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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 12:55:50 2023
Arch:   x86_64
Pid:    2888
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: -14094373.452967

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: 253.99 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Pd    AAu    PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Pd     Pd            
       Au     Pd    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PAu    PPd    Pd                
                                                            
                Pd    PAu    AAu    PPd    Au               
           Pd    PAu    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     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 Pd    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 Pd    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 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Pd     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 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    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 Pd     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 Pd     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 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 13:03:57  -239.419347
iter:   2 13:06:57  -223.470269  -1.31  -1.20
iter:   3 13:09:58  -236.084864  -1.32  -1.26
iter:   4 13:13:00  -211.184973  -1.12  -1.25
iter:   5 13:15:58  -202.145818  -0.75  -1.39
iter:   6 13:18:54  -193.180380  -1.91  -1.73
iter:   7 13:21:59  -188.008996  -1.99  -1.79
iter:   8 13:25:02  -186.664351  -2.38  -1.85
iter:   9 13:28:03  -185.843085  -2.05  -1.94
iter:  10 13:31:07  -186.253860  -2.58  -2.10
iter:  11 13:34:04  -185.479901  -3.15  -2.10
iter:  12 13:37:08  -185.139915  -3.27  -2.18
iter:  13 13:40:09  -184.936761  -2.75  -2.26
iter:  14 13:43:04  -184.913588c -3.37  -2.44
iter:  15 13:46:05  -184.857522c -3.66  -2.51
iter:  16 13:49:04  -184.877308c -3.95  -2.63
iter:  17 13:52:09  -184.835124c -3.55  -2.63
iter:  18 13:55:13  -184.811392c -4.36  -2.78
iter:  19 13:58:17  -184.812353c -4.38  -2.91
iter:  20 14:01:09  -184.800225c -4.51  -2.95
iter:  21 14:03:57  -184.804549c -4.70  -3.11
iter:  22 14:06:33  -184.798727c -4.91  -3.18
iter:  23 14:08:52  -184.801117c -5.42  -3.38
iter:  24 14:11:30  -184.798415c -5.22  -3.37
iter:  25 14:14:25  -184.798366c -5.67  -3.48
iter:  26 14:17:16  -184.797072c -5.68  -3.59
iter:  27 14:20:05  -184.797416c -6.12  -3.75
iter:  28 14:22:58  -184.796885c -5.98  -3.79
iter:  29 14:25:48  -184.797237c -6.35  -3.88
iter:  30 14:28:38  -184.796634c -6.11  -3.93
iter:  31 14:30:57  -184.797227c -6.65  -3.97
iter:  32 14:33:00  -184.796701c -6.57  -4.06c
iter:  33 14:35:02  -184.796802c -7.07  -4.26c
iter:  34 14:37:05  -184.796667c -7.23  -4.34c
iter:  35 14:39:06  -184.796725c -7.41c -4.38c

Converged after 35 iterations.

Dipole moment: (-32.409499, -0.374895, -0.023180) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -299.730220
Potential:      +32.026923
External:        +0.000000
XC:             +88.919001
Entropy (-ST):   -3.465965
Local:           -4.279447
--------------------------
Free energy:   -186.529708
Extrapolated:  -184.796725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44176    1.44815
  0   476     -0.43326    1.41357
  0   477     -0.42201    1.36588
  0   478     -0.38645    1.20300

  1   475     -0.37397    1.14246
  1   476     -0.36176    1.08223
  1   477     -0.35167    1.03193
  1   478     -0.33068    0.92711


Fermi level: -0.34528

No gap

Forces in eV/Ang:
  0 Pd   -0.00499    0.07088   -0.03227
  1 Pd   -0.06827    0.03688   -0.15687
  2 Pd    0.00531    0.04255   -0.06680
  3 Pd    0.02251   -0.09208   -0.17509
  4 Au    0.25857    0.12943   -0.20724
  5 Pd    0.19192   -0.37783   -0.23938
  6 Au   -0.13398    0.34737   -0.22978
  7 Au   -0.22025   -0.26628   -0.22550
  8 Au   -0.13457    0.10737    0.19368
  9 Pd   -0.09648    0.30484    0.09311
 10 Au    0.26287   -0.12897    0.15761
 11 Pd    0.08204    0.15521   -0.09441
 12 Pd   -0.00829    0.18013    0.05846
 13 Pd   -0.07607    0.03983    0.09898
 14 Au    0.10807   -0.15501    0.44589
 15 Pd    0.00599    0.10529    0.17285
 16 Pd   -0.10135   -0.01143   -0.04961
 17 Au    0.01235   -0.00249   -0.42653
 18 Pd    0.09971   -0.00802   -0.04530
 19 Pd    0.00559   -0.04019    0.04017
 20 Pd   -0.01481   -0.11656    0.19903
 21 Pd    0.06715    0.14100    0.07637
 22 Pd    0.09679   -0.10405    0.03122
 23 Pd   -0.01162    0.15798    0.19685
 24 Pd    0.21599   -0.08308   -0.37819
 25 Pd    0.01309   -0.29709   -0.06558
 26 Pd   -0.07938    0.14769   -0.13347
 27 Pd    0.12606   -0.39013   -0.20735
 28 Pd    0.02796   -0.11601    0.07631
 29 Pd    0.06934   -0.10172   -0.09241
 30 Au   -0.03934   -0.16492    0.59742
 31 Pd    0.16722   -0.02171   -0.03028
 32 Pd    0.08234    0.10146    0.06995
 33 Pd    0.06710   -0.05651   -0.02131
 34 Pd   -0.06273    0.12473    0.09601
 35 Pd   -0.02682    0.03880    0.11437
 36 Pd   -0.19126    0.11339   -0.11375
 37 Pd   -0.17553    0.08411   -0.10070
 38 Pd    0.10387   -0.04584   -0.13284
 39 Pd    0.14311   -0.18560   -0.11749
 40 Pd   -0.12157    0.05181   -0.36414
 41 Au   -0.00041    0.17300   -0.22360
 42 Pd    0.01974    0.00066   -0.09829
 43 Pd    0.01815    0.25397    0.07073
 44 Pd   -0.24417   -0.10290   -0.05394
 45 Pd    0.00127    0.16643    0.07731
 46 Pd    0.13795    0.15925    0.02618
 47 Au    0.09337    0.04911    0.63007
 48 Pd   -0.04773   -0.10738    0.08558
 49 Au   -0.00036    0.00896   -0.42398
 50 Pd    0.05109   -0.10613    0.08385
 51 Pd   -0.00684   -0.01636    0.06483
 52 Pd   -0.18994    0.02717    0.08074
 53 Pd   -0.06183    0.13616    0.08005
 54 Pd    0.10523    0.04684    0.17163
 55 Pd    0.00236   -0.03700    0.07449
 56 Pd    0.10997    0.15309   -0.09743
 57 Pd   -0.22831   -0.19211   -0.21451
 58 Pd   -0.23743   -0.22080   -0.26661
 59 Au    0.14903    0.06336   -0.47404
 60 Pd    0.20039    0.03840    0.14238
 61 Au   -0.00439   -0.15400    0.62605
 62 Au   -0.30541    0.06766    0.65610
 63 Pd   -0.24095   -0.12245   -0.06310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701772    0.007088    9.996773    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114209    2.461060    9.984313    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540332    0.004255    9.993320    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960816    2.448164    9.982491    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.403186    3.289439   12.296108    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977757    0.781341   12.292895    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526402    3.311233   12.293855    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.099011    0.792496   12.294283    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526343    1.648985   14.653033    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948917    4.126104   14.642977    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.403617    1.625351   14.649427    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804298    4.111141   14.624224    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214029    4.932757   16.956344    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788487    2.461356   16.960396    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388137    4.899243   16.995087    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959164    2.467901   16.967783    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529666    4.913601    9.995039    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959800    7.371867    9.957347    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387301    4.913942    9.995470    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796653    7.368098   10.004017    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213378    8.179584   12.336735    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802808    5.747968   12.324470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387008    8.180835   12.319954    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957403    5.749666   12.336517    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.398929    6.544684   14.595846    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797403    8.980655   14.627108    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206921    6.567761   14.620318    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646228    8.971351   14.612930    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380125   -0.011601   16.958129    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640557    7.361944   16.941256    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.535867   -0.016492   17.010240    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812816    7.369945   16.947470    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385564    0.010146   10.006995    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802804    2.451721    9.997869    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858470    0.012473   10.009601    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280825    2.461252   10.011437    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683145    3.287835   12.305457    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265954    0.827535   12.306762    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225245    3.271912   12.303549    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810405    0.800564   12.305083    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202701    1.643429   14.597251    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633581    4.112920   14.611305    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704245    1.638314   14.623836    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122851    4.121017   14.640738    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515383    4.904454   16.945104    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121163    2.474015   16.958228    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716067    4.930669   16.953116    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.292845    2.462283   17.013505    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210085    4.904006   10.008558    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633586    7.373012    9.957602    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707381    4.904131   10.008385    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120352    7.370480   10.006483    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520807    8.193957   12.324906    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114853    5.747485   12.324838    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062910    8.195924   12.333996    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633859    5.730168   12.324282    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063384    6.568301   14.623922    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448320    8.991153   14.612214    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516058    6.530912   14.607004    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973468    9.016700   14.586262    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722311    0.003840   16.964736    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958125    7.356716   17.013103    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.834202    0.006766   17.016107    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.096942    7.359871   16.944188    ( 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 14:42:10  -195.915156  -1.49
iter:   2 14:44:14  -218.772584  -1.40  -1.82
iter:   3 14:46:18  -187.110974  -2.00  -1.60
iter:   4 14:48:21  -185.591582  -2.57  -2.22
iter:   5 14:51:20  -185.324377  -3.22  -2.42
iter:   6 14:54:19  -185.351826c -3.21  -2.53
iter:   7 14:57:20  -185.215541c -3.70  -2.52
iter:   8 15:00:21  -185.121080c -3.60  -2.64
iter:   9 15:03:20  -185.105100c -3.98  -2.89
iter:  10 15:06:22  -185.101347c -4.55  -3.02
iter:  11 15:09:24  -185.096839c -4.87  -3.09
iter:  12 15:12:24  -185.099393c -4.81  -3.16
iter:  13 15:15:27  -185.095707c -4.63  -3.21
iter:  14 15:18:26  -185.095784c -5.30  -3.30
iter:  15 15:21:27  -185.093882c -5.37  -3.41
iter:  16 15:24:28  -185.092717c -5.55  -3.46
iter:  17 15:27:31  -185.092223c -5.73  -3.62
iter:  18 15:30:33  -185.091972c -5.85  -3.64
iter:  19 15:33:36  -185.091557c -6.15  -3.79
iter:  20 15:36:38  -185.092615c -5.97  -3.79
iter:  21 15:39:40  -185.091547c -6.27  -3.82
iter:  22 15:42:44  -185.091773c -6.34  -3.97
iter:  23 15:45:47  -185.091656c -6.56  -4.06c
iter:  24 15:48:49  -185.091813c -6.99  -4.16c
iter:  25 15:51:53  -185.091679c -7.14  -4.17c
iter:  26 15:54:56  -185.091942c -7.06  -4.23c
iter:  27 15:58:00  -185.091644c -7.11  -4.21c
iter:  28 16:01:04  -185.091826c -7.19  -4.26c
iter:  29 16:04:07  -185.091822c -7.49c -4.41c

Converged after 29 iterations.

Dipole moment: (-33.033563, -4.061370, -0.036553) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -323.881786
Potential:      +53.372313
External:        +0.000000
XC:             +91.395049
Entropy (-ST):   -3.473501
Local:           -4.240647
--------------------------
Free energy:   -186.828572
Extrapolated:  -185.091822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44625    1.44316
  0   476     -0.43520    1.39768
  0   477     -0.42141    1.33811
  0   478     -0.38590    1.17266

  1   475     -0.37775    1.13284
  1   476     -0.36510    1.07027
  1   477     -0.35806    1.03517
  1   478     -0.33593    0.92468


Fermi level: -0.35102

No gap

Forces in eV/Ang:
  0 Pd   -0.06017   -0.00217   -0.08090
  1 Pd   -0.03207   -0.00116   -0.10111
  2 Pd    0.00601   -0.01437   -0.06176
  3 Pd    0.00417   -0.03106   -0.07435
  4 Au   -0.03279   -0.05097    0.02135
  5 Pd   -0.00691    0.02112    0.02585
  6 Au    0.00854   -0.09436   -0.01676
  7 Au    0.05557    0.06392   -0.00823
  8 Au    0.07915   -0.07331   -0.04424
  9 Pd    0.07266    0.01727    0.04579
 10 Au   -0.12005    0.03255   -0.03777
 11 Pd    0.00119    0.06308    0.02249
 12 Pd    0.06267    0.05418   -0.02451
 13 Pd    0.05221    0.04204    0.05075
 14 Au    0.01878    0.01199    0.20574
 15 Pd   -0.02227    0.00160    0.07704
 16 Pd   -0.00621    0.05496   -0.06331
 17 Au   -0.01559    0.00860   -0.17630
 18 Pd    0.00696    0.03024   -0.02261
 19 Pd    0.02401   -0.00102    0.04107
 20 Pd    0.08840   -0.08900   -0.08971
 21 Pd    0.08367    0.02809   -0.06904
 22 Pd   -0.05251   -0.09382   -0.22117
 23 Pd    0.00604    0.13470   -0.08440
 24 Pd   -0.03605   -0.04703    0.11371
 25 Pd    0.10846    0.00535    0.10012
 26 Pd    0.04364   -0.01391   -0.00479
 27 Pd   -0.07692    0.00700    0.05620
 28 Pd   -0.08457   -0.08909    0.03133
 29 Pd    0.02351   -0.05669   -0.07167
 30 Au    0.07076   -0.03456    0.23232
 31 Pd    0.01142   -0.06374   -0.03984
 32 Pd    0.06064   -0.00056   -0.01821
 33 Pd    0.03878   -0.03953   -0.07526
 34 Pd    0.00345    0.00929    0.00396
 35 Pd   -0.00411    0.01040   -0.00481
 36 Pd    0.01582    0.00352   -0.03670
 37 Pd   -0.04117    0.02749   -0.13214
 38 Pd    0.00522    0.01322   -0.08752
 39 Pd   -0.00379   -0.02211   -0.05205
 40 Pd    0.07305   -0.00655    0.06802
 41 Au    0.01923   -0.00548    0.16471
 42 Pd   -0.05040    0.08037    0.02858
 43 Pd   -0.08643    0.04226   -0.03317
 44 Pd   -0.06496   -0.00170    0.01422
 45 Pd   -0.01557    0.06378    0.07090
 46 Pd   -0.02015    0.04898   -0.01509
 47 Au   -0.01165    0.04686    0.19854
 48 Pd   -0.00670   -0.02663    0.07107
 49 Au    0.01490    0.00564   -0.13877
 50 Pd    0.00710   -0.00747    0.05156
 51 Pd   -0.01407    0.00779    0.05922
 52 Pd    0.00380   -0.04973   -0.12233
 53 Pd   -0.09811    0.09098   -0.05185
 54 Pd   -0.03635   -0.09582   -0.14942
 55 Pd    0.00782    0.12654   -0.10963
 56 Pd   -0.02804   -0.02512   -0.04043
 57 Pd    0.10503   -0.04859    0.09567
 58 Pd    0.04111    0.09673    0.05983
 59 Au   -0.11462   -0.06409    0.23566
 60 Pd   -0.02523   -0.02331   -0.01880
 61 Au   -0.03189   -0.00219    0.10064
 62 Au    0.00411   -0.04392    0.13602
 63 Pd   -0.03697   -0.03335   -0.06614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695365    0.008023    9.987739    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109718    2.461543    9.971110    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541051    0.003442    9.985732    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961623    2.443388    9.971803    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.403979    3.286203   12.294955    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980179    0.777366   12.291687    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.525103    3.307009   12.288324    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.101241    0.794849   12.289720    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532458    1.643038   14.651559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954974    4.132918   14.649317    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395306    1.626658   14.648041    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805769    4.120319   14.625041    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220482    4.941408   16.954725    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792728    2.466429   16.967354    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.391884    4.897962   17.024029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956921    2.469795   16.978717    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527351    4.919192    9.987569    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958364    7.372730    9.931818    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.389668    4.916990    9.992350    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799268    7.367331   10.008994    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222429    8.168316   12.330568    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812707    5.753234   12.318464    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383075    8.169265   12.297214    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957848    5.766418   12.330872    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.398681    6.538377   14.601599    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809021    8.976345   14.636559    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210207    6.568720   14.617626    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640209    8.965689   14.615438    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371692   -0.022870   16.962675    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644166    7.354316   16.932206    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.542661   -0.022830   17.044461    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.816759    7.362887   16.942784    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393290    0.011751   10.006228    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.807981    2.446639    9.989607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857804    0.015495   10.011591    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279954    2.462982   10.012807    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.681672    3.290064   12.299734    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.258748    0.831804   12.291218    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.227497    3.272550   12.292168    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.812353    0.795196   12.297684    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208388    1.643590   14.598431    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.635597    4.115181   14.624956    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699270    1.646775   14.625229    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114061    4.129625   14.638411    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.504549    4.902588   16.945714    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119547    2.483450   16.966950    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716210    4.938430   16.951959    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.293151    2.468015   17.044711    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208598    4.899446   10.017433    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.635147    7.373752    9.936060    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708965    4.901606   10.015181    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118760    7.371031   10.013772    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518091    8.189174   12.313369    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103524    5.759282   12.320699    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060814    8.186618   12.321102    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634719    5.742865   12.313977    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062240    6.568170   14.618073    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455618    8.982894   14.618755    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516486    6.537461   14.608922    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963862    9.011001   14.603264    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722945    0.002019   16.965095    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.954701    7.353960   17.033949    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.829626    0.003259   17.041167    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089104    7.354357   16.936199    ( 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 16:08:49  -187.897560  -2.18
iter:   2 16:12:39  -196.287777  -1.97  -2.11
iter:   3 16:16:02  -185.866478  -2.39  -1.84
iter:   4 16:19:07  -185.217357  -3.26  -2.47
iter:   5 16:22:16  -185.186271  -3.84  -2.86
iter:   6 16:25:23  -185.166147c -4.20  -2.93
iter:   7 16:28:31  -185.158353c -4.67  -3.07
iter:   8 16:31:39  -185.157446c -4.55  -3.19
iter:   9 16:34:48  -185.152995c -4.96  -3.26
iter:  10 16:37:58  -185.153023c -5.54  -3.41
iter:  11 16:41:08  -185.152337c -5.65  -3.46
iter:  12 16:44:19  -185.151625c -5.45  -3.57
iter:  13 16:47:28  -185.151771c -5.65  -3.71
iter:  14 16:50:30  -185.151794c -6.21  -3.83
iter:  15 16:53:36  -185.151379c -6.32  -3.89
iter:  16 16:56:39  -185.151934c -6.31  -3.82
iter:  17 16:59:43  -185.151147c -6.21  -3.92
iter:  18 17:02:47  -185.151048c -6.65  -4.13c
iter:  19 17:05:53  -185.151091c -6.92  -4.23c
iter:  20 17:08:58  -185.151198c -6.69  -4.35c
iter:  21 17:12:03  -185.151049c -7.33  -4.53c
iter:  22 17:15:09  -185.151240c -7.35  -4.49c
iter:  23 17:18:13  -185.151160c -7.83c -4.53c

Converged after 23 iterations.

Dipole moment: (-34.014473, -3.574210, -0.043435) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -329.189993
Potential:      +57.685192
External:        +0.000000
XC:             +92.406518
Entropy (-ST):   -3.475256
Local:           -4.315248
--------------------------
Free energy:   -186.888788
Extrapolated:  -185.151160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45042    1.43962
  0   476     -0.43968    1.39530
  0   477     -0.42469    1.33023
  0   478     -0.38789    1.15779

  1   475     -0.38100    1.12399
  1   476     -0.36790    1.05910
  1   477     -0.36188    1.02906
  1   478     -0.34044    0.92204


Fermi level: -0.35607

No gap

Forces in eV/Ang:
  0 Pd   -0.01721   -0.00111   -0.07079
  1 Pd   -0.00016   -0.01284   -0.06276
  2 Pd   -0.00017   -0.00925   -0.03213
  3 Pd    0.00233    0.00072   -0.02320
  4 Au   -0.05077    0.00153    0.00372
  5 Pd   -0.02648    0.03085    0.01637
  6 Au    0.03753   -0.00434    0.00483
  7 Au    0.01221   -0.01696    0.02243
  8 Au   -0.00560   -0.02309    0.03880
  9 Pd    0.02068   -0.02196    0.01622
 10 Au   -0.00371    0.00202    0.01565
 11 Pd   -0.00780   -0.01518    0.03205
 12 Pd    0.02949    0.00217    0.01186
 13 Pd    0.03168   -0.00552   -0.00626
 14 Au   -0.01504    0.01361    0.12351
 15 Pd   -0.01446   -0.02127    0.02928
 16 Pd    0.01417    0.01726   -0.01946
 17 Au   -0.02028    0.00796   -0.15477
 18 Pd   -0.01504   -0.00346   -0.00104
 19 Pd    0.02645    0.01121   -0.03449
 20 Pd    0.02950    0.03832   -0.08573
 21 Pd    0.00272   -0.04539   -0.01001
 22 Pd   -0.04627    0.05681   -0.02223
 23 Pd   -0.01717   -0.01509   -0.08084
 24 Pd   -0.04533    0.02714    0.10725
 25 Pd   -0.00889    0.06242    0.01141
 26 Pd    0.03117   -0.04926   -0.01877
 27 Pd   -0.01554    0.06855    0.04079
 28 Pd   -0.03214   -0.01218   -0.00269
 29 Pd   -0.00603   -0.02441   -0.01651
 30 Au    0.01169    0.02693    0.12150
 31 Pd   -0.02515   -0.02941   -0.00299
 32 Pd    0.01443   -0.01215   -0.04498
 33 Pd   -0.00897   -0.00202   -0.06741
 34 Pd    0.01479   -0.02761   -0.06905
 35 Pd    0.01509    0.01106   -0.07530
 36 Pd    0.02529    0.00467    0.02894
 37 Pd    0.04691   -0.06326    0.02803
 38 Pd   -0.01174    0.03244    0.05068
 39 Pd   -0.04262    0.00306    0.05490
 40 Pd    0.01850   -0.00386    0.10748
 41 Au   -0.02998   -0.03305    0.03826
 42 Pd   -0.01862    0.00012    0.03620
 43 Pd    0.01792   -0.03834   -0.06732
 44 Pd    0.01350    0.01812    0.01648
 45 Pd    0.00037   -0.01713    0.00818
 46 Pd   -0.03537   -0.00278    0.03272
 47 Au   -0.01676   -0.00152    0.11168
 48 Pd    0.01014    0.00540   -0.00774
 49 Au    0.00453    0.00314   -0.12764
 50 Pd   -0.00741    0.01178   -0.01005
 51 Pd   -0.00354    0.00861   -0.03526
 52 Pd    0.06575    0.00908   -0.04766
 53 Pd    0.01730   -0.03676   -0.02224
 54 Pd   -0.04590    0.01625   -0.06915
 55 Pd    0.00245    0.00942   -0.04035
 56 Pd   -0.03904   -0.01358   -0.05289
 57 Pd    0.03348    0.05801    0.04956
 58 Pd    0.06763    0.04347    0.05595
 59 Au    0.01962   -0.02015    0.07554
 60 Pd   -0.02722   -0.00529   -0.02583
 61 Au   -0.01840   -0.00983    0.05796
 62 Au    0.01237   -0.00677    0.07347
 63 Pd    0.02377    0.00309   -0.01088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690786    0.008648    9.974909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107691    2.460229    9.957107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541313    0.002189    9.978357    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962359    2.441229    9.963851    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399102    3.286087   12.293744    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978698    0.777715   12.291944    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.528817    3.307133   12.285583    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102269    0.791734   12.289696    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.533008    1.638543   14.657443    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959255    4.134294   14.654295    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393548    1.626575   14.650637    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805759    4.122487   14.629015    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226634    4.945866   16.956109    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797969    2.467721   16.969583    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.391869    4.898356   17.053488    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954241    2.468281   16.987552    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527794    4.923387    9.982036    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955229    7.374080    9.899503    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.389117    4.917547    9.990832    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803755    7.368307   10.006386    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229452    8.168748   12.318204    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816965    5.749905   12.315500    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376123    8.172141   12.286461    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955638    5.771274   12.319330    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393898    6.539267   14.615565    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811992    8.981302   14.640986    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215025    6.563405   14.613335    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636814    8.970405   14.620463    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364615   -0.029181   16.964391    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645063    7.347739   16.926245    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.546360   -0.022493   17.076457    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815834    7.356345   16.940550    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398447    0.011329   10.000390    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809022    2.444230    9.977569    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859151    0.013653   10.003669    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281495    2.465310   10.003949    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683330    3.292183   12.300876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261381    0.825380   12.288875    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.227373    3.276820   12.294111    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808243    0.792553   12.301683    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212090    1.643456   14.610911    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632297    4.112647   14.633449    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695161    1.649763   14.629935    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113485    4.129121   14.629046    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.501015    4.903706   16.947790    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119039    2.485520   16.971589    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712403    4.941784   16.956088    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.291607    2.470132   17.074541    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209130    4.897891   10.020052    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.636297    7.374487    9.908785    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708852    4.901625   10.016750    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117685    7.372271   10.012027    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524727    8.188881   12.303463    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.101472    5.759367   12.316780    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054609    8.185819   12.308421    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635363    5.748346   12.305440    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057316    6.567274   14.608343    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461214    8.986537   14.626320    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524177    6.544176   14.615391    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964050    9.006709   14.616338    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720791    0.000915   16.962667    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.951013    7.350711   17.052945    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.827752    0.001550   17.063902    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.088012    7.352064   16.931546    ( 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 17:22:39  -186.104494  -2.50
iter:   2 17:25:41  -186.120998  -2.54  -2.30
iter:   3 17:28:44  -186.305398c -2.97  -2.39
iter:   4 17:31:48  -185.201406  -3.63  -2.30
iter:   5 17:34:51  -185.192884  -4.45  -3.06
iter:   6 17:37:55  -185.186592c -4.46  -3.13
iter:   7 17:40:59  -185.183043c -4.93  -3.28
iter:   8 17:44:03  -185.182271c -5.12  -3.41
iter:   9 17:47:07  -185.182244c -5.62  -3.51
iter:  10 17:50:11  -185.183415c -5.44  -3.57
iter:  11 17:53:16  -185.182906c -5.59  -3.47
iter:  12 17:56:09  -185.181674c -5.94  -3.65
iter:  13 17:58:52  -185.181119c -6.22  -3.89
iter:  14 18:01:30  -185.181155c -6.59  -3.94
iter:  15 18:04:23  -185.181106c -6.77  -4.02c
iter:  16 18:07:18  -185.180818c -6.58  -4.09c
iter:  17 18:10:15  -185.181174c -6.62  -4.02c
iter:  18 18:13:10  -185.180919c -6.89  -4.11c
iter:  19 18:16:04  -185.180807c -7.15  -4.30c
iter:  20 18:18:20  -185.180862c -7.11  -4.35c
iter:  21 18:20:26  -185.180869c -7.33  -4.46c
iter:  22 18:22:31  -185.180809c -7.63c -4.54c

Converged after 22 iterations.

Dipole moment: (-34.077744, -3.011931, -0.046621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.422944
Potential:      +63.712278
External:        +0.000000
XC:             +93.593982
Entropy (-ST):   -3.471770
Local:           -4.328240
--------------------------
Free energy:   -186.916694
Extrapolated:  -185.180809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45502    1.43950
  0   476     -0.44416    1.39466
  0   477     -0.42908    1.32917
  0   478     -0.39170    1.15378

  1   475     -0.38373    1.11467
  1   476     -0.37097    1.05130
  1   477     -0.36443    1.01864
  1   478     -0.34497    0.92153


Fermi level: -0.36070

No gap

Forces in eV/Ang:
  0 Pd    0.01386    0.00167   -0.04540
  1 Pd    0.01898   -0.01000   -0.00397
  2 Pd   -0.00108    0.00735   -0.02593
  3 Pd   -0.00459    0.00665   -0.01005
  4 Au    0.00084   -0.00136   -0.00421
  5 Pd   -0.02394    0.03667   -0.00482
  6 Au    0.00582   -0.01857   -0.01159
  7 Au   -0.00230    0.01057   -0.00981
  8 Au   -0.02601    0.01005    0.05323
  9 Pd    0.00693   -0.01359    0.02744
 10 Au    0.02180    0.01848    0.03195
 11 Pd   -0.04738   -0.01920    0.05111
 12 Pd   -0.01928   -0.02961    0.03867
 13 Pd   -0.00420   -0.00741    0.00075
 14 Au   -0.01365   -0.02312    0.04342
 15 Pd    0.00674   -0.00477    0.01801
 16 Pd    0.00764   -0.01119   -0.02023
 17 Au    0.01509   -0.00144   -0.08845
 18 Pd   -0.01320   -0.00136   -0.00970
 19 Pd   -0.00757    0.00568   -0.04588
 20 Pd   -0.02236    0.03360   -0.03569
 21 Pd   -0.06113    0.00512    0.03640
 22 Pd   -0.00514    0.01490    0.02035
 23 Pd    0.00849   -0.01208   -0.03220
 24 Pd   -0.00090    0.01641    0.02569
 25 Pd   -0.00482    0.01274   -0.00560
 26 Pd   -0.02477    0.01307   -0.04412
 27 Pd   -0.00591    0.03592    0.01442
 28 Pd    0.01021    0.01738    0.00877
 29 Pd   -0.02018    0.01682    0.00190
 30 Au   -0.04055    0.00749    0.04021
 31 Pd   -0.01529    0.01904    0.00823
 32 Pd   -0.00924   -0.00201   -0.03932
 33 Pd   -0.01118    0.00797   -0.00484
 34 Pd    0.00525   -0.00370   -0.05012
 35 Pd    0.00530    0.00143   -0.02828
 36 Pd    0.00581   -0.03405    0.01289
 37 Pd    0.01492   -0.00825    0.04809
 38 Pd   -0.00863   -0.03896    0.04916
 39 Pd    0.00421    0.02519    0.03441
 40 Pd    0.01027   -0.01582    0.07841
 41 Au    0.00490   -0.04608   -0.00349
 42 Pd   -0.00910   -0.01002    0.03951
 43 Pd    0.03807   -0.02026   -0.00629
 44 Pd    0.01695   -0.00505    0.00254
 45 Pd   -0.01043   -0.02235   -0.00770
 46 Pd    0.00229   -0.03456    0.01071
 47 Au    0.00469   -0.01761    0.05051
 48 Pd    0.01114    0.00877   -0.04227
 49 Au    0.00422   -0.00386   -0.08925
 50 Pd   -0.00282    0.01109   -0.03975
 51 Pd   -0.00037   -0.00129   -0.06268
 52 Pd    0.02869    0.01406    0.00053
 53 Pd    0.06133   -0.01694    0.00447
 54 Pd   -0.00055    0.03946   -0.00968
 55 Pd    0.00274   -0.02335   -0.02230
 56 Pd    0.01748    0.00786   -0.04181
 57 Pd   -0.00039    0.03248   -0.00676
 58 Pd    0.01634   -0.00910   -0.00239
 59 Au    0.02666    0.01610    0.00526
 60 Pd   -0.00333    0.00200    0.00888
 61 Au   -0.00306    0.00419    0.05260
 62 Au    0.00542    0.00292    0.03777
 63 Pd    0.01717    0.01059    0.00359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689852    0.009309    9.961873    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108805    2.458421    9.948866    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541404    0.002670    9.970349    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962108    2.440414    9.957301    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.397761    3.285101   12.292473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975202    0.782377   12.291064    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.530631    3.303442   12.281718    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102797    0.792815   12.287221    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530750    1.637169   14.666919    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963091    4.134268   14.661442    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394273    1.629586   14.655895    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799082    4.122447   14.638085    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227303    4.944928   16.961912    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800066    2.468208   16.972010    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.390690    4.894791   17.076264    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953834    2.467494   16.995629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528552    4.924404    9.975510    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.956087    7.374514    9.869895    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387513    4.918225    9.988187    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804725    7.369301    9.999865    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230547    8.171305   12.307392    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811596    5.750738   12.318520    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372145    8.172678   12.280713    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956258    5.774903   12.309427    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392097    6.540561   14.625354    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814910    8.983881   14.643788    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.213724    6.563772   14.604785    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633430    8.976029   14.624855    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361846   -0.031267   16.967286    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643194    7.346307   16.922489    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.543147   -0.022701   17.100792    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.814149    7.355376   16.939959    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400550    0.011248    9.992454    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808887    2.443454    9.970966    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.860230    0.013168    9.994067    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282595    2.466688    9.997121    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684422    3.288354   12.301870    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.262839    0.822985   12.291675    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226560    3.272633   12.299446    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.807928    0.794189   12.306427    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216143    1.641107   14.626955    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632379    4.105494   14.638886    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691315    1.651202   14.637666    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116919    4.127896   14.624461    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.499899    4.902917   16.949000    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116960    2.485039   16.973974    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711495    4.939546   16.958782    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.291847    2.469535   17.098989    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210620    4.897641   10.016689    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.637659    7.374329    9.881644    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708755    4.902705   10.012938    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116910    7.372621   10.003835    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530577    8.189771   12.297610    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107280    5.759563   12.315187    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051975    8.189264   12.299818    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636179    5.749612   12.296951    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057989    6.568095   14.597600    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464699    8.990688   14.629346    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529272    6.546575   14.617651    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.965856    9.006357   14.625378    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719710    0.000425   16.963240    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948554    7.349634   17.071736    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.826913    0.000609   17.082703    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.088424    7.351622   16.928715    ( 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 18:25:31  -186.012188  -2.62
iter:   2 18:27:36  -185.925502  -2.57  -2.32
iter:   3 18:29:41  -186.002043c -3.14  -2.47
iter:   4 18:31:46  -185.208709  -3.73  -2.37
iter:   5 18:33:51  -185.203599  -4.60  -3.07
iter:   6 18:36:16  -185.196931c -4.63  -3.17
iter:   7 18:38:22  -185.194570c -4.88  -3.31
iter:   8 18:40:27  -185.193876c -5.27  -3.47
iter:   9 18:42:31  -185.193827c -5.73  -3.56
iter:  10 18:44:34  -185.195684c -5.55  -3.62
iter:  11 18:47:26  -185.193913c -5.60  -3.44
iter:  12 18:50:31  -185.192892c -6.13  -3.84
iter:  13 18:53:36  -185.192978c -6.49  -3.96
iter:  14 18:56:42  -185.192840c -6.69  -4.02c
iter:  15 18:59:51  -185.192751c -6.75  -4.10c
iter:  16 19:02:51  -185.192487c -6.72  -4.16c
iter:  17 19:05:53  -185.192779c -6.93  -4.10c
iter:  18 19:08:55  -185.192503c -7.11  -4.22c
iter:  19 19:11:57  -185.192566c -7.21  -4.36c
iter:  20 19:15:00  -185.192523c -7.03  -4.45c
iter:  21 19:18:21  -185.192545c -7.62c -4.59c

Converged after 21 iterations.

Dipole moment: (-34.378949, -2.535726, -0.045891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -342.787201
Potential:      +68.979176
External:        +0.000000
XC:             +94.696288
Entropy (-ST):   -3.467285
Local:           -4.347166
--------------------------
Free energy:   -186.926187
Extrapolated:  -185.192545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45955    1.44233
  0   476     -0.44824    1.39572
  0   477     -0.43347    1.33166
  0   478     -0.39604    1.15629

  1   475     -0.38646    1.10923
  1   476     -0.37443    1.04948
  1   477     -0.36609    1.00783
  1   478     -0.34877    0.92135


Fermi level: -0.36453

No gap

Forces in eV/Ang:
  0 Pd    0.02171    0.00375    0.00144
  1 Pd    0.01232    0.00201    0.02028
  2 Pd    0.00375    0.00456   -0.01263
  3 Pd    0.00210    0.01027   -0.00253
  4 Au    0.01708    0.01135   -0.00224
  5 Pd    0.00004    0.01708   -0.00552
  6 Au    0.00476    0.01185    0.00211
  7 Au   -0.02392   -0.00833   -0.00706
  8 Au   -0.01376    0.01811    0.02577
  9 Pd   -0.01459   -0.00365   -0.00309
 10 Au    0.00915   -0.00072    0.01168
 11 Pd   -0.01108   -0.00457    0.03065
 12 Pd   -0.03000   -0.02510    0.00972
 13 Pd   -0.01304   -0.01686    0.02402
 14 Au   -0.01457    0.00096   -0.00791
 15 Pd    0.00376   -0.01206    0.01126
 16 Pd   -0.00016   -0.02021   -0.00725
 17 Au    0.01371    0.00326   -0.01046
 18 Pd    0.00381   -0.00438   -0.00556
 19 Pd   -0.01550   -0.00499   -0.03125
 20 Pd   -0.02492    0.02001   -0.01917
 21 Pd   -0.04302   -0.00181    0.01539
 22 Pd    0.01199    0.01826    0.02361
 23 Pd    0.00962   -0.02778    0.00629
 24 Pd   -0.00435    0.01120   -0.00619
 25 Pd   -0.01434    0.00009   -0.02918
 26 Pd   -0.01075    0.00070   -0.02132
 27 Pd    0.01280    0.01197   -0.01680
 28 Pd    0.01950    0.02683    0.00432
 29 Pd   -0.01822    0.01886   -0.01678
 30 Au   -0.03202    0.00424   -0.01957
 31 Pd   -0.00948    0.01614    0.00675
 32 Pd   -0.02021    0.00536   -0.00709
 33 Pd   -0.00422    0.01468    0.03661
 34 Pd    0.00164    0.00801   -0.00244
 35 Pd   -0.00205   -0.00767    0.01729
 36 Pd   -0.00574   -0.01347   -0.00931
 37 Pd    0.00085    0.00400    0.02460
 38 Pd   -0.00978   -0.02331    0.02948
 39 Pd    0.02092    0.01541   -0.00148
 40 Pd   -0.01089   -0.01507    0.04236
 41 Au   -0.00919    0.01860   -0.02169
 42 Pd    0.02071   -0.02668    0.01743
 43 Pd    0.03078   -0.00362    0.01697
 44 Pd    0.01909   -0.00738   -0.00504
 45 Pd   -0.00832   -0.01812   -0.00063
 46 Pd    0.01017   -0.02390   -0.02634
 47 Au    0.00468   -0.01624    0.00898
 48 Pd   -0.00566    0.00706   -0.01756
 49 Au   -0.00398    0.00040   -0.01792
 50 Pd    0.00849    0.00037   -0.02721
 51 Pd    0.01401   -0.00359   -0.04115
 52 Pd    0.00169    0.01983    0.00219
 53 Pd    0.04951   -0.01218   -0.01558
 54 Pd    0.01564    0.03777    0.00130
 55 Pd   -0.00564   -0.03949   -0.00750
 56 Pd    0.01478    0.00509   -0.00564
 57 Pd   -0.01842    0.01020   -0.03092
 58 Pd    0.00469   -0.02043   -0.02350
 59 Au    0.01945    0.00380   -0.02855
 60 Pd   -0.00165    0.00035    0.03173
 61 Au    0.00773   -0.00083    0.01476
 62 Au    0.00192   -0.00025    0.00337
 63 Pd    0.00125    0.00619   -0.00535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691799    0.009717    9.959796    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110225    2.458344    9.949555    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541875    0.003078    9.967543    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962327    2.441411    9.955901    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398880    3.285823   12.292453    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974439    0.785557   12.290822    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.531726    3.303361   12.281684    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.100763    0.792636   12.286409    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529537    1.638421   14.670618    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962507    4.133526   14.662162    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394341    1.630217   14.657487    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796913    4.122079   14.643022    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224447    4.942080   16.963528    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799341    2.466531   16.975225    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388823    4.894783   17.079225    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954021    2.465835   16.998248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528751    4.922624    9.973509    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957576    7.375021    9.864080    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387637    4.917988    9.987147    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803298    7.368925    9.995610    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228491    8.173610   12.302841    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806491    5.750484   12.320084    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372451    8.174565   12.281252    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957424    5.772752   12.307951    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390757    6.541894   14.627311    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814240    8.984787   14.641514    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212811    6.563467   14.601399    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633819    8.978793   14.624178    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363083   -0.028902   16.968219    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640933    7.347980   16.919731    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539630   -0.022171   17.102585    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812656    7.356637   16.940438    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398815    0.011690    9.990360    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808522    2.444856    9.973706    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.860690    0.013847    9.992335    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282547    2.466030    9.997876    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684300    3.286269   12.300924    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263217    0.823017   12.294211    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225216    3.269719   12.303233    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809949    0.796234   12.306818    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216032    1.638991   14.634906    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631354    4.106434   14.638457    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692833    1.648816   14.640987    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120350    4.127173   14.625344    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.501879    4.902149   16.948773    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115667    2.483052   16.974562    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712145    4.936657   16.956071    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.292173    2.467834   17.103782    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210196    4.898398   10.014599    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.637473    7.374391    9.875589    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709674    4.902991   10.009562    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118332    7.372348    9.998333    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531928    8.191836   12.296153    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113153    5.758474   12.312724    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052949    8.193400   12.297588    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635683    5.746101   12.294187    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059324    6.568393   14.595371    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464032    8.992464   14.627176    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531172    6.545526   14.616100    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.967478    9.006209   14.625447    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718910    0.000199   16.966569    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948894    7.349544   17.075736    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.827456    0.000094   17.085638    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.088746    7.352224   16.927394    ( 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 19:22:46  -185.327529  -3.39
iter:   2 19:25:29  -185.621296  -3.32  -2.78
iter:   3 19:28:19  -185.345759c -3.60  -2.53
iter:   4 19:31:12  -185.199484c -4.39  -2.72
iter:   5 19:34:07  -185.198037c -5.33  -3.46
iter:   6 19:37:00  -185.196824c -5.51  -3.57
iter:   7 19:39:51  -185.196780c -5.74  -3.71
iter:   8 19:41:55  -185.196465c -5.94  -3.85
iter:   9 19:43:57  -185.196199c -6.48  -3.98
iter:  10 19:46:00  -185.196656c -6.50  -4.02c
iter:  11 19:48:02  -185.196295c -6.56  -4.03c
iter:  12 19:50:08  -185.196118c -6.86  -4.19c
iter:  13 19:52:34  -185.196317c -7.06  -4.29c
iter:  14 19:54:37  -185.196229c -7.45c -4.36c

Converged after 14 iterations.

Dipole moment: (-34.178244, -2.574249, -0.046932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -344.534797
Potential:      +70.427295
External:        +0.000000
XC:             +94.971277
Entropy (-ST):   -3.466025
Local:           -4.326992
--------------------------
Free energy:   -186.929242
Extrapolated:  -185.196229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46207    1.44549
  0   476     -0.45015    1.39651
  0   477     -0.43590    1.33481
  0   478     -0.39883    1.16145

  1   475     -0.38800    1.10831
  1   476     -0.37657    1.05156
  1   477     -0.36724    1.00495
  1   478     -0.35047    0.92127


Fermi level: -0.36625

No gap

Forces in eV/Ang:
  0 Pd    0.00206    0.00112    0.01836
  1 Pd   -0.00130    0.00433    0.02395
  2 Pd    0.00735    0.00041    0.00998
  3 Pd    0.00656    0.00368    0.00718
  4 Au    0.00863    0.00210    0.01214
  5 Pd    0.00149   -0.00563    0.00453
  6 Au   -0.00557   -0.00099    0.00710
  7 Au    0.00605    0.00628    0.00157
  8 Au    0.00374    0.00183   -0.01089
  9 Pd   -0.00074   -0.00004   -0.00840
 10 Au    0.00098    0.00038   -0.00597
 11 Pd    0.00564    0.00507    0.00330
 12 Pd   -0.00526    0.00371   -0.00222
 13 Pd   -0.00961   -0.00234    0.02268
 14 Au   -0.00624    0.00707   -0.01598
 15 Pd    0.00034   -0.00612    0.00347
 16 Pd    0.00318   -0.00049    0.00588
 17 Au    0.00138    0.00290    0.02779
 18 Pd    0.00657    0.00189    0.00086
 19 Pd   -0.00388   -0.01086    0.00445
 20 Pd    0.01453   -0.01881    0.00902
 21 Pd    0.01380    0.00874   -0.00158
 22 Pd    0.00457   -0.01434    0.00271
 23 Pd    0.00357    0.00543    0.01046
 24 Pd    0.00609   -0.00322   -0.01455
 25 Pd    0.00989   -0.01824   -0.01455
 26 Pd    0.00536    0.01482   -0.00434
 27 Pd    0.00478   -0.02265   -0.02921
 28 Pd    0.00023   -0.01039    0.00196
 29 Pd   -0.00283    0.00386   -0.01787
 30 Au    0.00235   -0.01470   -0.02631
 31 Pd    0.01194   -0.00242   -0.00295
 32 Pd   -0.00891    0.00097    0.01639
 33 Pd    0.00658    0.00641    0.02852
 34 Pd    0.00165    0.00402    0.01838
 35 Pd   -0.00640    0.00058    0.02484
 36 Pd   -0.00298    0.02219    0.00833
 37 Pd   -0.01071    0.01018    0.01047
 38 Pd    0.00534    0.01290    0.01135
 39 Pd    0.00399   -0.00038   -0.00690
 40 Pd   -0.00278    0.00219   -0.00097
 41 Au    0.00693    0.00990   -0.01741
 42 Pd    0.00236    0.00803   -0.00648
 43 Pd   -0.01690    0.01041    0.00177
 44 Pd    0.00184    0.00929    0.00125
 45 Pd   -0.00739    0.00532    0.01319
 46 Pd   -0.00400    0.00766   -0.02113
 47 Au    0.00177    0.00602   -0.00371
 48 Pd    0.00170    0.00305    0.01403
 49 Au    0.00172   -0.00686    0.02907
 50 Pd   -0.00467    0.00320    0.00459
 51 Pd    0.00645    0.00041    0.00686
 52 Pd   -0.01256   -0.00820   -0.00084
 53 Pd   -0.01921    0.01377   -0.00971
 54 Pd   -0.00097   -0.02046    0.00373
 55 Pd    0.00673    0.00676   -0.00001
 56 Pd    0.00228    0.00705   -0.00697
 57 Pd   -0.01050   -0.02000   -0.01588
 58 Pd   -0.01576    0.00302   -0.01288
 59 Au   -0.00794   -0.00472   -0.01021
 60 Pd   -0.00839   -0.01094    0.02195
 61 Au   -0.00806    0.00052    0.00089
 62 Au    0.00010   -0.02132   -0.00544
 63 Pd   -0.00916   -0.00101   -0.00867

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.453    54.452   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    269.847   269.847   1.1% |
Hamiltonian:                                32.775     0.139   0.0% |
 Atomic:                                     5.359     3.613   0.0% |
  XC Correction:                             1.747     1.747   0.0% |
 Calculate atomic Hamiltonians:             21.247    21.247   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.949     5.949   0.0% |
LCAO initialization:                       273.894     0.410   0.0% |
 LCAO eigensolver:                          10.992     0.008   0.0% |
  Calculate projections:                     0.148     0.148   0.0% |
  DenseAtomicCorrection:                     0.117     0.117   0.0% |
  Distribute overlap matrix:                 0.038     0.038   0.0% |
  Orbital Layouts:                           1.703     1.703   0.0% |
  Potential matrix:                          8.853     8.853   0.0% |
  Sum over cells:                            0.124     0.124   0.0% |
 LCAO to grid:                             260.048   260.048   1.0% |
 Set positions (LCAO WFS):                   2.444     0.604   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.412     1.412   0.0% |
  ST tci:                                    0.349     0.349   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.841     0.841   0.0% |
Redistribute:                                0.098     0.098   0.0% |
SCF-cycle:                               24438.378  1416.417   5.6% |-|
 Davidson:                               20662.760  4145.681  16.5% |------|
  Apply H:                                1624.300  1588.408   6.3% |--|
   HMM T:                                   35.892    35.892   0.1% |
  Subspace diag:                          3272.566     0.059   0.0% |
   calc_h_matrix:                         2263.824   660.261   2.6% ||
    Apply H:                              1603.563  1564.879   6.2% |-|
     HMM T:                                 38.684    38.684   0.2% |
   diagonalize:                             81.313    81.313   0.3% |
   rotate_psi:                             927.370   927.370   3.7% ||
  calc. matrices:                         7180.092  3932.140  15.6% |-----|
   Apply H:                               3247.952  3174.282  12.6% |----|
    HMM T:                                  73.670    73.670   0.3% |
  diagonalize:                            2725.093  2725.093  10.8% |---|
  rotate_psi:                             1715.028  1715.028   6.8% |--|
 Density:                                 1502.507     0.011   0.0% |
  Atomic density matrices:                   4.155     4.155   0.0% |
  Mix:                                     599.767   599.767   2.4% ||
  Multipole moments:                         0.183     0.183   0.0% |
  Pseudo density:                          898.390   898.380   3.6% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              780.576     3.769   0.0% |
  Atomic:                                  165.088   124.427   0.5% |
   XC Correction:                           40.661    40.661   0.2% |
  Calculate atomic Hamiltonians:           467.724   467.724   1.9% ||
  Communicate:                               0.096     0.096   0.0% |
  Poisson:                                   1.810     1.810   0.0% |
  XC 3D grid:                              142.089   142.089   0.6% |
 Orthonormalize:                            76.119     0.004   0.0% |
  calc_s_matrix:                            13.496    13.496   0.1% |
  inverse-cholesky:                          1.028     1.028   0.0% |
  projections:                              41.582    41.582   0.2% |
  rotate_psi_s:                             20.009    20.009   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      91.407    91.407   0.4% |
-------------------------------------------------------------------
Total:                                             25161.694 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:55:12 2023
