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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 12:45:18 2023
Arch:   x86_64
Pid:    95745
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: 254.24 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Pd     Pd               
                 Pd     Pd    Pd     PAu    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Pd     Au     Pd     Pd           
               Pd    PPd    PAu    AAu    Pd                
                                                            
                Pd    APd    PPd    APd    Pd               
           Pd    PPd    APd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    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 Au     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 Au    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 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:52:02  -236.358820
iter:   2 12:54:17  -219.330006  -1.30  -1.20
iter:   3 12:56:35  -207.715160  -1.44  -1.27
iter:   4 12:58:54  -219.710523  -0.68  -1.33
iter:   5 13:01:15  -192.728741  -1.23  -1.47
iter:   6 13:03:33  -186.513410  -2.01  -1.77
iter:   7 13:05:53  -184.291680  -2.35  -1.82
iter:   8 13:08:11  -183.238618  -1.97  -1.89
iter:   9 13:10:31  -182.812896  -2.51  -2.01
iter:  10 13:12:52  -182.265405  -2.91  -2.05
iter:  11 13:15:13  -182.284337  -3.24  -2.14
iter:  12 13:17:34  -182.117762c -3.24  -2.18
iter:  13 13:19:52  -181.985307c -3.15  -2.28
iter:  14 13:22:57  -181.915765c -3.37  -2.43
iter:  15 13:25:19  -182.024859c -3.54  -2.56
iter:  16 13:27:43  -181.789067c -3.68  -2.51
iter:  17 13:30:07  -181.766225c -3.74  -2.75
iter:  18 13:32:32  -181.754832c -4.12  -2.91
iter:  19 13:34:57  -181.739046c -4.56  -3.00
iter:  20 13:37:19  -181.737518c -4.69  -3.11
iter:  21 13:39:43  -181.754895c -4.65  -3.18
iter:  22 13:42:07  -181.736050c -4.77  -3.08
iter:  23 13:44:30  -181.733408c -5.21  -3.28
iter:  24 13:46:56  -181.735589c -5.39  -3.43
iter:  25 13:49:22  -181.732768c -5.67  -3.44
iter:  26 13:51:48  -181.732809c -5.87  -3.60
iter:  27 13:54:15  -181.733597c -5.65  -3.72
iter:  28 13:56:43  -181.732722c -6.11  -3.75
iter:  29 13:59:12  -181.732624c -6.16  -3.79
iter:  30 14:01:40  -181.732744c -6.19  -4.00c
iter:  31 14:04:06  -181.732576c -6.50  -4.11c
iter:  32 14:06:34  -181.732661c -6.90  -4.15c
iter:  33 14:08:59  -181.732560c -6.85  -4.28c
iter:  34 14:11:23  -181.732368c -6.73  -4.46c
iter:  35 14:13:47  -181.732465c -7.41c -4.41c

Converged after 35 iterations.

Dipole moment: (-31.634911, -1.464668, 0.039557) |e|*Ang

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

Kinetic:       -309.988417
Potential:      +41.177499
External:        +0.000000
XC:             +93.268982
Entropy (-ST):   -3.542362
Local:           -4.419348
--------------------------
Free energy:   -183.503646
Extrapolated:  -181.732465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50807    1.43476
  0   470     -0.49823    1.39398
  0   471     -0.48554    1.33911
  0   472     -0.46252    1.23360

  1   469     -0.44807    1.16422
  1   470     -0.43772    1.11346
  1   471     -0.42019    1.02631
  1   472     -0.41625    1.00661


Fermi level: -0.41493

No gap

Forces in eV/Ang:
  0 Pd   -0.19568    0.20051   -0.07201
  1 Pd   -0.15229    0.00292    0.09793
  2 Au    0.12175    0.17164   -0.45878
  3 Pd    0.09514    0.01760    0.07885
  4 Pd   -0.16988    0.09643   -0.06689
  5 Pd   -0.16494    0.00301    0.06940
  6 Pd   -0.03977   -0.09210    0.17425
  7 Pd   -0.02613    0.23498    0.22813
  8 Pd   -0.24793   -0.01836   -0.22498
  9 Pd   -0.00622    0.33739    0.02377
 10 Au   -0.20078    0.07472    0.04998
 11 Pd   -0.19981    0.24910    0.18748
 12 Au   -0.10791    0.03109    0.24281
 13 Pd    0.07874   -0.03875    0.06199
 14 Au   -0.08136    0.15987    0.41653
 15 Au    0.12719   -0.16280   -0.42955
 16 Pd   -0.01917    0.08253   -0.11118
 17 Pd   -0.01216   -0.15921   -0.08701
 18 Au    0.02316   -0.10152   -0.80723
 19 Pd    0.39283    0.09525    0.37357
 20 Au    0.12201   -0.39576    0.26024
 21 Au   -0.31024    0.30139    0.22399
 22 Pd   -0.14153   -0.12349    0.27720
 23 Pd   -0.09396   -0.20659    0.41922
 24 Pd    0.17792   -0.01560   -0.04834
 25 Pd    0.03037    0.10641    0.00446
 26 Pd   -0.11913   -0.17878   -0.04809
 27 Pd   -0.01187   -0.08830    0.06839
 28 Pd   -0.07411    0.12541   -0.08744
 29 Pd    0.03741   -0.13337   -0.04972
 30 Pd    0.01775    0.01738   -0.22794
 31 Pd   -0.00075    0.05943   -0.05505
 32 Pd   -0.00835    0.07508   -0.00970
 33 Pd    0.14052    0.08085   -0.03349
 34 Pd    0.05464    0.01958    0.13049
 35 Pd   -0.01531    0.00349    0.06935
 36 Pd    0.16409    0.11691   -0.07604
 37 Pd    0.21971    0.08683   -0.16050
 38 Au    0.00643   -0.10183   -0.39681
 39 Au    0.31867    0.06865    0.18291
 40 Pd    0.19096    0.06828   -0.23110
 41 Pd    0.16419    0.16011   -0.19175
 42 Pd    0.00115   -0.01521   -0.09975
 43 Pd   -0.04523   -0.04836   -0.23607
 44 Pd   -0.03587    0.14199   -0.07393
 45 Pd    0.11141   -0.12869   -0.06841
 46 Pd    0.05999    0.06354    0.05501
 47 Pd    0.15349   -0.14089   -0.03390
 48 Pd    0.08944   -0.10803    0.02274
 49 Pd   -0.22581   -0.12682    0.10245
 50 Au   -0.09836    0.15018   -0.42847
 51 Pd    0.03183   -0.07224    0.20205
 52 Pd   -0.12214   -0.08515    0.39416
 53 Pd   -0.19702   -0.12017    0.22916
 54 Pd    0.18063   -0.03574    0.08684
 55 Pd   -0.10022   -0.05124   -0.23456
 56 Pd   -0.00020   -0.29280   -0.06179
 57 Pd    0.15023   -0.10254   -0.17999
 58 Pd   -0.05281   -0.19901   -0.03578
 59 Au    0.01127   -0.03783    0.41800
 60 Pd    0.03245   -0.03611   -0.21987
 61 Pd   -0.05410    0.01840    0.08960
 62 Au    0.01192   -0.00241    0.39475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682704    0.020051    9.992799    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105807    2.457664   10.009793    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551976    0.017164    9.954122    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968079    2.459133   10.007885    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360342    3.286139   12.310144    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942071    0.819425   12.323772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535824    3.267286   12.334257    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118423    0.842622   12.339646    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.515007    1.636412   14.611168    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957943    4.129359   14.636042    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.357251    1.645720   14.638663    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776113    4.120530   14.652413    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.204067    4.917853   16.974778    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803968    2.453497   16.956697    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.950429    2.473359   16.992151    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.552520    4.898464    9.957045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956648    7.380370    9.988882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376113    4.898823    9.991299    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.798409    7.361964    9.919277    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.254142    8.200766   12.354189    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.808295    5.694292   12.342856    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.346306    8.221379   12.339232    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.944412    5.721519   12.344552    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367933    6.532333   14.675588    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.813886    9.008804   14.628832    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217895    6.563633   14.634111    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621710    8.992486   14.628856    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376142   -0.008830   16.957337    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626212    7.384657   16.941754    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543541   -0.013337   16.945526    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797869    7.373854   16.927703    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377254    0.005943    9.994495    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795259    2.464880    9.999030    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.878795    0.008085    9.996651    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288972    2.459330   10.013049    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700740    3.276845   12.323767    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.299916    0.830815   12.309229    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.236830    3.285179   12.300783    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796737    0.808941   12.277151    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.246725    1.645113   14.651956    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.652718    4.102448   14.610555    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.718691    1.654259   14.614490    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121151    4.094099   14.623690    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535277    4.909908   16.926890    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117449    2.471571   16.943104    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713413    4.901875   16.943657    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.289506    2.463726   16.955999    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.230207    4.900655    9.996610    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642567    7.361313   10.002274    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679691    4.902062   10.010245    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.111200    7.387134    9.957153    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542983    8.184016   12.337038    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.108822    5.725353   12.356249    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.032685    8.179223   12.339749    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.651686    5.730294   12.325517    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042365    6.547868   14.610209    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471131    8.981084   14.627486    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554824    6.542738   14.615666    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953284    8.990463   14.630088    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703399   -0.003783   16.992298    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961810    7.368505   16.928511    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859333    0.001840   16.959458    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.122228    7.371875   16.989972    ( 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 14:17:12  -187.995494  -1.57
iter:   2 14:19:33  -192.068094  -1.72  -1.95
iter:   3 14:21:54  -186.215982  -2.14  -1.85
iter:   4 14:24:19  -182.935762  -2.65  -2.02
iter:   5 14:27:05  -182.284396  -3.20  -2.33
iter:   6 14:29:31  -182.148969  -3.44  -2.55
iter:   7 14:31:58  -182.065621c -3.46  -2.64
iter:   8 14:34:25  -182.038047c -3.84  -2.80
iter:   9 14:36:54  -182.031846c -3.95  -2.93
iter:  10 14:39:22  -182.028083c -4.56  -3.04
iter:  11 14:41:50  -182.023775c -5.02  -3.11
iter:  12 14:44:18  -182.020775c -4.77  -3.17
iter:  13 14:46:46  -182.023553c -4.87  -3.29
iter:  14 14:49:13  -182.020528c -5.19  -3.31
iter:  15 14:51:41  -182.019748c -5.56  -3.42
iter:  16 14:54:06  -182.020592c -5.67  -3.50
iter:  17 14:56:33  -182.019673c -5.71  -3.50
iter:  18 14:59:01  -182.018750c -5.87  -3.59
iter:  19 15:01:30  -182.018753c -5.95  -3.72
iter:  20 15:03:57  -182.018715c -6.20  -3.77
iter:  21 15:06:24  -182.018325c -6.01  -3.76
iter:  22 15:08:49  -182.019030c -6.01  -3.92
iter:  23 15:11:14  -182.018490c -6.28  -3.86
iter:  24 15:13:42  -182.018412c -6.78  -4.08c
iter:  25 15:16:06  -182.018487c -7.08  -4.15c
iter:  26 15:18:35  -182.018471c -7.01  -4.18c
iter:  27 15:21:02  -182.018463c -6.99  -4.19c
iter:  28 15:23:27  -182.018601c -7.25  -4.32c
iter:  29 15:25:51  -182.018541c -7.41c -4.28c

Converged after 29 iterations.

Dipole moment: (-35.314239, -3.623718, 0.045678) |e|*Ang

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

Kinetic:       -325.848647
Potential:      +54.842721
External:        +0.000000
XC:             +95.161865
Entropy (-ST):   -3.541021
Local:           -4.403969
--------------------------
Free energy:   -183.789051
Extrapolated:  -182.018541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51292    1.43083
  0   470     -0.50295    1.38938
  0   471     -0.49002    1.33319
  0   472     -0.46393    1.21265

  1   469     -0.45319    1.16084
  1   470     -0.44319    1.11177
  1   471     -0.42584    1.02549
  1   472     -0.41938    0.99319


Fermi level: -0.42074

No gap

Forces in eV/Ang:
  0 Pd    0.01324    0.04332   -0.02558
  1 Pd   -0.06132    0.00962    0.09189
  2 Au   -0.04755   -0.00969   -0.17149
  3 Pd    0.02692   -0.00927    0.05858
  4 Pd   -0.05778   -0.06407    0.03492
  5 Pd   -0.04874    0.00017   -0.01795
  6 Pd   -0.03098    0.04318   -0.01377
  7 Pd    0.02719   -0.00788   -0.09345
  8 Pd    0.01498    0.04982    0.08839
  9 Pd   -0.02551    0.00353    0.12854
 10 Au   -0.00449    0.01184    0.02205
 11 Pd   -0.02982   -0.01484    0.21454
 12 Au    0.00768    0.01392    0.08612
 13 Pd    0.01099   -0.04477    0.01488
 14 Au   -0.04447    0.03459    0.15319
 15 Au   -0.04593    0.00676   -0.12455
 16 Pd    0.00363    0.00357    0.01773
 17 Pd    0.04192    0.00515   -0.00071
 18 Au    0.00147   -0.01065   -0.15394
 19 Pd   -0.10295   -0.02325   -0.14442
 20 Au   -0.02734    0.19878   -0.08878
 21 Au    0.21430   -0.15091   -0.11167
 22 Pd   -0.02112   -0.01086   -0.04581
 23 Pd    0.03649   -0.05709    0.17243
 24 Pd   -0.05696    0.00543    0.04190
 25 Pd   -0.00356   -0.06474    0.05379
 26 Pd    0.04874    0.03509    0.08857
 27 Pd   -0.01648   -0.00822   -0.02120
 28 Pd    0.01496   -0.00243   -0.06948
 29 Pd    0.02204    0.01850   -0.06299
 30 Pd    0.00326    0.01618   -0.11934
 31 Pd   -0.03105    0.00649   -0.04479
 32 Pd    0.02230    0.07012   -0.04323
 33 Pd    0.09320    0.02385   -0.05642
 34 Pd    0.01915    0.00557    0.01465
 35 Pd    0.04325    0.03441   -0.01001
 36 Pd   -0.02058    0.12358    0.02970
 37 Pd    0.05275   -0.08563    0.02248
 38 Au    0.01215    0.02780    0.07033
 39 Au   -0.04358    0.00717   -0.08025
 40 Pd   -0.00522    0.07918   -0.00529
 41 Pd    0.04218   -0.03123    0.06436
 42 Pd    0.03122    0.00962   -0.02206
 43 Pd   -0.02878    0.02511   -0.15585
 44 Pd   -0.01167    0.01798   -0.07654
 45 Pd    0.00928   -0.00966   -0.09474
 46 Pd    0.07647    0.05526    0.03439
 47 Pd    0.03237   -0.02172   -0.02512
 48 Pd   -0.02029   -0.02953    0.05971
 49 Pd   -0.00145   -0.02883    0.09750
 50 Au    0.00340   -0.02451   -0.09974
 51 Pd   -0.12852   -0.07757   -0.06821
 52 Pd    0.02590   -0.02711   -0.08684
 53 Pd    0.04060   -0.02749   -0.02922
 54 Pd    0.01985   -0.01522   -0.02070
 55 Pd    0.02038   -0.02419    0.10945
 56 Pd   -0.02711   -0.04246    0.01364
 57 Pd   -0.06544   -0.02039    0.05200
 58 Pd    0.02982    0.01873    0.14345
 59 Au   -0.00012    0.03072    0.13822
 60 Pd   -0.02828   -0.02846   -0.10483
 61 Pd   -0.02225   -0.01364    0.03512
 62 Au   -0.00633   -0.06061    0.15572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681222    0.027521    9.989067    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097160    2.458713   10.020841    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548784    0.018664    9.929458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972290    2.458421   10.015169    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351808    3.280848   12.312818    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934555    0.819487   12.322911    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532000    3.270455   12.335370    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120885    0.845241   12.333211    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.512942    1.641355   14.617120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955183    4.134671   14.649839    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.353840    1.648053   14.641702    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770066    4.122627   14.677606    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.203289    4.919764   16.987346    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806271    2.448245   16.959162    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.944585    2.479320   17.014280    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.549578    4.896786    9.937720    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956747    7.381952    9.989108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380321    4.897029    9.989951    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.798902    7.359363    9.891344    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.249125    8.199728   12.344552    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.807222    5.709291   12.337380    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.364182    8.210005   12.330830    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940128    5.718573   12.343821    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370375    6.523334   14.699770    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810532    9.009144   14.632507    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217967    6.558419   14.639804    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625064    8.993538   14.637418    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374244   -0.010984   16.956121    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626691    7.386240   16.933203    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546395   -0.013355   16.938207    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798470    7.375801   16.911878    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373994    0.007493    9.989002    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797470    2.473316    9.994365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.890605    0.011764    9.990258    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291776    2.460199   10.016493    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705041    3.280496   12.323735    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.300167    0.845457   12.311222    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.245567    3.277493   12.300784    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.798103    0.810357   12.278696    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.246834    1.646869   14.646240    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.654970    4.111733   14.606616    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.725509    1.653337   14.618414    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124435    4.094883   14.619921    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531603    4.911827   16.907126    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115703    2.475532   16.934013    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716016    4.898979   16.932743    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.298387    2.470438   16.960402    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235843    4.896318    9.993485    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641755    7.356640   10.008854    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.676231    4.897188   10.021947    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.110115    7.386770    9.940440    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530003    8.174842   12.332861    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109742    5.721269   12.352938    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.034045    8.174587   12.340049    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.656408    5.728178   12.324623    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043029    6.544587   14.618224    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468292    8.972352   14.628008    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550178    6.539102   14.618470    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955630    8.989507   14.644572    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703551   -0.001123   17.012883    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.959326    7.364998   16.914322    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.856212    0.000682   16.964445    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121740    7.365499   17.012048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:29:19  -183.831267  -2.37
iter:   2 15:31:46  -192.563924  -2.03  -2.20
iter:   3 15:34:11  -182.559462  -2.52  -1.85
iter:   4 15:36:39  -182.122864  -3.30  -2.56
iter:   5 15:39:08  -182.090308c -3.95  -2.97
iter:   6 15:41:31  -182.083109c -4.36  -3.09
iter:   7 15:43:56  -182.077563c -4.87  -3.16
iter:   8 15:46:22  -182.074996c -4.62  -3.27
iter:   9 15:48:47  -182.077147c -5.13  -3.42
iter:  10 15:51:13  -182.073183c -5.41  -3.35
iter:  11 15:53:39  -182.073376c -5.83  -3.56
iter:  12 15:56:05  -182.072903c -5.87  -3.61
iter:  13 15:58:31  -182.072427c -5.60  -3.72
iter:  14 16:00:59  -182.072731c -6.15  -3.81
iter:  15 16:03:27  -182.072713c -6.40  -3.84
iter:  16 16:05:58  -182.072407c -6.55  -3.86
iter:  17 16:08:28  -182.072398c -6.41  -3.91
iter:  18 16:10:56  -182.072214c -6.45  -4.07c
iter:  19 16:13:27  -182.072154c -6.72  -4.18c
iter:  20 16:15:57  -182.072265c -6.92  -4.29c
iter:  21 16:18:24  -182.072358c -6.82  -4.36c
iter:  22 16:20:52  -182.072171c -7.23  -4.20c
iter:  23 16:23:22  -182.072233c -7.39  -4.49c
iter:  24 16:25:51  -182.072218c -7.80c -4.59c

Converged after 24 iterations.

Dipole moment: (-34.952019, -4.231712, 0.046644) |e|*Ang

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

Kinetic:       -328.081347
Potential:      +56.563753
External:        +0.000000
XC:             +95.671972
Entropy (-ST):   -3.536452
Local:           -4.458370
--------------------------
Free energy:   -183.840444
Extrapolated:  -182.072218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51577    1.42571
  0   470     -0.50792    1.39304
  0   471     -0.49350    1.33045
  0   472     -0.46529    1.19956

  1   469     -0.45762    1.16246
  1   470     -0.44746    1.11261
  1   471     -0.42876    1.01960
  1   472     -0.42416    0.99659


Fermi level: -0.42484

No gap

Forces in eV/Ang:
  0 Pd    0.03984   -0.02129   -0.00897
  1 Pd    0.00382    0.01150    0.02576
  2 Au   -0.03843   -0.02284   -0.10321
  3 Pd   -0.01500   -0.00358    0.02355
  4 Pd    0.03979    0.01286    0.08037
  5 Pd   -0.02151   -0.04379   -0.01738
  6 Pd    0.00751    0.05209   -0.02946
  7 Pd    0.02155   -0.06637   -0.06687
  8 Pd    0.06859    0.03074    0.06758
  9 Pd    0.01775   -0.06536    0.06925
 10 Au   -0.00241    0.00731    0.04241
 11 Pd   -0.00269   -0.02202    0.07083
 12 Au    0.03125   -0.00388    0.07683
 13 Pd    0.00841   -0.05001    0.01426
 14 Au    0.00539   -0.00791    0.08753
 15 Au   -0.02500    0.01432   -0.06774
 16 Pd    0.01304   -0.01209    0.02388
 17 Pd    0.01948    0.03259    0.01694
 18 Au    0.00011    0.00699   -0.10768
 19 Pd   -0.06776   -0.00030   -0.12011
 20 Au   -0.00938    0.01264   -0.02251
 21 Au    0.01948   -0.03747   -0.03585
 22 Pd    0.01568    0.00475   -0.05163
 23 Pd    0.01635   -0.03911   -0.00366
 24 Pd   -0.05333    0.01678   -0.01578
 25 Pd    0.00099   -0.04290   -0.03151
 26 Pd    0.01162    0.03011   -0.02269
 27 Pd    0.00655    0.01704   -0.00438
 28 Pd    0.02270   -0.02456   -0.00824
 29 Pd    0.00066    0.04364   -0.01899
 30 Pd    0.00841    0.02986   -0.00936
 31 Pd    0.00470   -0.00345   -0.00658
 32 Pd    0.02350    0.01771   -0.01143
 33 Pd    0.01543    0.01084   -0.01431
 34 Pd    0.00144    0.00465   -0.04011
 35 Pd    0.03391    0.01340    0.04514
 36 Pd    0.02431   -0.07764    0.05138
 37 Pd   -0.07620    0.04260    0.05528
 38 Au   -0.02344   -0.00242    0.02684
 39 Au   -0.04376   -0.00123    0.01211
 40 Pd   -0.04928    0.00306    0.03615
 41 Pd   -0.02027   -0.04182    0.06179
 42 Pd   -0.00396    0.00207   -0.04143
 43 Pd   -0.02284    0.02025   -0.03541
 44 Pd    0.00376   -0.00627   -0.02095
 45 Pd   -0.01697    0.01214   -0.04156
 46 Pd    0.01251    0.02052   -0.01063
 47 Pd   -0.00716    0.01006   -0.00775
 48 Pd   -0.02554   -0.00140    0.02787
 49 Pd    0.04205    0.01410    0.02270
 50 Au    0.00508   -0.01888   -0.05995
 51 Pd    0.01563   -0.00832   -0.05307
 52 Pd    0.03753    0.00837   -0.11725
 53 Pd    0.01895    0.00744   -0.04391
 54 Pd   -0.04618    0.01426    0.00821
 55 Pd    0.04358    0.00771    0.07624
 56 Pd    0.00200    0.00852    0.04662
 57 Pd   -0.07048    0.04089    0.00583
 58 Pd    0.03891    0.02866   -0.01132
 59 Au   -0.00206    0.02231    0.09584
 60 Pd   -0.03324   -0.00528    0.00102
 61 Pd   -0.01397   -0.00084    0.00388
 62 Au   -0.01279   -0.01083    0.09999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684923    0.028561    9.986022    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.093598    2.460697   10.029000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543122    0.017163    9.903369    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972346    2.457785   10.021547    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353141    3.281356   12.324447    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.927816    0.813477   12.320651    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531408    3.278191   12.332831    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124575    0.838537   12.323149    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520067    1.647256   14.627129    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956606    4.129739   14.664509    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.350979    1.650386   14.648978    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766226    4.121956   14.697647    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.206627    4.920116   17.004049    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808771    2.439199   16.962419    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.942705    2.481404   17.037019    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.545897    4.897104    9.918636    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958460    7.381387    9.991766    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384442    4.899854    9.991242    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.799244    7.358735    9.861199    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.240519    8.199935   12.326930    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.806334    5.713841   12.333999    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.371265    8.202710   12.324320    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.939839    5.717370   12.338228    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372898    6.513359   14.710663    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803119    9.011482   14.631330    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218328    6.551314   14.637520    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627097    8.996912   14.637039    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374392   -0.009975   16.955524    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629517    7.384229   16.928430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547752   -0.008199   16.932636    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799963    7.380738   16.903427    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373470    0.007958    9.985766    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801455    2.479276    9.991049    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.897886    0.015107    9.985770    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.293335    2.461280   10.013036    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711169    3.283679   12.330412    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304683    0.840739   12.318542    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.239599    3.281188   12.307379    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.795396    0.809867   12.280377    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.242900    1.647776   14.647054    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.650210    4.115929   14.608696    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.726221    1.648270   14.627110    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125072    4.095350   14.612195    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526835    4.914998   16.893611    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115363    2.477010   16.927377    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.715329    4.898780   16.922641    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.303690    2.476094   16.960870    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.237872    4.895237    9.991072    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638516    7.354069   10.015212    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679333    4.896563   10.029946    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109787    7.385008    9.923376    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527716    8.169932   12.325344    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114464    5.720407   12.338114    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.035869    8.173171   12.335580    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.652896    5.729157   12.326003    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048636    6.544143   14.630106    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467549    8.968494   14.634235    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539751    6.542782   14.619109    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961504    8.991830   14.647969    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703394    0.002667   17.036226    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954053    7.362776   16.907945    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.852811    0.000272   16.967352    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.119876    7.361700   17.036349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:29:24  -182.669238  -2.56
iter:   2 16:31:50  -184.875293  -2.62  -2.43
iter:   3 16:34:15  -182.384035  -2.93  -2.12
iter:   4 16:36:40  -182.116433  -3.84  -2.64
iter:   5 16:39:03  -182.109504c -4.39  -3.14
iter:   6 16:41:30  -182.106084c -4.81  -3.18
iter:   7 16:43:58  -182.101943c -4.92  -3.28
iter:   8 16:46:26  -182.101062c -5.00  -3.43
iter:   9 16:48:53  -182.101077c -5.45  -3.54
iter:  10 16:51:20  -182.101528c -5.74  -3.57
iter:  11 16:53:48  -182.100159c -5.59  -3.57
iter:  12 16:56:14  -182.100157c -6.01  -3.83
iter:  13 16:58:36  -182.100004c -6.04  -3.94
iter:  14 17:01:03  -182.100013c -6.56  -4.01c
iter:  15 17:03:31  -182.099953c -6.66  -4.13c
iter:  16 17:05:58  -182.100054c -6.52  -4.08c
iter:  17 17:08:24  -182.099739c -6.63  -4.11c
iter:  18 17:10:49  -182.099769c -7.05  -4.49c
iter:  19 17:13:17  -182.099739c -7.62c -4.60c

Converged after 19 iterations.

Dipole moment: (-35.252268, -5.205314, 0.047070) |e|*Ang

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

Kinetic:       -331.165152
Potential:      +59.029029
External:        +0.000000
XC:             +96.252500
Entropy (-ST):   -3.528781
Local:           -4.451725
--------------------------
Free energy:   -183.864130
Extrapolated:  -182.099739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51960    1.42534
  0   470     -0.51302    1.39802
  0   471     -0.49702    1.32863
  0   472     -0.46782    1.19288

  1   469     -0.46174    1.16345
  1   470     -0.45149    1.11319
  1   471     -0.43152    1.01383
  1   472     -0.42896    1.00103


Fermi level: -0.42876

No gap

Forces in eV/Ang:
  0 Pd    0.00963   -0.03507   -0.00573
  1 Pd    0.03226    0.00136   -0.01404
  2 Au    0.01261   -0.00207   -0.05329
  3 Pd   -0.01065    0.00533    0.02197
  4 Pd    0.03403    0.01473    0.04402
  5 Pd    0.00263   -0.01236   -0.01675
  6 Pd    0.05114   -0.00141   -0.00787
  7 Pd    0.02140   -0.01703    0.01799
  8 Pd    0.02294    0.00315   -0.02687
  9 Pd    0.01044   -0.02365   -0.00870
 10 Au    0.00469   -0.02120    0.02004
 11 Pd    0.02048   -0.00517    0.01173
 12 Au    0.01499   -0.00173    0.04151
 13 Pd    0.01227   -0.01864    0.04146
 14 Au    0.02947   -0.01265    0.05487
 15 Au    0.02876    0.00623   -0.03639
 16 Pd    0.00676   -0.00815   -0.00974
 17 Pd   -0.01316    0.00786    0.01814
 18 Au   -0.00983   -0.00380   -0.05753
 19 Pd   -0.01406    0.00182   -0.03598
 20 Au   -0.01362   -0.03232    0.00356
 21 Au   -0.04620   -0.01510   -0.00087
 22 Pd    0.01587   -0.00731    0.00487
 23 Pd   -0.03408   -0.00360   -0.09140
 24 Pd    0.00332    0.01122   -0.03037
 25 Pd    0.00834    0.02220   -0.03577
 26 Pd   -0.03746   -0.02205   -0.07887
 27 Pd    0.00468    0.00411    0.02112
 28 Pd   -0.00270    0.00037    0.01194
 29 Pd   -0.00768    0.01798    0.00185
 30 Pd    0.01831    0.02828    0.03009
 31 Pd    0.00984   -0.00401    0.00849
 32 Pd    0.00018   -0.01535    0.03112
 33 Pd   -0.02490   -0.00312    0.02443
 34 Pd   -0.00379   -0.00051    0.01854
 35 Pd   -0.04714   -0.04104    0.04294
 36 Pd    0.00178   -0.05299    0.01030
 37 Pd   -0.04071    0.01386    0.02608
 38 Au   -0.00749   -0.00774    0.00426
 39 Au   -0.01820   -0.01758    0.01626
 40 Pd   -0.04031   -0.03938    0.02776
 41 Pd   -0.01625   -0.02113    0.00812
 42 Pd   -0.01736   -0.00256   -0.03889
 43 Pd   -0.01873    0.00047    0.03923
 44 Pd    0.01054   -0.00058    0.02185
 45 Pd   -0.01093    0.00515    0.01422
 46 Pd   -0.03143   -0.01637   -0.00910
 47 Pd   -0.01332    0.01894    0.00407
 48 Pd   -0.00198    0.01360   -0.01697
 49 Pd    0.01351    0.02267   -0.01954
 50 Au    0.00502    0.01926   -0.02877
 51 Pd    0.04194    0.03744   -0.01631
 52 Pd    0.00424    0.05013   -0.04743
 53 Pd    0.00541   -0.00350   -0.00825
 54 Pd   -0.01242    0.02063    0.03332
 55 Pd    0.02181    0.02717   -0.03690
 56 Pd    0.01927    0.03040    0.02286
 57 Pd    0.00051    0.03458   -0.04539
 58 Pd    0.01223   -0.00023   -0.03632
 59 Au   -0.01376   -0.00415    0.03748
 60 Pd   -0.01624    0.02510    0.03361
 61 Pd    0.01644   -0.00764   -0.00647
 62 Au   -0.00828    0.03176    0.05524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686798    0.025599    9.984159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095453    2.461427   10.030755    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542814    0.016657    9.888042    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971714    2.458154   10.026669    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356172    3.282098   12.332579    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.925704    0.810859   12.317926    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536857    3.280198   12.331349    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128371    0.835357   12.321902    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524169    1.649702   14.627189    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957630    4.126440   14.668759    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.350671    1.648571   14.653273    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767157    4.121224   14.707294    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.209088    4.920286   17.014228    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811048    2.434309   16.968446    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.944958    2.481140   17.051497    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.547963    4.897847    9.907638    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959649    7.380465    9.991286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384423    4.901236    9.993566    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.798170    7.357816    9.844503    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.235666    8.199857   12.316883    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.804126    5.714185   12.332377    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.370808    8.196911   12.321076    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.941118    5.715884   12.337224    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369825    6.509668   14.705516    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801240    9.013372   14.628182    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219378    6.551544   14.633811    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623731    8.995324   14.629062    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374648   -0.009562   16.957651    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629918    7.384011   16.927508    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547554   -0.004853   16.930512    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802556    7.385443   16.902862    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373954    0.007761    9.985239    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802652    2.480003    9.993350    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.898236    0.015925    9.986748    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.293614    2.461555   10.015103    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707412    3.279964   12.336773    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.305544    0.836003   12.321652    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.234856    3.281981   12.312023    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.794228    0.809255   12.282095    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.239495    1.646036   14.647830    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644557    4.113573   14.612063    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.725419    1.644339   14.630749    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123697    4.095297   14.605458    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.523039    4.916083   16.892482    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.116306    2.477752   16.927190    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.714197    4.899015   16.920527    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.302444    2.476331   16.960599    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.237465    4.896731    9.990578    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637383    7.354523   10.015543    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681239    4.898474   10.031119    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.110279    7.386729    9.914175    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.529891    8.171946   12.320865    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116218    5.725702   12.328362    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.037420    8.171784   12.333456    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.651351    5.731504   12.330016    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052613    6.546823   14.629699    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469218    8.970261   14.638370    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536764    6.547143   14.614504    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964610    8.992353   14.646974    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701703    0.003429   17.048407    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950576    7.364807   16.908492    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.853668   -0.000980   16.967915    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.118411    7.363655   17.051185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:16:48  -182.206209  -3.09
iter:   2 17:19:18  -182.256174  -3.50  -2.80
iter:   3 17:21:48  -182.253130c -3.81  -2.79
iter:   4 17:24:14  -182.115908c -4.36  -2.71
iter:   5 17:26:41  -182.114055c -5.23  -3.35
iter:   6 17:29:08  -182.112480c -5.24  -3.48
iter:   7 17:31:35  -182.111904c -5.35  -3.62
iter:   8 17:34:04  -182.111845c -5.85  -3.78
iter:   9 17:36:30  -182.111667c -6.21  -3.84
iter:  10 17:38:58  -182.112377c -6.01  -3.85
iter:  11 17:41:27  -182.111711c -6.21  -3.77
iter:  12 17:43:56  -182.111423c -6.58  -4.07c
iter:  13 17:46:24  -182.111464c -6.91  -4.16c
iter:  14 17:48:52  -182.111438c -7.17  -4.21c
iter:  15 17:51:22  -182.111289c -6.95  -4.29c
iter:  16 17:53:48  -182.111383c -7.00  -4.32c
iter:  17 17:56:15  -182.111334c -7.30  -4.27c
iter:  18 17:58:43  -182.111254c -7.57c -4.57c

Converged after 18 iterations.

Dipole moment: (-35.333138, -5.403804, 0.045970) |e|*Ang

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

Kinetic:       -333.923852
Potential:      +61.368736
External:        +0.000000
XC:             +96.676119
Entropy (-ST):   -3.524368
Local:           -4.470072
--------------------------
Free energy:   -183.873438
Extrapolated:  -182.111254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52179    1.42574
  0   470     -0.51542    1.39933
  0   471     -0.49922    1.32913
  0   472     -0.46981    1.19236

  1   469     -0.46346    1.16164
  1   470     -0.45338    1.11215
  1   471     -0.43342    1.01283
  1   472     -0.43107    1.00110


Fermi level: -0.43085

No gap

Forces in eV/Ang:
  0 Pd    0.00404   -0.01404    0.00544
  1 Pd    0.02018    0.00078   -0.00109
  2 Au    0.01843    0.00647   -0.01421
  3 Pd    0.00273    0.00282    0.01306
  4 Pd    0.02661   -0.00007    0.02631
  5 Pd    0.01492   -0.01022   -0.02452
  6 Pd    0.01243    0.00544   -0.01047
  7 Pd    0.00184   -0.00301    0.00303
  8 Pd    0.00680    0.00545   -0.01366
  9 Pd   -0.00569   -0.00915    0.00821
 10 Au   -0.01278   -0.02214    0.02434
 11 Pd    0.01611    0.01414    0.01548
 12 Au   -0.00056    0.01618    0.00869
 13 Pd    0.00817   -0.00070    0.04753
 14 Au    0.01687   -0.00528    0.01164
 15 Au    0.02016    0.00355   -0.00615
 16 Pd   -0.00124   -0.00643   -0.02726
 17 Pd   -0.00986   -0.00979    0.00878
 18 Au   -0.00327   -0.00452   -0.02098
 19 Pd   -0.00645    0.00049   -0.04067
 20 Au    0.01501   -0.03489    0.00509
 21 Au   -0.03059    0.01832   -0.00477
 22 Pd   -0.01524   -0.01679   -0.00314
 23 Pd   -0.02027    0.02149   -0.04245
 24 Pd    0.00123   -0.00347   -0.00874
 25 Pd   -0.01023    0.01764   -0.00028
 26 Pd   -0.02255   -0.02014   -0.04576
 27 Pd   -0.01061   -0.01030    0.01635
 28 Pd   -0.00753    0.01299   -0.00378
 29 Pd   -0.00672    0.00885   -0.00881
 30 Pd    0.00591    0.01709    0.00074
 31 Pd    0.00708    0.00400    0.00929
 32 Pd   -0.00504   -0.01436    0.03166
 33 Pd   -0.02275    0.00297    0.01928
 34 Pd    0.00281    0.00135    0.03677
 35 Pd   -0.02782   -0.02139    0.00774
 36 Pd    0.00773   -0.03341   -0.00495
 37 Pd   -0.01586    0.01086    0.00917
 38 Au   -0.01175   -0.01177   -0.00477
 39 Au    0.00440   -0.01731    0.01569
 40 Pd   -0.01804   -0.02023    0.02655
 41 Pd   -0.00522   -0.01427    0.00917
 42 Pd   -0.01420    0.00914   -0.02569
 43 Pd   -0.01460    0.00306    0.01896
 44 Pd    0.01173   -0.00084    0.01229
 45 Pd   -0.00095    0.01028    0.00830
 46 Pd   -0.02171   -0.02321   -0.00069
 47 Pd   -0.00552    0.00879    0.01595
 48 Pd    0.00339    0.01125   -0.02422
 49 Pd    0.00393    0.00613   -0.00612
 50 Au    0.00660    0.01920   -0.01117
 51 Pd    0.02296    0.03357   -0.00819
 52 Pd    0.00224    0.01433   -0.03098
 53 Pd    0.00485    0.00785   -0.00980
 54 Pd   -0.00224   -0.00532    0.01325
 55 Pd    0.01839    0.01611   -0.02407
 56 Pd    0.00581    0.00463    0.01573
 57 Pd    0.00530    0.01145   -0.01291
 58 Pd    0.01362   -0.01062   -0.01657
 59 Au    0.00088   -0.01197   -0.00348
 60 Pd   -0.00067    0.01736    0.00983
 61 Pd    0.01935   -0.01062    0.00223
 62 Au   -0.00662    0.01790    0.00211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688784    0.022575    9.983757    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098622    2.462157   10.033116    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544730    0.017279    9.874977    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972230    2.458615   10.032256    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361433    3.281681   12.341902    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.926213    0.807473   12.312194    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540776    3.283198   12.328530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130895    0.832787   12.319835    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527885    1.652771   14.626893    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956913    4.123061   14.674781    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.348059    1.644400   14.660124    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769601    4.123079   14.718232    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.210414    4.923314   17.022405    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813724    2.430827   16.979492    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.948070    2.480710   17.063250    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.551343    4.898885    9.898915    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960127    7.378968    9.986904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.383613    4.900473    9.996136    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.797223    7.356501    9.829584    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.230528    8.199647   12.302442    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.805383    5.711145   12.331204    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.368592    8.195212   12.316998    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.938774    5.712186   12.335173    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365792    6.510257   14.699161    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.799294    9.013833   14.625791    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218043    6.553206   14.632664    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619287    8.991992   14.619003    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.372763   -0.011142   16.960997    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629248    7.385907   16.925236    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546705   -0.001257   16.926886    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804794    7.390930   16.900595    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.374952    0.008477    9.985792    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802916    2.479216    9.998878    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.896247    0.017351    9.989360    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.294571    2.462063   10.022047    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702226    3.275508   12.341188    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.307391    0.829331   12.323123    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.230228    3.283514   12.316387    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.791624    0.807282   12.283002    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.237944    1.642533   14.649954    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638640    4.110470   14.618137    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.724736    1.639438   14.635398    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121134    4.096997   14.597352    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518220    4.917647   16.892194    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.118530    2.478238   16.927702    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713602    4.900755   16.919031    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.299613    2.473630   16.960807    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.236907    4.898503    9.992588    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636947    7.356056   10.012833    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.682996    4.899919   10.032431    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.111627    7.390237    9.905802    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532988    8.177143   12.316112    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118082    5.729909   12.316632    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039549    8.172128   12.330121    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.650210    5.731466   12.333788    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058157    6.550347   14.627860    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470501    8.970943   14.643500    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534680    6.550997   14.611120    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.969114    8.991214   14.645729    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701151    0.002416   17.056531    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948215    7.368059   16.908597    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.856747   -0.003504   16.969199    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.116431    7.366440   17.061637    ( 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 18:02:16  -182.246944  -2.98
iter:   2 18:04:45  -182.750177  -3.22  -2.74
iter:   3 18:07:14  -182.219067  -3.51  -2.43
iter:   4 18:09:42  -182.121055  -4.37  -2.81
iter:   5 18:12:13  -182.120132c -5.00  -3.36
iter:   6 18:14:43  -182.118675c -5.26  -3.43
iter:   7 18:17:13  -182.117598c -5.20  -3.53
iter:   8 18:19:44  -182.117526c -5.63  -3.72
iter:   9 18:22:12  -182.117278c -6.00  -3.80
iter:  10 18:24:40  -182.117405c -5.96  -3.92
iter:  11 18:27:06  -182.117486c -6.15  -4.02c
iter:  12 18:29:36  -182.117312c -6.56  -4.07c
iter:  13 18:32:03  -182.117345c -6.77  -4.04c
iter:  14 18:34:28  -182.117212c -6.85  -4.22c
iter:  15 18:36:53  -182.117155c -6.95  -4.40c
iter:  16 18:39:19  -182.117128c -7.22  -4.51c
iter:  17 18:41:47  -182.117106c -7.54c -4.69c

Converged after 17 iterations.

Dipole moment: (-35.682999, -5.636417, 0.043830) |e|*Ang

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

Kinetic:       -334.987402
Potential:      +62.187772
External:        +0.000000
XC:             +96.912475
Entropy (-ST):   -3.520355
Local:           -4.469774
--------------------------
Free energy:   -183.877283
Extrapolated:  -182.117106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52402    1.42784
  0   470     -0.51747    1.40071
  0   471     -0.50122    1.33037
  0   472     -0.47116    1.19057

  1   469     -0.46499    1.16066
  1   470     -0.45489    1.11110
  1   471     -0.43475    1.01089
  1   472     -0.43273    1.00078


Fermi level: -0.43257

No gap

Forces in eV/Ang:
  0 Pd   -0.00085    0.00248   -0.00171
  1 Pd    0.00797   -0.00218   -0.00231
  2 Au    0.00746    0.00633   -0.00083
  3 Pd    0.01198    0.00612   -0.00273
  4 Pd   -0.00307   -0.00685    0.02045
  5 Pd    0.00590    0.01003    0.00812
  6 Pd   -0.01239   -0.01291    0.00838
  7 Pd   -0.00109    0.02062    0.01630
  8 Pd   -0.02512   -0.00336   -0.02463
  9 Pd   -0.00242    0.01531   -0.00552
 10 Au    0.01344   -0.00463    0.01525
 11 Pd   -0.01154   -0.00290    0.00347
 12 Au   -0.00188    0.00999    0.00195
 13 Pd    0.00201    0.00420    0.01900
 14 Au    0.00736    0.00546   -0.00654
 15 Au    0.00368    0.00463    0.00033
 16 Pd   -0.00180   -0.00075   -0.02636
 17 Pd   -0.00103   -0.01353    0.00788
 18 Au   -0.00376   -0.00223    0.00599
 19 Pd    0.00927   -0.01102    0.00168
 20 Au   -0.00913    0.00164    0.01814
 21 Au   -0.00347   -0.01359   -0.01030
 22 Pd    0.00002    0.00192    0.00420
 23 Pd   -0.00560    0.01443   -0.02225
 24 Pd    0.01874   -0.00149   -0.02037
 25 Pd   -0.00525    0.01009   -0.00352
 26 Pd   -0.00893   -0.00823   -0.01753
 27 Pd   -0.00801   -0.00786    0.01229
 28 Pd   -0.00302    0.01621   -0.00619
 29 Pd    0.00094    0.00318   -0.00909
 30 Pd   -0.01125   -0.00483   -0.00327
 31 Pd    0.00170    0.00073   -0.00987
 32 Pd   -0.00659   -0.00267    0.02320
 33 Pd   -0.00390    0.00218    0.00289
 34 Pd    0.00321   -0.00232    0.03312
 35 Pd   -0.00216    0.00064   -0.00353
 36 Pd   -0.01167    0.01278    0.00165
 37 Pd    0.01296   -0.02287    0.01496
 38 Au    0.00508    0.00378    0.02898
 39 Au   -0.00852   -0.00967    0.00724
 40 Pd    0.01629    0.00395    0.01355
 41 Pd    0.01197    0.01144   -0.00314
 42 Pd   -0.01322    0.00439    0.00403
 43 Pd   -0.00577   -0.00040    0.00687
 44 Pd   -0.00112    0.00368    0.00215
 45 Pd   -0.00267    0.00219    0.00592
 46 Pd   -0.00408   -0.01094    0.01553
 47 Pd    0.00379    0.00037    0.01346
 48 Pd    0.01481   -0.00042   -0.02921
 49 Pd   -0.00496    0.00190   -0.00543
 50 Au    0.00427    0.00648   -0.00324
 51 Pd    0.00143    0.00065    0.01412
 52 Pd   -0.00877   -0.00421    0.01064
 53 Pd   -0.00588   -0.00769   -0.00128
 54 Pd    0.02050   -0.00395    0.00435
 55 Pd   -0.01430   -0.01179   -0.02192
 56 Pd   -0.00049    0.00280   -0.00733
 57 Pd    0.01754   -0.01460   -0.00476
 58 Pd   -0.01165   -0.00764   -0.00345
 59 Au    0.00974    0.00037   -0.01648
 60 Pd    0.00715    0.00016    0.00313
 61 Pd    0.00338   -0.00118    0.01145
 62 Au   -0.00154    0.00475   -0.02124

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.638    51.638   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    243.486   243.486   1.1% |
Hamiltonian:                                36.650     0.178   0.0% |
 Atomic:                                    11.259     9.995   0.0% |
  XC Correction:                             1.264     1.264   0.0% |
 Calculate atomic Hamiltonians:             18.285    18.285   0.1% |
 Communicate:                                0.065     0.065   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 6.773     6.773   0.0% |
LCAO initialization:                       228.681     0.383   0.0% |
 LCAO eigensolver:                           9.775     0.005   0.0% |
  Calculate projections:                     0.169     0.169   0.0% |
  DenseAtomicCorrection:                     0.089     0.089   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           1.234     1.234   0.0% |
  Potential matrix:                          8.167     8.167   0.0% |
  Sum over cells:                            0.088     0.088   0.0% |
 LCAO to grid:                             216.351   216.351   1.0% |
 Set positions (LCAO WFS):                   2.172     0.460   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.258     1.258   0.0% |
  ST tci:                                    0.362     0.362   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                1.019     1.019   0.0% |
Redistribute:                                0.088     0.088   0.0% |
SCF-cycle:                               20781.215   438.714   2.0% ||
 Davidson:                               18079.070  3252.629  15.2% |-----|
  Apply H:                                1649.648  1622.407   7.6% |--|
   HMM T:                                   27.241    27.241   0.1% |
  Subspace diag:                          2990.479     0.056   0.0% |
   calc_h_matrix:                         2183.330   544.803   2.5% ||
    Apply H:                              1638.527  1610.978   7.5% |--|
     HMM T:                                 27.549    27.549   0.1% |
   diagonalize:                             57.651    57.651   0.3% |
   rotate_psi:                             749.442   749.442   3.5% ||
  calc. matrices:                         6529.571  3282.446  15.3% |-----|
   Apply H:                               3247.125  3193.152  14.9% |-----|
    HMM T:                                  53.972    53.972   0.3% |
  diagonalize:                            2224.863  2224.863  10.4% |---|
  rotate_psi:                             1431.879  1431.879   6.7% |--|
 Density:                                 1430.144     0.010   0.0% |
  Atomic density matrices:                   3.661     3.661   0.0% |
  Mix:                                     517.471   517.471   2.4% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          908.843   908.834   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              769.774     3.748   0.0% |
  Atomic:                                  220.406   190.992   0.9% |
   XC Correction:                           29.415    29.415   0.1% |
  Calculate atomic Hamiltonians:           392.924   392.924   1.8% ||
  Communicate:                               2.291     2.291   0.0% |
  Poisson:                                   1.924     1.924   0.0% |
  XC 3D grid:                              148.480   148.480   0.7% |
 Orthonormalize:                            63.513     0.004   0.0% |
  calc_s_matrix:                            11.562    11.562   0.1% |
  inverse-cholesky:                          0.840     0.840   0.0% |
  projections:                              34.670    34.670   0.2% |
  rotate_psi_s:                             16.437    16.437   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      90.722    90.722   0.4% |
-------------------------------------------------------------------
Total:                                             21433.500 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 18:42:31 2023
