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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 18:54:26 2023
Arch:   x86_64
Pid:    89891
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: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.02 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    APd    AAu    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Au     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Au               
           Pd    PAu    PPd    PPd    Au                    
                                                            
            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 Au     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 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 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 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 19:02:50  -239.664543
iter:   2 19:05:35  -222.404943  -1.32  -1.20
iter:   3 19:08:26  -207.685365  -1.33  -1.27
iter:   4 19:11:16  -194.479559  -0.70  -1.36
iter:   5 19:14:07  -197.967695  -1.65  -1.71
iter:   6 19:16:59  -189.074398  -2.00  -1.70
iter:   7 19:19:51  -187.601825  -2.28  -1.83
iter:   8 19:22:44  -186.570955  -2.55  -1.93
iter:   9 19:25:37  -185.985729  -2.60  -2.00
iter:  10 19:28:27  -185.741027  -2.75  -2.08
iter:  11 19:31:17  -185.715214c -2.97  -2.16
iter:  12 19:34:08  -185.468200c -3.14  -2.22
iter:  13 19:36:57  -185.149087  -3.13  -2.27
iter:  14 19:39:46  -185.042198c -3.11  -2.40
iter:  15 19:42:37  -184.932741c -3.47  -2.56
iter:  16 19:45:25  -184.878911c -3.81  -2.60
iter:  17 19:48:15  -184.876140c -4.13  -2.74
iter:  18 19:51:05  -184.846251c -4.32  -2.78
iter:  19 19:53:56  -184.831113c -4.18  -2.90
iter:  20 19:56:47  -184.824433c -4.19  -3.02
iter:  21 19:59:38  -184.821577c -4.92  -3.15
iter:  22 20:02:39  -184.817841c -4.95  -3.18
iter:  23 20:05:34  -184.818220c -5.07  -3.28
iter:  24 20:08:25  -184.818142c -5.10  -3.29
iter:  25 20:11:17  -184.814681c -5.56  -3.34
iter:  26 20:14:10  -184.814638c -5.76  -3.42
iter:  27 20:17:03  -184.814779c -5.40  -3.48
iter:  28 20:19:54  -184.814557c -5.84  -3.55
iter:  29 20:22:42  -184.814283c -6.08  -3.59
iter:  30 20:25:15  -184.814675c -6.25  -3.66
iter:  31 20:27:54  -184.814106c -6.33  -3.71
iter:  32 20:30:34  -184.814271c -6.32  -3.77
iter:  33 20:33:15  -184.814204c -6.48  -3.94
iter:  34 20:35:52  -184.814250c -6.62  -3.98
iter:  35 20:38:24  -184.813989c -6.61  -4.04c
iter:  36 20:41:03  -184.813980c -6.67  -4.14c
iter:  37 20:43:44  -184.813781c -7.04  -4.29c
iter:  38 20:46:10  -184.813803c -7.61c -4.38c

Converged after 38 iterations.

Dipole moment: (-29.597088, 1.328061, 0.015216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -306.055452
Potential:      +34.320312
External:        +0.000000
XC:             +93.159735
Entropy (-ST):   -3.534463
Local:           -4.471166
--------------------------
Free energy:   -186.581034
Extrapolated:  -184.813803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45093    1.45706
  0   478     -0.44791    1.44504
  0   479     -0.42723    1.35843
  0   480     -0.40720    1.26821

  1   477     -0.37548    1.11583
  1   478     -0.36670    1.07230
  1   479     -0.35883    1.03308
  1   480     -0.34538    0.96583


Fermi level: -0.35221

No gap

Forces in eV/Ang:
  0 Pd   -0.24680   -0.04901   -0.04746
  1 Pd   -0.05474    0.20914   -0.04317
  2 Au    0.03342    0.25148   -0.81595
  3 Pd    0.10006    0.12157    0.08517
  4 Pd   -0.03478   -0.01700    0.07618
  5 Pd    0.40066    0.26488    0.20854
  6 Pd    0.10535    0.16586    0.05117
  7 Au   -0.14505    0.39305   -0.20685
  8 Pd    0.35679    0.23125    0.11404
  9 Pd    0.08394   -0.16015   -0.07965
 10 Pd    0.00178   -0.00376   -0.06377
 11 Pd   -0.29814   -0.06874   -0.22737
 12 Au   -0.22520   -0.10924    0.62996
 13 Pd   -0.08067   -0.13779   -0.07339
 14 Pd   -0.11409   -0.00050   -0.07238
 15 Pd    0.01789    0.01157   -0.11513
 16 Pd    0.06749   -0.11873    0.12577
 17 Pd    0.12660    0.00442    0.10030
 18 Pd   -0.12148   -0.01174    0.10265
 19 Pd   -0.31539   -0.06976   -0.13630
 20 Au    0.07879   -0.34462    0.26910
 21 Pd   -0.26861   -0.10607    0.19855
 22 Pd   -0.27744   -0.27693   -0.24910
 23 Pd    0.10080   -0.08168   -0.07656
 24 Pd    0.13218   -0.29866   -0.05948
 25 Au    0.21003   -0.25776    0.40833
 26 Pd   -0.12587   -0.03235   -0.19376
 27 Pd    0.27471    0.16449   -0.02272
 28 Pd    0.08711    0.12190   -0.08780
 29 Au    0.12208    0.17744    0.48231
 30 Pd    0.02736    0.15633    0.05503
 31 Pd   -0.19707    0.00199    0.09591
 32 Pd    0.14764    0.24389    0.00949
 33 Pd   -0.09309   -0.12598    0.09537
 34 Pd    0.04865    0.12457    0.08582
 35 Pd    0.05875   -0.08128    0.08751
 36 Pd    0.01930    0.18261   -0.23632
 37 Pd   -0.28868    0.03766   -0.28348
 38 Pd   -0.10094   -0.17315    0.05227
 39 Pd   -0.02509    0.04321    0.08737
 40 Pd   -0.35952   -0.02482   -0.06147
 41 Au    0.03603    0.07202   -0.23159
 42 Au   -0.00065    0.26509    0.23130
 43 Pd    0.19327    0.03038   -0.05679
 44 Pd   -0.01128   -0.09886    0.01689
 45 Pd    0.09682    0.07355    0.06101
 46 Pd    0.27715   -0.06831    0.12220
 47 Pd   -0.03224   -0.15023    0.19920
 48 Au   -0.08928   -0.18685   -0.45684
 49 Au    0.12247   -0.06822   -0.67818
 50 Pd    0.11510   -0.22012    0.01775
 51 Au    0.18862   -0.00989   -0.43304
 52 Pd    0.02914    0.10422   -0.09323
 53 Pd   -0.03151   -0.19284    0.06992
 54 Pd    0.18998    0.12796    0.38777
 55 Pd    0.19600   -0.13583    0.24467
 56 Pd    0.07295    0.09046   -0.21438
 57 Pd   -0.23189    0.18923   -0.06795
 58 Au   -0.10835   -0.20342   -0.00157
 59 Au   -0.24728   -0.01287    0.03824
 60 Pd    0.00090   -0.00128    0.28028
 61 Pd    0.07576   -0.07159    0.16271
 62 Pd   -0.11098    0.07459    0.06328
 63 Pd    0.02898    0.03564    0.05335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677591   -0.004901    9.995254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115562    2.478286    9.995683    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543143    0.025148    9.918405    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968571    2.469529   10.008517    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373852    3.274796   12.324450    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.998631    0.845612   12.337686    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550335    3.293082   12.321950    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.106531    0.858429   12.296147    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.575480    1.661373   14.645069    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966959    4.079605   14.625700    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377508    1.637872   14.627288    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766279    4.088747   14.610928    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.192338    4.903820   17.013494    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788027    2.443593   16.943159    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365920    4.914694   16.943260    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960354    2.458529   16.938985    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546550    4.902871   10.012577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971225    7.372558   10.010030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365181    4.913570   10.010265    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.764555    7.365140    9.986370    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.222738    8.156778   12.343742    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.769233    5.723261   12.336687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.349585    8.163547   12.291923    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968645    5.725700   12.309176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390547    6.523126   14.627717    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.817097    8.984588   14.674498    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202271    6.549757   14.614290    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661094    9.026814   14.631394    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386041    0.012190   16.941717    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.645830    7.389861   16.998729    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542536    0.015633   16.956000    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.776386    7.372315   16.960089    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392093    0.024389   10.000949    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786785    2.444774   10.009537    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869608    0.012457   10.008582    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289382    2.449244   10.008751    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704202    3.294757   12.293200    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254640    0.822890   12.288485    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204764    3.259181   12.322059    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793585    0.823445   12.325570    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.178906    1.635766   14.627519    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637226    4.102822   14.610506    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702207    1.664757   14.656795    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140363    4.098659   14.627986    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538672    4.904858   16.952187    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130718    2.464727   16.956599    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.729986    4.907913   16.962718    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280283    2.442350   16.970418    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.205930    4.896059    9.954316    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.645870    7.365294    9.932182    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.713782    4.892732   10.001775    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.139899    7.371128    9.956696    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542714    8.201663   12.307510    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117885    5.714584   12.323825    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.071385    8.204036   12.355610    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653223    5.720285   12.341300    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059682    6.562039   14.612227    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.447963    9.029287   14.626870    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.528965    6.532650   14.633508    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.933837    9.009077   14.637489    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702362   -0.000128   16.978525    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966141    7.364957   16.966768    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853645    0.007459   16.956825    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.123934    7.375680   16.955833    ( 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 20:49:49  -195.749502  -1.40
iter:   2 20:52:17  -189.907237  -1.59  -1.84
iter:   3 20:54:49  -188.581534  -2.30  -2.08
iter:   4 20:57:22  -187.298168  -2.58  -2.05
iter:   5 20:59:56  -185.526024  -3.07  -2.13
iter:   6 21:02:30  -185.323109  -3.14  -2.50
iter:   7 21:05:05  -185.217376c -3.48  -2.60
iter:   8 21:07:37  -185.182826c -3.63  -2.75
iter:   9 21:09:48  -185.171923c -3.97  -2.87
iter:  10 21:11:59  -185.177681c -4.41  -2.97
iter:  11 21:14:10  -185.175433c -4.70  -2.95
iter:  12 21:16:30  -185.162393c -4.91  -3.00
iter:  13 21:19:09  -185.159289c -4.84  -3.13
iter:  14 21:21:46  -185.158238c -4.92  -3.21
iter:  15 21:24:29  -185.157806c -5.17  -3.32
iter:  16 21:27:18  -185.158066c -5.54  -3.36
iter:  17 21:30:07  -185.164308c -5.31  -3.36
iter:  18 21:33:00  -185.157100c -5.37  -3.25
iter:  19 21:35:52  -185.156426c -5.59  -3.54
iter:  20 21:38:42  -185.156397c -5.78  -3.64
iter:  21 21:41:31  -185.156044c -5.94  -3.69
iter:  22 21:44:18  -185.156196c -5.68  -3.78
iter:  23 21:47:10  -185.157187c -5.90  -3.79
iter:  24 21:50:02  -185.155809c -6.28  -3.70
iter:  25 21:52:55  -185.155833c -6.55  -4.06c
iter:  26 21:55:46  -185.155878c -7.06  -4.12c
iter:  27 21:58:39  -185.155889c -6.99  -4.15c
iter:  28 22:01:32  -185.155903c -7.03  -4.23c
iter:  29 22:04:24  -185.156180c -7.08  -4.27c
iter:  30 22:07:14  -185.155915c -7.15  -4.11c
iter:  31 22:10:01  -185.155946c -7.37  -4.36c
iter:  32 22:12:49  -185.155971c -7.45c -4.49c

Converged after 32 iterations.

Dipole moment: (-26.344235, -2.372343, 0.019203) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -321.392075
Potential:      +47.204139
External:        +0.000000
XC:             +95.292407
Entropy (-ST):   -3.542915
Local:           -4.488984
--------------------------
Free energy:   -186.927428
Extrapolated:  -185.155971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45556    1.45101
  0   478     -0.44973    1.42751
  0   479     -0.43668    1.37273
  0   480     -0.41252    1.26437

  1   477     -0.38390    1.12700
  1   478     -0.37289    1.07253
  1   479     -0.36590    1.03767
  1   480     -0.35102    0.96329


Fermi level: -0.35836

No gap

Forces in eV/Ang:
  0 Pd   -0.04482   -0.02089   -0.04630
  1 Pd    0.02067    0.08344   -0.09584
  2 Au    0.01495    0.00265   -0.21966
  3 Pd    0.03230    0.05937    0.07246
  4 Pd    0.00567    0.00285   -0.02061
  5 Pd   -0.05642   -0.01112   -0.06842
  6 Pd    0.06415    0.04557    0.01813
  7 Au    0.07776   -0.13131    0.01964
  8 Pd    0.02454   -0.00840   -0.03265
  9 Pd    0.03776   -0.01585   -0.02537
 10 Pd    0.03081    0.05389    0.02828
 11 Pd    0.01239   -0.05625    0.04863
 12 Au   -0.01324   -0.03101    0.18936
 13 Pd   -0.05510   -0.01979   -0.05893
 14 Pd   -0.07987   -0.03527   -0.04122
 15 Pd    0.04973    0.02661   -0.01382
 16 Pd    0.03055   -0.02511    0.06732
 17 Pd   -0.02205   -0.03149   -0.02355
 18 Pd   -0.02667   -0.03038    0.05595
 19 Pd    0.01105   -0.00130   -0.01090
 20 Au    0.01697    0.14937   -0.29927
 21 Pd    0.00719   -0.12714   -0.10780
 22 Pd    0.01482    0.04678    0.07799
 23 Pd   -0.06425   -0.03857    0.02255
 24 Pd   -0.09244   -0.04083    0.01564
 25 Au   -0.07781    0.15004   -0.02685
 26 Pd    0.07259   -0.19126    0.25957
 27 Pd    0.03168    0.03919    0.10956
 28 Pd    0.03341    0.07576   -0.01718
 29 Au   -0.01552   -0.01548    0.16140
 30 Pd    0.05046    0.09925    0.07060
 31 Pd   -0.04297   -0.07255    0.12865
 32 Pd    0.03610    0.02106    0.07039
 33 Pd   -0.03296   -0.02810    0.07866
 34 Pd   -0.03493    0.03744   -0.01188
 35 Pd    0.00370   -0.00882    0.00437
 36 Pd   -0.01918    0.02342   -0.03805
 37 Pd   -0.03394    0.02710    0.06797
 38 Pd   -0.06843    0.01490   -0.06680
 39 Pd   -0.00273    0.01747    0.01007
 40 Pd   -0.05846    0.04284    0.01675
 41 Au   -0.11948    0.04033    0.21836
 42 Au    0.01792   -0.09340    0.00824
 43 Pd    0.05032   -0.03348   -0.00891
 44 Pd    0.03868   -0.04510    0.02187
 45 Pd    0.06143    0.02956    0.06787
 46 Pd    0.03484   -0.01923   -0.03140
 47 Pd   -0.05944   -0.01042    0.06829
 48 Au   -0.02898   -0.03141   -0.12741
 49 Au    0.01428    0.01582   -0.19503
 50 Pd    0.01466   -0.00811   -0.02325
 51 Au    0.04559   -0.01010   -0.15983
 52 Pd   -0.08027   -0.05041   -0.04334
 53 Pd    0.04777    0.04341   -0.10270
 54 Pd    0.06718   -0.01778   -0.14767
 55 Pd   -0.00389    0.00985   -0.21705
 56 Pd   -0.04385    0.04622    0.11014
 57 Pd    0.01321    0.02882    0.04364
 58 Au    0.06510    0.01560    0.00359
 59 Au    0.04684    0.00925    0.02417
 60 Pd   -0.03295    0.00396    0.12862
 61 Pd    0.01019   -0.03812    0.02840
 62 Pd   -0.04352    0.00864    0.03261
 63 Pd    0.04273    0.03228   -0.01818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.669052   -0.007858    9.989647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116888    2.490306    9.984930    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545233    0.029323    9.882652    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973520    2.477659   10.017461    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373910    3.274833   12.323462    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.998902    0.848546   12.333719    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558717    3.300446   12.324650    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112466    0.850702   12.295009    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.583590    1.664072   14.643401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972233    4.075456   14.621797    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380778    1.643483   14.629276    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.762964    4.081763   14.612522    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.187456    4.898864   17.043177    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780980    2.439376   16.935821    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.355749    4.910976   16.937801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965864    2.461508   16.935747    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550810    4.898389   10.021609    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970867    7.369314   10.009106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360493    4.910191   10.017742    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.760831    7.363922    9.983111    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.225744    8.167155   12.316423    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.765828    5.708240   12.328421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.346846    8.164178   12.296270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963446    5.720377   12.310363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382868    6.514204   14.628441    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.812164    8.996381   14.678000    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207959    6.529132   14.638599    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.668683    9.033486   14.642569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390906    0.022050   16.938550    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646089    7.390981   17.023183    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548270    0.028498   16.964281    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768812    7.364712   16.975111    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398179    0.030383   10.008502    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781875    2.439865   10.019290    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866687    0.018326   10.008662    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290682    2.447057   10.010566    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702483    3.300051   12.285535    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.246596    0.826325   12.291245    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196000    3.258067   12.315841    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792909    0.825953   12.327983    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.167185    1.639889   14.628329    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.625213    4.108181   14.629893    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704082    1.659037   14.661245    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.148652    4.095607   14.626169    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542567    4.898581   16.954750    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138682    2.468976   16.964685    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.737946    4.904832   16.961308    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273529    2.438925   16.980689    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.201498    4.889859    9.933832    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649270    7.365902    9.901155    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717107    4.888469    9.999604    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.147618    7.369912    9.933170    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534720    8.197974   12.301506    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122422    5.716164   12.314102    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.081397    8.204147   12.346080    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655849    5.719217   12.322253    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056199    6.568303   14.620493    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.445760    9.035251   14.630408    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.534136    6.531139   14.633862    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.934934    9.009851   14.640625    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698908    0.000269   16.996401    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.968386    7.359837   16.972277    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847347    0.009523   16.961237    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128879    7.379628   16.954747    ( 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 22:16:58  -187.534331  -2.16
iter:   2 22:19:45  -185.917124  -2.28  -2.17
iter:   3 22:22:34  -185.488782  -3.20  -2.50
iter:   4 22:25:24  -185.433680  -3.63  -2.56
iter:   5 22:28:10  -185.252385c -4.10  -2.60
iter:   6 22:30:57  -185.234199c -4.05  -2.99
iter:   7 22:33:36  -185.228717c -4.63  -3.13
iter:   8 22:36:17  -185.225236c -4.65  -3.22
iter:   9 22:39:03  -185.224855c -5.12  -3.36
iter:  10 22:41:54  -185.227437c -5.30  -3.40
iter:  11 22:44:44  -185.224647c -5.44  -3.37
iter:  12 22:47:37  -185.223579c -5.75  -3.45
iter:  13 22:50:29  -185.223172c -5.67  -3.59
iter:  14 22:53:21  -185.223021c -5.65  -3.67
iter:  15 22:55:54  -185.223092c -6.28  -3.75
iter:  16 22:58:36  -185.223337c -6.20  -3.79
iter:  17 23:01:17  -185.222993c -6.21  -3.80
iter:  18 23:04:00  -185.223018c -6.14  -3.78
iter:  19 23:06:40  -185.222723c -6.51  -4.01c
iter:  20 23:09:23  -185.222636c -6.62  -4.13c
iter:  21 23:12:03  -185.222695c -6.31  -4.26c
iter:  22 23:14:47  -185.222673c -7.14  -4.46c
iter:  23 23:17:31  -185.222594c -7.44c -4.47c

Converged after 23 iterations.

Dipole moment: (-24.912150, -4.025512, 0.022567) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -327.022309
Potential:      +51.898544
External:        +0.000000
XC:             +96.213225
Entropy (-ST):   -3.540699
Local:           -4.541705
--------------------------
Free energy:   -186.992943
Extrapolated:  -185.222594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45861    1.44783
  0   478     -0.45223    1.42196
  0   479     -0.44099    1.37470
  0   480     -0.41655    1.26519

  1   477     -0.38893    1.13279
  1   478     -0.37642    1.07093
  1   479     -0.36881    1.03296
  1   480     -0.35276    0.95279


Fermi level: -0.36221

No gap

Forces in eV/Ang:
  0 Pd    0.00957    0.00058   -0.00577
  1 Pd    0.03554   -0.01786   -0.03573
  2 Au   -0.00972    0.02624   -0.13114
  3 Pd   -0.00785   -0.00023    0.01199
  4 Pd    0.00567   -0.01794    0.01025
  5 Pd   -0.07744   -0.05736   -0.06291
  6 Pd   -0.02882   -0.05193    0.01120
  7 Au    0.04173   -0.03531   -0.06846
  8 Pd   -0.02923   -0.03488   -0.03537
  9 Pd    0.00183    0.00589   -0.00995
 10 Pd   -0.01553    0.01496   -0.03122
 11 Pd    0.04461    0.00561    0.06430
 12 Au   -0.00928   -0.02733    0.15477
 13 Pd   -0.01404    0.02817    0.01417
 14 Pd   -0.02704   -0.03210   -0.00075
 15 Pd    0.02631    0.01933    0.02567
 16 Pd    0.01141    0.00639   -0.01249
 17 Pd   -0.01347   -0.02100   -0.01794
 18 Pd   -0.00026   -0.00670   -0.01079
 19 Pd    0.03150    0.00260   -0.01420
 20 Au    0.03089    0.00920   -0.05089
 21 Pd    0.08722    0.01835   -0.03500
 22 Pd    0.03317    0.02429    0.07018
 23 Pd   -0.02245    0.03319    0.02987
 24 Pd    0.01913    0.04325   -0.00247
 25 Au    0.05202   -0.04832   -0.01652
 26 Pd   -0.01820    0.06354    0.06075
 27 Pd   -0.08290   -0.05481    0.00948
 28 Pd   -0.00099    0.01460    0.04057
 29 Au   -0.02144   -0.00302    0.10594
 30 Pd    0.01266    0.02980    0.04070
 31 Pd   -0.00521   -0.00846    0.04612
 32 Pd   -0.00911   -0.02890    0.02226
 33 Pd   -0.00687    0.00370    0.00505
 34 Pd   -0.02123    0.00862   -0.02492
 35 Pd   -0.00088   -0.00219   -0.02032
 36 Pd   -0.01129   -0.04134    0.08713
 37 Pd    0.03374    0.01110    0.08708
 38 Pd    0.02195    0.05959   -0.01723
 39 Pd   -0.00920   -0.01225    0.03123
 40 Pd    0.06891    0.02236    0.01684
 41 Au    0.00207   -0.04758    0.06629
 42 Au   -0.02647    0.02266    0.00365
 43 Pd   -0.04465   -0.01959   -0.02462
 44 Pd    0.01998   -0.00648    0.01463
 45 Pd    0.01403   -0.00226    0.03052
 46 Pd    0.00591   -0.00313   -0.01691
 47 Pd   -0.02462   -0.00533    0.02941
 48 Au   -0.00399    0.00248   -0.09359
 49 Au    0.01240    0.00941   -0.12594
 50 Pd   -0.00876    0.04036   -0.07290
 51 Au    0.00052   -0.00786   -0.12248
 52 Pd   -0.02948   -0.03040   -0.01394
 53 Pd   -0.00548    0.06708   -0.03513
 54 Pd   -0.02237   -0.04386   -0.12836
 55 Pd   -0.05681    0.04715   -0.10021
 56 Pd   -0.02537    0.00912    0.03933
 57 Pd    0.05508   -0.02736    0.00090
 58 Au   -0.00686    0.03679    0.00303
 59 Au    0.00816    0.01134    0.03386
 60 Pd   -0.01384    0.00070    0.07275
 61 Pd   -0.01350   -0.00521    0.01644
 62 Pd    0.00424   -0.00968    0.02523
 63 Pd    0.02805    0.01435   -0.01124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.665756   -0.009158    9.986519    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121838    2.493568    9.975895    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544896    0.035828    9.847122    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974876    2.481342   10.022879    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374495    3.272343   12.324905    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.990894    0.843450   12.324991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558565    3.297161   12.327448    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119443    0.845333   12.284223    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.584714    1.661713   14.638684    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974917    4.073793   14.618557    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379919    1.647554   14.625462    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766019    4.079528   14.620446    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.183114    4.892733   17.078562    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776018    2.440803   16.934577    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.347691    4.905283   16.935259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971543    2.465274   16.937332    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554308    4.896905   10.024006    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969648    7.365315   10.006927    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358024    4.907970   10.019658    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.761877    7.363421    9.979218    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.231454    8.170282   12.300975    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.774735    5.704516   12.321783    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.348698    8.166094   12.305882    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959076    5.722386   12.314376    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383334    6.514990   14.628040    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.818507    8.992812   14.679411    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206914    6.529808   14.654680    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661946    9.029548   14.647865    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393078    0.028367   16.942316    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.644003    7.392003   17.049233    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552254    0.038168   16.973133    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764176    7.360763   16.987428    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400059    0.030122   10.014350    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778598    2.437820   10.024136    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863031    0.022374   10.005837    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291382    2.445488   10.009013    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700440    3.297511   12.293031    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.246489    0.829305   12.302339    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.195114    3.264662   12.311517    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791281    0.825487   12.333568    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.170027    1.644280   14.630539    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621231    4.104199   14.644673    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701223    1.661462   14.664707    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.146842    4.092017   14.621867    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546631    4.894815   16.957761    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144074    2.470670   16.972132    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.743275    4.902877   16.959211    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267533    2.436081   16.989587    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.198807    4.886824    9.911060    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652894    7.367002    9.868865    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717823    4.891046    9.989117    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.151630    7.368349    9.905527    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527960    8.193118   12.296874    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123194    5.724652   12.306174    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.083198    8.199033   12.327525    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650320    5.724373   12.303123    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051915    6.572371   14.627622    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451011    9.034874   14.631457    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.534521    6.534356   14.634390    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.935028    9.011587   14.646550    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695773    0.000503   17.014401    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967841    7.356828   16.977456    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844943    0.009416   16.966622    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134645    7.383223   16.953139    ( 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 23:21:28  -186.259135  -2.49
iter:   2 23:24:10  -189.116041  -2.42  -2.31
iter:   3 23:26:52  -185.959784  -2.71  -2.06
iter:   4 23:29:35  -185.292178  -3.71  -2.43
iter:   5 23:32:16  -185.271868  -4.36  -2.99
iter:   6 23:35:00  -185.267126c -4.51  -3.10
iter:   7 23:37:46  -185.260623c -4.88  -3.17
iter:   8 23:40:35  -185.257824c -4.76  -3.32
iter:   9 23:43:18  -185.256876c -5.32  -3.48
iter:  10 23:46:02  -185.256844c -5.69  -3.58
iter:  11 23:48:46  -185.257420c -5.46  -3.65
iter:  12 23:51:32  -185.256528c -5.89  -3.69
iter:  13 23:54:17  -185.256125c -6.14  -3.75
iter:  14 23:57:02  -185.255968c -6.44  -3.99
iter:  15 23:59:39  -185.255587c -6.52  -4.10c
iter:  16 00:02:16  -185.255508c -6.48  -4.18c
iter:  17 00:04:53  -185.255503c -6.92  -4.32c
iter:  18 00:07:29  -185.255390c -7.21  -4.34c
iter:  19 00:10:11  -185.255422c -7.50c -4.37c

Converged after 19 iterations.

Dipole moment: (-25.840026, -5.673642, 0.022270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -333.831956
Potential:      +57.575654
External:        +0.000000
XC:             +97.311989
Entropy (-ST):   -3.534432
Local:           -4.543893
--------------------------
Free energy:   -187.022638
Extrapolated:  -185.255422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46320    1.44747
  0   478     -0.45592    1.41789
  0   479     -0.44515    1.37247
  0   480     -0.42142    1.26607

  1   477     -0.39451    1.13720
  1   478     -0.37991    1.06498
  1   479     -0.37241    1.02756
  1   480     -0.35552    0.94319


Fermi level: -0.36689

No gap

Forces in eV/Ang:
  0 Pd    0.00740   -0.00315    0.02001
  1 Pd   -0.00446   -0.01768    0.00613
  2 Au   -0.00877   -0.00772   -0.07051
  3 Pd   -0.01621   -0.02459   -0.02442
  4 Pd    0.00713    0.00905    0.02921
  5 Pd   -0.02473   -0.06369   -0.02228
  6 Pd   -0.05682   -0.02260   -0.00371
  7 Au   -0.01889   -0.00875   -0.04409
  8 Pd   -0.05241   -0.03830    0.00479
  9 Pd   -0.03412    0.03101   -0.00584
 10 Pd   -0.02506   -0.06176   -0.02797
 11 Pd    0.05345    0.06512    0.03261
 12 Au    0.00975    0.01551    0.07108
 13 Pd    0.01629    0.01516    0.04546
 14 Pd    0.02175    0.01388    0.02432
 15 Pd   -0.01231   -0.00875    0.02265
 16 Pd   -0.01089    0.01258   -0.02596
 17 Pd    0.01447    0.00932    0.01089
 18 Pd    0.01793    0.01361   -0.01314
 19 Pd    0.01849    0.01415   -0.00475
 20 Au    0.02087   -0.03153   -0.00780
 21 Pd    0.04706    0.05561    0.01674
 22 Pd    0.02141    0.00406    0.00809
 23 Pd    0.03751    0.02439    0.01969
 24 Pd    0.04134    0.03196    0.00447
 25 Au   -0.00302   -0.00408    0.03049
 26 Pd    0.01215    0.03154    0.00712
 27 Pd    0.00521   -0.05981   -0.01467
 28 Pd   -0.01995   -0.02805    0.01534
 29 Au   -0.00765   -0.00555    0.03853
 30 Pd   -0.01495   -0.01256    0.01426
 31 Pd    0.00808    0.01121    0.01595
 32 Pd   -0.02472   -0.03126   -0.02118
 33 Pd    0.01086    0.01378   -0.01573
 34 Pd    0.00911   -0.00942    0.01134
 35 Pd    0.01468    0.00445    0.00685
 36 Pd    0.00018    0.00447    0.02103
 37 Pd    0.03350   -0.01585    0.01453
 38 Pd    0.05184    0.04800    0.00691
 39 Pd    0.00354   -0.01884    0.03178
 40 Pd    0.03612   -0.01187    0.02148
 41 Au   -0.00757    0.06791   -0.02261
 42 Au    0.04660   -0.04967    0.03515
 43 Pd   -0.02816    0.03586   -0.00811
 44 Pd   -0.01355    0.01634   -0.00676
 45 Pd   -0.01694   -0.01685   -0.00239
 46 Pd   -0.01153    0.01296    0.00687
 47 Pd    0.00969   -0.00572    0.04006
 48 Au    0.01029    0.01256   -0.05566
 49 Au   -0.01868    0.01511   -0.07282
 50 Pd   -0.00747    0.00350   -0.02831
 51 Au   -0.00196    0.00243   -0.07197
 52 Pd    0.01937    0.01998   -0.02084
 53 Pd   -0.05823    0.00957   -0.00370
 54 Pd   -0.04429   -0.03405   -0.03127
 55 Pd   -0.01952   -0.00232    0.02032
 56 Pd   -0.04313   -0.01048   -0.02482
 57 Pd   -0.02900   -0.01510   -0.02802
 58 Au   -0.02915   -0.01477    0.00698
 59 Au    0.03749    0.00928    0.03949
 60 Pd    0.01820   -0.00100   -0.00021
 61 Pd   -0.00760    0.00799    0.01368
 62 Pd    0.01892   -0.00423    0.02842
 63 Pd   -0.01281   -0.00221    0.00770

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.664321   -0.010467    9.987201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123151    2.494216    9.971945    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543960    0.037600    9.820448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973973    2.480630   10.022914    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375644    3.272701   12.329033    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984885    0.833787   12.318437    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552389    3.294226   12.328322    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120314    0.841023   12.274700    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.579423    1.656267   14.637421    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972175    4.076676   14.616101    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376873    1.641741   14.620855    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773603    4.086202   14.627707    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.182214    4.891938   17.104346    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775375    2.442633   16.938955    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.346231    4.904587   16.936734    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972722    2.465871   16.940347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554722    4.897369   10.022825    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971037    7.364668   10.007441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358825    4.908465   10.019751    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.764148    7.364930    9.976804    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.236565    8.168975   12.290294    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783428    5.708165   12.320355    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.351769    8.167456   12.310950    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961652    5.725426   12.318518    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387632    6.518098   14.628624    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.819393    8.993045   14.684315    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209102    6.530868   14.664981    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661493    9.021414   14.649526    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391951    0.028364   16.945111    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.642305    7.391746   17.066819    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552549    0.041793   16.979290    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762517    7.359681   16.996041    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398387    0.026829   10.014755    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778157    2.438186   10.025243    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862510    0.023406   10.006357    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293729    2.445216   10.009651    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699494    3.298034   12.297151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.249636    0.828772   12.308505    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200227    3.273039   12.309954    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791096    0.823253   12.339968    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.173942    1.644872   14.634243    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616964    4.112586   14.649867    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706661    1.654780   14.671116    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143817    4.095004   14.619083    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546853    4.894711   16.958296    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144919    2.469694   16.975604    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.744752    4.903443   16.959141    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265709    2.433872   16.999412    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.198565    4.886509    9.892963    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652177    7.369468    9.843695    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717585    4.891754    9.981528    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.153905    7.367949    9.883161    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526930    8.193476   12.291652    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116569    5.729074   12.301441    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.079555    8.192833   12.315541    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646265    5.725675   12.296216    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044247    6.573346   14.628163    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448699    9.033668   14.628729    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531696    6.533325   14.635538    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.940218    9.013514   14.654205    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696546    0.000515   17.023213    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966999    7.356063   16.981825    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845634    0.009135   16.972843    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135692    7.384766   16.953416    ( 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 00:14:08  -185.709136  -2.77
iter:   2 00:16:49  -185.720758  -2.87  -2.48
iter:   3 00:19:33  -185.792566c -3.36  -2.57
iter:   4 00:22:14  -185.279952  -3.94  -2.44
iter:   5 00:24:57  -185.276635  -4.82  -3.17
iter:   6 00:27:38  -185.272148c -4.80  -3.25
iter:   7 00:30:19  -185.270479c -5.10  -3.40
iter:   8 00:32:59  -185.269895c -5.45  -3.54
iter:   9 00:35:12  -185.269747c -5.95  -3.61
iter:  10 00:37:15  -185.271146c -5.58  -3.67
iter:  11 00:39:18  -185.270275c -5.77  -3.54
iter:  12 00:41:20  -185.269195c -6.19  -3.75
iter:  13 00:43:23  -185.269246c -6.51  -3.97
iter:  14 00:45:25  -185.269128c -6.80  -3.99
iter:  15 00:47:29  -185.269066c -6.65  -4.07c
iter:  16 00:49:32  -185.268983c -6.71  -4.17c
iter:  17 00:51:35  -185.269074c -6.86  -4.10c
iter:  18 00:53:38  -185.268858c -7.08  -4.27c
iter:  19 00:55:41  -185.268889c -7.48c -4.39c

Converged after 19 iterations.

Dipole moment: (-25.332191, -6.217019, 0.025258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -339.033321
Potential:      +61.936464
External:        +0.000000
XC:             +98.150392
Entropy (-ST):   -3.530809
Local:           -4.557020
--------------------------
Free energy:   -187.034294
Extrapolated:  -185.268889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46594    1.44909
  0   478     -0.45787    1.41632
  0   479     -0.44670    1.36908
  0   480     -0.42404    1.26741

  1   477     -0.39708    1.13840
  1   478     -0.38168    1.06221
  1   479     -0.37405    1.02410
  1   480     -0.35676    0.93776


Fermi level: -0.36923

No gap

Forces in eV/Ang:
  0 Pd    0.00404   -0.00220    0.00337
  1 Pd   -0.01149   -0.01391    0.01133
  2 Au   -0.01318   -0.00952   -0.02406
  3 Pd   -0.00735   -0.01845   -0.00629
  4 Pd    0.00193    0.00133    0.02214
  5 Pd   -0.00208   -0.01422   -0.01272
  6 Pd   -0.01561    0.00010   -0.01616
  7 Au   -0.01184   -0.00365   -0.01629
  8 Pd    0.00073   -0.00973    0.00418
  9 Pd   -0.00500   -0.01247    0.00996
 10 Pd   -0.01867   -0.00689    0.00857
 11 Pd   -0.00388    0.01310    0.02066
 12 Au    0.01947    0.01648    0.01449
 13 Pd    0.00984    0.00160    0.00991
 14 Pd    0.02589    0.01323    0.01063
 15 Pd   -0.01326   -0.00926   -0.02234
 16 Pd   -0.00293    0.01543   -0.00206
 17 Pd    0.01357    0.00707    0.01898
 18 Pd    0.01677    0.00532    0.01004
 19 Pd    0.00873    0.00958   -0.01270
 20 Au   -0.01038   -0.01698    0.02749
 21 Pd    0.00983    0.03433    0.00940
 22 Pd    0.01731   -0.00741   -0.01012
 23 Pd    0.02260    0.00041   -0.00704
 24 Pd    0.02056    0.01436    0.02002
 25 Au    0.03960   -0.03571    0.00392
 26 Pd   -0.00887    0.06524    0.00139
 27 Pd   -0.00689   -0.03643   -0.01187
 28 Pd   -0.01461   -0.02532   -0.01002
 29 Au    0.00200   -0.00026   -0.00192
 30 Pd   -0.00573   -0.03004    0.00265
 31 Pd    0.01452    0.01415    0.00535
 32 Pd   -0.00760   -0.01025   -0.02892
 33 Pd    0.01129    0.00800    0.01193
 34 Pd    0.00646   -0.00324    0.02593
 35 Pd    0.00418    0.00401    0.01624
 36 Pd    0.00004   -0.00235    0.00847
 37 Pd    0.00664   -0.00150   -0.00090
 38 Pd    0.01981   -0.00092    0.00629
 39 Pd    0.00787    0.01163   -0.01225
 40 Pd    0.01823    0.00830    0.02500
 41 Au    0.03181   -0.03493   -0.00430
 42 Au   -0.00321    0.05571    0.01351
 43 Pd   -0.03614    0.00807    0.00880
 44 Pd   -0.01404    0.00882   -0.01550
 45 Pd   -0.01470    0.00225   -0.00869
 46 Pd   -0.02041    0.00898    0.01190
 47 Pd    0.01822    0.01462   -0.00151
 48 Au    0.01259    0.01294   -0.01295
 49 Au   -0.01282   -0.00749   -0.03127
 50 Pd   -0.01066    0.00562   -0.00774
 51 Au   -0.00688    0.00200   -0.01312
 52 Pd    0.01825    0.00785    0.00259
 53 Pd   -0.02136    0.00538   -0.02206
 54 Pd   -0.01209   -0.02563   -0.02637
 55 Pd   -0.00437   -0.00649   -0.00860
 56 Pd   -0.00583    0.00447   -0.02012
 57 Pd    0.00060   -0.02227   -0.01617
 58 Au   -0.01456    0.02743   -0.01727
 59 Au   -0.03622   -0.03384    0.01104
 60 Pd    0.01864   -0.00682    0.01555
 61 Pd   -0.00817    0.00547    0.00180
 62 Pd    0.00293   -0.00261    0.00675
 63 Pd   -0.02848    0.00014    0.00171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.664114   -0.011258    9.987485    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122236    2.493328    9.971532    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542218    0.036833    9.808683    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973050    2.478601   10.022658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376255    3.273036   12.332706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982491    0.829207   12.314540    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549221    3.293796   12.326715    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119682    0.838266   12.270339    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.578099    1.653439   14.637353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971025    4.075930   14.616447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373998    1.639589   14.620862    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775440    4.089314   14.632624    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.184309    4.893568   17.114472    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776019    2.443190   16.940973    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.348431    4.905792   16.938163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971773    2.465079   16.938397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554671    4.899206   10.022732    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.972901    7.365142   10.009715    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360927    4.909041   10.021409    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.765988    7.366539    9.974563    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.236828    8.167783   12.288242    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787095    5.712405   12.320265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.354892    8.167355   12.311721    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964664    5.726017   12.319003    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390573    6.520433   14.631363    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.823648    8.990147   14.685908    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209310    6.537468   14.670060    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.660869    9.015006   14.649397    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390083    0.025801   16.944517    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.641941    7.391465   17.072526    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552287    0.039848   16.981829    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763544    7.360543   17.000039    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397224    0.024771   10.011855    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779193    2.439082   10.027564    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862905    0.023537   10.009584    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294929    2.445589   10.011852    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699097    3.298115   12.298963    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.251120    0.828603   12.310607    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203576    3.275403   12.309770    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792003    0.824157   12.340324    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.176806    1.646333   14.638457    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.618637    4.111201   14.652455    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708059    1.658709   14.674592    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.138985    4.096632   14.619347    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545472    4.895453   16.956704    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143789    2.469887   16.975989    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.742867    4.904579   16.960318    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266997    2.434983   17.002476    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199837    4.887804    9.885530    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.650453    7.369404    9.831623    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716318    4.892561    9.978368    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.154017    7.368020    9.874277    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528284    8.194179   12.290179    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112443    5.731255   12.296667    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.077529    8.187848   12.307895    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644591    5.725280   12.291654    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041005    6.574470   14.626711    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448151    9.030841   14.626333    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.529663    6.536448   14.633804    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.937776    9.010030   14.657863    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698807   -0.000278   17.028374    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965848    7.356248   16.983436    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845887    0.008801   16.975639    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132802    7.385434   16.953573    ( 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 00:58:39  -185.583638  -3.20
iter:   2 01:00:42  -187.681975  -2.80  -2.57
iter:   3 01:02:45  -185.401710  -3.15  -2.15
iter:   4 01:04:48  -185.277078  -4.14  -2.84
iter:   5 01:06:51  -185.276290c -4.90  -3.37
iter:   6 01:08:52  -185.274168c -5.35  -3.44
iter:   7 01:10:53  -185.272834c -5.41  -3.54
iter:   8 01:13:29  -185.272571c -5.63  -3.71
iter:   9 01:15:48  -185.272512c -6.30  -3.84
iter:  10 01:18:08  -185.272548c -6.32  -3.88
iter:  11 01:20:27  -185.272623c -6.13  -3.85
iter:  12 01:22:46  -185.272314c -6.63  -4.05c
iter:  13 01:25:06  -185.272373c -6.74  -4.19c
iter:  14 01:27:44  -185.272350c -7.19  -4.20c
iter:  15 01:30:30  -185.272371c -7.23  -4.29c
iter:  16 01:33:14  -185.272285c -7.30  -4.32c
iter:  17 01:36:00  -185.272257c -7.08  -4.29c
iter:  18 01:38:45  -185.272150c -7.16  -4.58c
iter:  19 01:41:32  -185.272191c -7.71c -4.68c

Converged after 19 iterations.

Dipole moment: (-25.440302, -6.127448, 0.025506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -339.728783
Potential:      +62.412318
External:        +0.000000
XC:             +98.371914
Entropy (-ST):   -3.530274
Local:           -4.562504
--------------------------
Free energy:   -187.037328
Extrapolated:  -185.272191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46743    1.45102
  0   478     -0.45924    1.41782
  0   479     -0.44742    1.36788
  0   480     -0.42511    1.26773

  1   477     -0.39790    1.13750
  1   478     -0.38247    1.06110
  1   479     -0.37491    1.02341
  1   480     -0.35758    0.93684


Fermi level: -0.37023

No gap

Forces in eV/Ang:
  0 Pd    0.00516    0.00069   -0.00134
  1 Pd   -0.00771   -0.00790    0.01223
  2 Au   -0.00581   -0.01015   -0.00204
  3 Pd   -0.00633   -0.00956    0.00340
  4 Pd   -0.00109   -0.00023    0.00818
  5 Pd    0.01596    0.00358    0.00523
  6 Pd    0.00119    0.00757   -0.00251
  7 Au   -0.00904    0.00788    0.01787
  8 Pd    0.00092   -0.00094   -0.00696
  9 Pd   -0.01156    0.00575    0.01490
 10 Pd    0.00488   -0.00552    0.01207
 11 Pd   -0.00337    0.00434   -0.00497
 12 Au    0.01288    0.00930   -0.00587
 13 Pd    0.00803   -0.00277    0.00760
 14 Pd    0.01645    0.01191    0.01288
 15 Pd   -0.01312   -0.00572   -0.01961
 16 Pd   -0.00103    0.00960    0.00179
 17 Pd    0.00350    0.00396    0.01476
 18 Pd    0.01664   -0.00136    0.01633
 19 Pd    0.00689    0.00313   -0.01291
 20 Au    0.00101   -0.01023    0.01415
 21 Pd   -0.00336    0.00397    0.02335
 22 Pd    0.00167   -0.00366   -0.00397
 23 Pd    0.00485   -0.00826    0.00255
 24 Pd   -0.00511   -0.00597    0.01582
 25 Au   -0.02313    0.02055    0.00566
 26 Pd    0.01071   -0.01006   -0.02585
 27 Pd    0.01156    0.00448   -0.02579
 28 Pd   -0.00443   -0.01237   -0.01401
 29 Au    0.00229   -0.00096    0.00214
 30 Pd   -0.00662   -0.02434   -0.00170
 31 Pd    0.00910    0.01144    0.01333
 32 Pd   -0.00422   -0.00531   -0.02880
 33 Pd    0.00643    0.01042    0.01598
 34 Pd    0.00229   -0.00773    0.01979
 35 Pd    0.00106    0.00765    0.01396
 36 Pd    0.00939   -0.00023   -0.01211
 37 Pd    0.00560   -0.00443    0.01112
 38 Pd   -0.00434   -0.00553    0.02390
 39 Pd   -0.00652    0.00415   -0.00848
 40 Pd   -0.00994   -0.00863    0.01022
 41 Au   -0.01000    0.02041   -0.01667
 42 Au   -0.00017   -0.03016   -0.00012
 43 Pd    0.01005    0.02562    0.00402
 44 Pd   -0.00745    0.01076   -0.02619
 45 Pd   -0.00373    0.00086   -0.00417
 46 Pd   -0.01626    0.01131    0.01706
 47 Pd    0.01136    0.00658    0.00531
 48 Au    0.00425    0.00725   -0.00121
 49 Au   -0.00758   -0.00293   -0.02143
 50 Pd   -0.00511    0.00148   -0.00820
 51 Au   -0.00536    0.00388   -0.00382
 52 Pd    0.00879    0.00048    0.00171
 53 Pd    0.00988   -0.01026    0.00268
 54 Pd   -0.00231    0.00810    0.00234
 55 Pd   -0.00583   -0.00920    0.02826
 56 Pd    0.00696   -0.01509   -0.02876
 57 Pd   -0.01119    0.00337   -0.01463
 58 Au   -0.01162   -0.02153   -0.01574
 59 Au    0.01455    0.01715    0.00297
 60 Pd    0.00869   -0.00248   -0.02058
 61 Pd   -0.00463    0.00044   -0.00092
 62 Pd    0.00081    0.00152   -0.00178
 63 Pd   -0.01897   -0.00449   -0.00438

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.807    54.807   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    271.243   271.243   1.1% |
Hamiltonian:                                31.958     0.131   0.0% |
 Atomic:                                     5.882     3.981   0.0% |
  XC Correction:                             1.901     1.901   0.0% |
 Calculate atomic Hamiltonians:             19.602    19.602   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.266     6.266   0.0% |
LCAO initialization:                       283.002     0.404   0.0% |
 LCAO eigensolver:                          10.022     0.005   0.0% |
  Calculate projections:                     0.167     0.167   0.0% |
  DenseAtomicCorrection:                     0.178     0.178   0.0% |
  Distribute overlap matrix:                 0.042     0.042   0.0% |
  Orbital Layouts:                           1.434     1.434   0.0% |
  Potential matrix:                          8.019     8.019   0.0% |
  Sum over cells:                            0.177     0.177   0.0% |
 LCAO to grid:                             270.087   270.087   1.1% |
 Set positions (LCAO WFS):                   2.489     0.581   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.426     1.426   0.0% |
  ST tci:                                    0.389     0.389   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                1.210     1.210   0.0% |
Redistribute:                                0.095     0.095   0.0% |
SCF-cycle:                               23730.663  1192.602   4.9% |-|
 Davidson:                               20104.032  3987.566  16.3% |------|
  Apply H:                                1603.541  1570.557   6.4% |--|
   HMM T:                                   32.985    32.985   0.1% |
  Subspace diag:                          3139.058     0.046   0.0% |
   calc_h_matrix:                         2189.306   615.460   2.5% ||
    Apply H:                              1573.847  1539.199   6.3% |--|
     HMM T:                                 34.648    34.648   0.1% |
   diagonalize:                             63.853    63.853   0.3% |
   rotate_psi:                             885.852   885.852   3.6% ||
  calc. matrices:                         6893.333  3709.235  15.2% |-----|
   Apply H:                               3184.098  3116.703  12.7% |----|
    HMM T:                                  67.394    67.394   0.3% |
  diagonalize:                            2727.133  2727.133  11.1% |---|
  rotate_psi:                             1753.401  1753.401   7.2% |--|
 Density:                                 1612.459     0.010   0.0% |
  Atomic density matrices:                   4.029     4.029   0.0% |
  Mix:                                     647.423   647.423   2.6% ||
  Multipole moments:                         0.193     0.193   0.0% |
  Pseudo density:                          960.804   960.794   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              751.882     3.604   0.0% |
  Atomic:                                   82.173    35.158   0.1% |
   XC Correction:                           47.015    47.015   0.2% |
  Calculate atomic Hamiltonians:           504.238   504.238   2.1% ||
  Communicate:                               0.170     0.170   0.0% |
  Poisson:                                   1.682     1.682   0.0% |
  XC 3D grid:                              160.015   160.015   0.7% |
 Orthonormalize:                            69.688     0.004   0.0% |
  calc_s_matrix:                            12.758    12.758   0.1% |
  inverse-cholesky:                          0.829     0.829   0.0% |
  projections:                              38.116    38.116   0.2% |
  rotate_psi_s:                             17.981    17.981   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     100.470   100.470   0.4% |
-------------------------------------------------------------------
Total:                                             24473.450 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 01:42:20 2023
