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967533    5.742162   12.353912    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.365112    6.486673   14.749526    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.788461    8.999399   14.645855    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217248    6.543806   14.659667    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.660622    8.993411   14.626440    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398233    0.008211   16.908287    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.651752    7.373610   17.075515    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544627    0.016133   16.991242    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.779264    7.363254   17.112139    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.390969   -0.020985    9.871065    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795457    2.456017   10.006050    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866851   -0.029275    9.998796    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.296821    2.455217    9.848260    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703719    3.288267   12.289913    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.286072    0.816544   12.300575    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197225    3.290494   12.290879    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.776333    0.813941   12.311769    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198307    1.631393   14.613916    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.625896    4.091519   14.619178    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690591    1.641933   14.631805    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118033    4.112606   14.625555    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.499469    4.939698   16.911357    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108629    2.472165   16.963796    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709330    4.906750   16.958127    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284963    2.443850   16.947531    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.206163    4.938922    9.892800    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639980    7.377979   10.020835    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.731522    4.937316   10.009401    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130850    7.360372   10.023378    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532600    8.173051   12.330622    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109109    5.752774   12.329367    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052906    8.193050   12.323298    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632506    5.752443   12.314138    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053608    6.564671   14.636404    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474199    9.010858   14.599355    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.528362    6.549022   14.618512    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.935440    9.006269   14.625070    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676980    0.017084   16.959176    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.901658    7.415826   16.958049    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861936    0.007511   16.916745    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125024    7.382723   16.910993    ( 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 20:14:41  -181.809331  -3.30
iter:   2 20:17:52  -181.907783  -3.72  -3.01
iter:   3 20:21:04  -181.824623c -4.04  -2.75
iter:   4 20:24:16  -181.773953c -4.68  -2.95
iter:   5 20:27:27  -181.773325c -5.33  -3.56
iter:   6 20:30:39  -181.773118c -5.57  -3.64
iter:   7 20:33:51  -181.772525c -5.67  -3.75
iter:   8 20:37:03  -181.772487c -5.93  -3.92
iter:   9 20:40:14  -181.772367c -6.22  -4.06c
iter:  10 20:43:26  -181.772538c -6.44  -4.10c
iter:  11 20:46:37  -181.772384c -6.58  -4.09c
iter:  12 20:49:49  -181.772411c -6.74  -4.21c
iter:  13 20:53:01  -181.772349c -6.98  -4.38c
iter:  14 20:56:10  -181.772401c -7.30  -4.52c
iter:  15 20:59:20  -181.772340c -7.42c -4.60c

Converged after 15 iterations.

Dipole moment: (-28.414340, 0.604010, 0.057532) |e|*Ang

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

Kinetic:       -334.932001
Potential:      +62.488559
External:        +0.000000
XC:             +96.933427
Entropy (-ST):   -3.533482
Local:           -4.495583
--------------------------
Free energy:   -183.539081
Extrapolated:  -181.772340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53111    1.46939
  0   470     -0.50476    1.36059
  0   471     -0.48958    1.29284
  0   472     -0.46990    1.20049

  1   469     -0.46386    1.17136
  1   470     -0.45250    1.11573
  1   471     -0.44448    1.07602
  1   472     -0.42546    0.98107


Fermi level: -0.42925

No gap

Forces in eV/Ang:
  0 Pd    0.00540   -0.00549    0.01367
  1 Pd    0.00498   -0.00626    0.00004
  2 Pd   -0.00023   -0.00389    0.00120
  3 Au   -0.00382    0.00135    0.02001
  4 Pd    0.01272   -0.00051    0.00138
  5 Pd    0.01003   -0.00957    0.02076
  6 Au    0.00263    0.00493    0.00036
  7 Pd   -0.00438   -0.00155   -0.01281
  8 Au    0.00244   -0.00434   -0.00607
  9 Pd    0.00655    0.01204   -0.01372
 10 Pd    0.02046   -0.00518   -0.00632
 11 Pd    0.00027    0.00440   -0.00203
 12 Pd   -0.00510   -0.00960    0.00059
 13 Pd   -0.01480    0.01343   -0.02968
 14 Au    0.00121    0.00329   -0.03613
 15 Pd   -0.00359    0.00954    0.02835
 16 Pd    0.00809   -0.00360    0.03087
 17 Pd    0.00799    0.00244    0.00907
 18 Pd    0.00256    0.00104    0.02505
 19 Pd    0.00981   -0.01394    0.00007
 20 Pd   -0.01106    0.00282    0.01381
 21 Pd   -0.01088   -0.00614    0.00477
 22 Pd   -0.00920    0.00882   -0.00578
 23 Au   -0.01001   -0.00583    0.02452
 24 Au    0.00269   -0.00752    0.01887
 25 Pd    0.00205   -0.01170   -0.00609
 26 Pd    0.01898   -0.00411    0.00151
 27 Pd    0.00802    0.00142    0.01116
 28 Au   -0.00385    0.00054   -0.00968
 29 Pd   -0.00107    0.00346    0.01267
 30 Au   -0.00359    0.00331    0.01098
 31 Au   -0.00286   -0.00506    0.01863
 32 Pd   -0.00539    0.00830   -0.03765
 33 Pd   -0.00079   -0.00139   -0.02215
 34 Au    0.00204   -0.00157    0.00191
 35 Pd   -0.01069    0.01053    0.00788
 36 Au   -0.01312   -0.01576   -0.00896
 37 Pd   -0.00064   -0.01117   -0.00087
 38 Pd    0.00927   -0.00780   -0.01033
 39 Pd   -0.00602   -0.00888    0.00935
 40 Au   -0.00344    0.00338   -0.01054
 41 Pd   -0.00691   -0.00184   -0.01053
 42 Pd    0.00742    0.02916    0.01687
 43 Pd   -0.00415   -0.00363    0.00213
 44 Pd   -0.00513    0.00244   -0.01582
 45 Pd   -0.00292    0.00811   -0.02572
 46 Pd   -0.00414    0.00066   -0.03501
 47 Au    0.00150    0.00668    0.03035
 48 Pd   -0.00837    0.00380    0.00650
 49 Pd   -0.00122    0.00846   -0.01042
 50 Pd    0.00185   -0.00127    0.00019
 51 Pd   -0.01231   -0.00929   -0.00192
 52 Pd    0.00607    0.01576   -0.00713
 53 Pd    0.01268   -0.00606   -0.00554
 54 Pd    0.01444    0.00324    0.00266
 55 Pd    0.01652   -0.00037   -0.01175
 56 Pd   -0.00349   -0.00505    0.00468
 57 Pd   -0.01151    0.01006    0.01696
 58 Pd   -0.01351   -0.01874    0.02217
 59 Pd   -0.00443    0.01933    0.01256
 60 Pd   -0.00019   -0.00299   -0.00409
 61 Pd   -0.00572   -0.00031   -0.02913
 62 Pd    0.00366    0.00464    0.00448

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    65.786    65.786   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    367.629   367.629   1.1% |
Hamiltonian:                                40.506     0.169   0.0% |
 Atomic:                                     4.263     2.206   0.0% |
  XC Correction:                             2.057     2.057   0.0% |
 Calculate atomic Hamiltonians:             27.040    27.040   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.106     0.106   0.0% |
 XC 3D grid:                                 8.920     8.920   0.0% |
LCAO initialization:                       256.969     0.434   0.0% |
 LCAO eigensolver:                          11.401     0.004   0.0% |
  Calculate projections:                     0.189     0.189   0.0% |
  DenseAtomicCorrection:                     0.182     0.182   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.608     1.608   0.0% |
  Potential matrix:                          9.318     9.318   0.0% |
  Sum over cells:                            0.085     0.085   0.0% |
 LCAO to grid:                             242.189   242.189   0.7% |
 Set positions (LCAO WFS):                   2.946     0.701   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.602     1.602   0.0% |
  ST tci:                                    0.517     0.517   0.0% |
  mktci:                                     0.121     0.121   0.0% |
PWDescriptor:                                0.913     0.913   0.0% |
Redistribute:                                0.108     0.108   0.0% |
SCF-cycle:                               31591.199   201.561   0.6% |
 Davidson:                               28608.409  6282.770  19.4% |-------|
  Apply H:                                2050.542  2015.727   6.2% |-|
   HMM T:                                   34.814    34.814   0.1% |
  Subspace diag:                          4559.585     0.051   0.0% |
   calc_h_matrix:                         2989.922   933.650   2.9% ||
    Apply H:                              2056.272  2018.692   6.2% |-|
     HMM T:                                 37.580    37.580   0.1% |
   diagonalize:                             76.309    76.309   0.2% |
   rotate_psi:                            1493.303  1493.303   4.6% |-|
  calc. matrices:                        10072.857  5978.850  18.4% |------|
   Apply H:                               4094.007  4024.165  12.4% |----|
    HMM T:                                  69.842    69.842   0.2% |
  diagonalize:                            2775.062  2775.062   8.6% |--|
  rotate_psi:                             2867.593  2867.593   8.8% |---|
 Density:                                 1736.213     0.010   0.0% |
  Atomic density matrices:                   4.008     4.008   0.0% |
  Mix:                                     663.525   663.525   2.0% ||
  Multipole moments:                         0.247     0.247   0.0% |
  Pseudo density:                         1068.422  1068.413   3.3% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              927.620     4.285   0.0% |
  Atomic:                                  146.025   100.019   0.3% |
   XC Correction:                           46.007    46.007   0.1% |
  Calculate atomic Hamiltonians:           579.531   579.531   1.8% ||
  Communicate:                               0.078     0.078   0.0% |
  Poisson:                                   2.491     2.491   0.0% |
  XC 3D grid:                              195.210   195.210   0.6% |
 Orthonormalize:                           117.396     0.004   0.0% |
  calc_s_matrix:                            19.930    19.930   0.1% |
  inverse-cholesky:                          1.387     1.387   0.0% |
  projections:                              63.720    63.720   0.2% |
  rotate_psi_s:                             32.355    32.355   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     126.889   126.889   0.4% |
-------------------------------------------------------------------
Total:                                             32450.001 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 21:00:13 2023
