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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 18:02:32 2023
Arch:   x86_64
Pid:    74053
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: 253.71 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     Au     Pd     Pd               
                 Pd     Pd    PPd    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Au     Au    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    PPd    AAu    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     Au                         
       Au     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 Au     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 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Au    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 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 Au    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 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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au    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 Pd    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 Pd     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 Pd    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 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 18:08:59  -240.614475
iter:   2 18:11:03  -223.062575  -1.30  -1.20
iter:   3 18:13:02  -211.486212  -1.41  -1.27
iter:   4 18:15:02  -233.449804  -0.73  -1.34
iter:   5 18:17:02  -197.101627  -1.19  -1.42
iter:   6 18:19:01  -190.970179  -1.87  -1.77
iter:   7 18:21:02  -189.348462  -2.32  -1.79
iter:   8 18:23:09  -186.881368  -2.12  -1.87
iter:   9 18:25:12  -186.150398  -2.44  -1.98
iter:  10 18:27:20  -185.963739  -2.71  -2.07
iter:  11 18:29:28  -185.924755c -3.15  -2.17
iter:  12 18:31:35  -186.026785c -3.19  -2.23
iter:  13 18:33:45  -185.702028c -3.16  -2.26
iter:  14 18:35:54  -185.545462  -3.25  -2.38
iter:  15 18:38:03  -185.428163c -3.56  -2.54
iter:  16 18:40:11  -185.366718c -3.88  -2.61
iter:  17 18:42:20  -185.370669c -4.07  -2.75
iter:  18 18:44:15  -185.354285c -4.21  -2.80
iter:  19 18:46:05  -185.336005c -4.39  -2.87
iter:  20 18:47:54  -185.325075c -4.41  -2.97
iter:  21 18:49:46  -185.323499c -4.93  -3.07
iter:  22 18:51:37  -185.318601c -4.83  -3.11
iter:  23 18:53:57  -185.318457c -4.90  -3.18
iter:  24 18:56:24  -185.323331c -5.03  -3.22
iter:  25 18:58:50  -185.315514c -5.45  -3.17
iter:  26 19:01:17  -185.315503c -5.68  -3.29
iter:  27 19:03:44  -185.316159c -5.22  -3.34
iter:  28 19:06:09  -185.314614c -5.51  -3.44
iter:  29 19:08:34  -185.314537c -5.95  -3.55
iter:  30 19:10:59  -185.315551c -6.00  -3.63
iter:  31 19:13:25  -185.314533c -6.11  -3.55
iter:  32 19:15:42  -185.314371c -6.31  -3.69
iter:  33 19:17:53  -185.314373c -6.29  -3.84
iter:  34 19:20:03  -185.314156c -6.57  -3.90
iter:  35 19:22:13  -185.314120c -6.63  -3.96
iter:  36 19:24:24  -185.314147c -6.46  -4.03c
iter:  37 19:26:53  -185.313959c -6.69  -3.97
iter:  38 19:29:30  -185.313793c -7.05  -4.06c
iter:  39 19:32:06  -185.313753c -7.55c -4.20c

Converged after 39 iterations.

Dipole moment: (-29.884911, 1.081758, 0.006295) |e|*Ang

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

Kinetic:       -319.134587
Potential:      +45.282594
External:        +0.000000
XC:             +94.732252
Entropy (-ST):   -3.572400
Local:           -4.407812
--------------------------
Free energy:   -187.099953
Extrapolated:  -185.313753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44745    1.45527
  0   478     -0.43617    1.40946
  0   479     -0.42226    1.34995
  0   480     -0.40308    1.26315

  1   477     -0.38032    1.15445
  1   478     -0.36740    1.09086
  1   479     -0.34930    1.00057
  1   480     -0.33123    0.91048


Fermi level: -0.34918

No gap

Forces in eV/Ang:
  0 Pd    0.21565    0.12870    0.08319
  1 Pd   -0.12805   -0.00640    0.09574
  2 Pd   -0.08775   -0.11959    0.09751
  3 Au   -0.32038   -0.06713   -0.62789
  4 Au   -0.36354    0.26897    0.05683
  5 Pd   -0.20861   -0.25810   -0.08070
  6 Pd   -0.30842    0.05547    0.19972
  7 Pd   -0.04192    0.00065    0.08675
  8 Pd   -0.28031    0.16455   -0.06282
  9 Pd   -0.36934    0.18682    0.08650
 10 Au   -0.19495   -0.23792   -0.02139
 11 Au    0.11947    0.52919    0.19115
 12 Pd    0.15774    0.16191    0.04113
 13 Au    0.02885    0.09477    0.80635
 14 Pd   -0.08873    0.07153    0.08757
 15 Pd   -0.25506    0.06236    0.06627
 16 Pd   -0.15777    0.01441    0.05139
 17 Au    0.10244   -0.17269   -0.43655
 18 Pd    0.04243    0.21822   -0.12299
 19 Pd    0.11908   -0.00096    0.08968
 20 Pd   -0.07975   -0.05177   -0.10935
 21 Pd    0.02978    0.41923   -0.08212
 22 Pd    0.15831    0.03907    0.21887
 23 Pd   -0.09410    0.07652    0.23150
 24 Pd    0.00883    0.06379   -0.23077
 25 Pd   -0.02728   -0.03721   -0.23110
 26 Pd    0.02259    0.02765   -0.04577
 27 Au   -0.10774   -0.20105    0.01710
 28 Pd   -0.10251   -0.16883    0.19677
 29 Pd    0.00027   -0.09400    0.01204
 30 Pd    0.02094    0.03390    0.05635
 31 Pd    0.18338   -0.09977   -0.03122
 32 Pd   -0.14038   -0.25937    0.01821
 33 Au    0.10254    0.02107   -0.84136
 34 Au    0.00444   -0.02001   -0.47403
 35 Pd    0.28098    0.06671   -0.06408
 36 Pd    0.16685   -0.00682    0.05837
 37 Pd    0.23706   -0.05607    0.22441
 38 Au    0.53667    0.05754    0.01674
 39 Pd    0.01417   -0.44417    0.20302
 40 Pd    0.36218   -0.17346   -0.21769
 41 Pd    0.29380    0.06352    0.08125
 42 Pd    0.05541    0.14294   -0.21328
 43 Pd   -0.00034    0.00340   -0.04245
 44 Pd   -0.06742   -0.10728   -0.10042
 45 Pd    0.05941    0.10320   -0.10767
 46 Pd    0.00337    0.00807   -0.11919
 47 Pd    0.16062    0.23144   -0.01776
 48 Pd    0.08059    0.22692   -0.05224
 49 Pd    0.00642    0.01771    0.14331
 50 Pd    0.03846    0.00167    0.11357
 51 Pd   -0.18509   -0.12560    0.07373
 52 Pd   -0.11227   -0.06359    0.35050
 53 Pd   -0.03736   -0.02225    0.07768
 54 Pd    0.03259   -0.07850   -0.09788
 55 Pd    0.10633    0.14588    0.01729
 56 Pd    0.08677   -0.16629   -0.07498
 57 Pd    0.10885   -0.23297   -0.20962
 58 Pd   -0.12177   -0.11363   -0.21571
 59 Pd   -0.00634   -0.00278   -0.51815
 60 Au    0.31037    0.17575    0.45891
 61 Au   -0.00525   -0.34881    0.45428
 62 Au   -0.19362   -0.01392    0.49537
 63 Pd   -0.18438   -0.13301   -0.05376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723837    0.012870   10.008319    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108231    2.456732   10.009574    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531026   -0.011959   10.009751    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.926527    2.450659    9.937211    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.340976    3.303393   12.322515    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937704    0.793314   12.308762    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.508958    3.282043   12.336804    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116845    0.819189   12.325508    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.511770    1.654703   14.627384    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921631    4.114302   14.642315    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.357834    1.614456   14.631527    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.808041    4.148539   14.652780    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230632    4.930935   16.954611    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.798979    2.466849   17.031133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368456    4.921897   16.959255    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933059    2.463608   16.957125    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524024    4.916185   10.005139    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.968809    7.354847    9.956345    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381573    4.936567    9.987701    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808001    7.372021   10.008968    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206883    8.186063   12.305898    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799072    5.775791   12.308620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393160    8.195147   12.338719    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949155    5.741520   12.339983    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378213    6.559371   14.610588    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793366    9.006643   14.610555    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.217117    6.555757   14.629088    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622849    8.990259   14.635376    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367079   -0.016883   16.970175    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633649    7.362717   16.951702    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541895    0.003390   16.956133    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.814432    7.362139   16.947376    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.363291   -0.025937   10.001821    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.806348    2.459480    9.915864    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.865187   -0.002001    9.952597    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311605    2.464043    9.993592    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.718956    3.275814   12.322670    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307213    0.813517   12.339273    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.268525    3.282250   12.318507    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797511    0.774707   12.337135    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.251076    1.620902   14.611896    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.663003    4.101972   14.641790    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707813    1.652542   14.612337    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121003    4.095960   14.629421    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533059    4.904016   16.940456    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126977    2.467692   16.939730    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702609    4.915551   16.938579    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299569    2.480516   16.948721    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222918    4.937436    9.994776    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634265    7.373887   10.014331    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706118    4.914911   10.011357    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102527    7.359556   10.007373    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528573    8.184881   12.351882    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117301    5.731644   12.324601    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055646    8.183391   12.307045    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644256    5.748457   12.318562    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061064    6.536364   14.626167    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482036    8.987067   14.612703    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527623    6.541629   14.612094    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957931    9.010086   14.581850    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.733309    0.017575   16.996389    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958040    7.337235   16.995925    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845381   -0.001392   17.000034    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102598    7.358816   16.945122    ( 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 19:35:47  -198.839557  -1.30
iter:   2 19:38:19  -193.284834  -1.54  -1.78
iter:   3 19:40:52  -196.745726  -1.92  -1.92
iter:   4 19:43:26  -186.895410  -2.42  -1.82
iter:   5 19:46:10  -186.133860  -2.96  -2.28
iter:   6 19:48:42  -185.872235  -3.13  -2.44
iter:   7 19:51:02  -185.781692c -3.30  -2.61
iter:   8 19:53:37  -185.753464c -3.71  -2.73
iter:   9 19:56:05  -185.743118c -3.91  -2.83
iter:  10 19:58:25  -185.744666c -4.47  -2.93
iter:  11 20:00:43  -185.735814c -4.76  -2.95
iter:  12 20:03:00  -185.726772c -4.82  -3.01
iter:  13 20:05:18  -185.724196c -4.80  -3.12
iter:  14 20:07:38  -185.723210c -4.89  -3.21
iter:  15 20:09:48  -185.722648c -5.22  -3.28
iter:  16 20:11:41  -185.727600c -5.28  -3.32
iter:  17 20:13:34  -185.723989c -5.33  -3.24
iter:  18 20:15:27  -185.721589c -5.46  -3.35
iter:  19 20:17:21  -185.721118c -5.49  -3.49
iter:  20 20:19:17  -185.720785c -5.86  -3.60
iter:  21 20:21:10  -185.720445c -6.04  -3.66
iter:  22 20:23:03  -185.721754c -5.70  -3.71
iter:  23 20:24:57  -185.721138c -5.83  -3.60
iter:  24 20:26:52  -185.720228c -6.15  -3.71
iter:  25 20:28:46  -185.720231c -6.50  -3.89
iter:  26 20:30:39  -185.720288c -6.78  -3.95
iter:  27 20:32:32  -185.720241c -6.78  -3.99
iter:  28 20:34:25  -185.720439c -6.71  -4.04c
iter:  29 20:36:19  -185.720559c -6.74  -4.03c
iter:  30 20:38:13  -185.720348c -7.01  -4.01c
iter:  31 20:40:07  -185.720397c -7.41c -4.17c

Converged after 31 iterations.

Dipole moment: (-35.326079, 0.216327, 0.006195) |e|*Ang

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

Kinetic:       -332.597555
Potential:      +55.951060
External:        +0.000000
XC:             +97.069778
Entropy (-ST):   -3.578831
Local:           -4.354264
--------------------------
Free energy:   -187.509813
Extrapolated:  -185.720397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44940    1.43247
  0   478     -0.44097    1.39757
  0   479     -0.42901    1.34605
  0   480     -0.40609    1.24149

  1   477     -0.38563    1.14309
  1   478     -0.37510    1.09118
  1   479     -0.35499    0.99088
  1   480     -0.34212    0.92664


Fermi level: -0.35682

No gap

Forces in eV/Ang:
  0 Pd    0.07142    0.00990    0.10415
  1 Pd   -0.04947   -0.00155    0.07430
  2 Pd   -0.06998   -0.07054    0.03375
  3 Au   -0.06338   -0.00629   -0.25030
  4 Au    0.07200   -0.03925   -0.12891
  5 Pd   -0.09875   -0.01825   -0.09523
  6 Pd   -0.08334   -0.01839   -0.02735
  7 Pd    0.01874   -0.00792    0.01879
  8 Pd   -0.09677    0.00190   -0.02762
  9 Pd   -0.06701    0.02411    0.08894
 10 Au    0.07615    0.10744    0.13454
 11 Au    0.00639   -0.13031    0.04932
 12 Pd    0.10593    0.07513    0.07158
 13 Au   -0.02932    0.05626    0.25146
 14 Pd   -0.02594   -0.01663    0.04422
 15 Pd   -0.07471    0.00884   -0.01252
 16 Pd   -0.07224   -0.00902    0.10653
 17 Au    0.00126    0.02907   -0.11222
 18 Pd    0.02735    0.00473   -0.02001
 19 Pd    0.03787    0.04931    0.00503
 20 Pd    0.01947   -0.00277   -0.02808
 21 Pd    0.04723    0.04196   -0.06816
 22 Pd   -0.01855    0.01208   -0.11876
 23 Pd   -0.07663    0.13630   -0.02675
 24 Pd   -0.10385    0.11425    0.02029
 25 Pd   -0.04503    0.03825    0.02039
 26 Pd    0.10032    0.06046   -0.05624
 27 Au   -0.03117   -0.09838    0.01235
 28 Pd   -0.05897   -0.06558    0.05846
 29 Pd    0.01470   -0.05876    0.00121
 30 Pd    0.04183    0.01475   -0.03098
 31 Pd    0.06641   -0.02521   -0.09245
 32 Pd   -0.05719   -0.06203    0.02346
 33 Au   -0.02161    0.04694   -0.21583
 34 Au    0.05452   -0.05337   -0.14761
 35 Pd    0.11758    0.01554   -0.01744
 36 Pd    0.12437    0.04257    0.01451
 37 Pd    0.08398   -0.06564   -0.15832
 38 Au   -0.12404    0.00701   -0.09942
 39 Pd    0.01581    0.03500   -0.12116
 40 Pd   -0.01451    0.02156    0.12131
 41 Pd    0.11879    0.05630    0.02271
 42 Pd    0.05356    0.00885    0.03352
 43 Pd   -0.05071    0.04147    0.00784
 44 Pd   -0.10070   -0.03541   -0.04402
 45 Pd    0.00786    0.08896   -0.07497
 46 Pd    0.04175    0.01687   -0.04284
 47 Pd    0.06011    0.07278   -0.05334
 48 Pd    0.04926    0.08744    0.01302
 49 Pd   -0.01017   -0.00472    0.06831
 50 Pd    0.00419   -0.00197    0.10301
 51 Pd   -0.02100   -0.05708    0.09166
 52 Pd    0.04874   -0.08170   -0.16834
 53 Pd   -0.03822   -0.01122    0.00962
 54 Pd   -0.04541   -0.09025    0.00651
 55 Pd    0.06556    0.08581    0.03834
 56 Pd    0.02525   -0.05732   -0.05452
 57 Pd    0.00204   -0.11743    0.12131
 58 Pd   -0.03066   -0.01478    0.06632
 59 Pd    0.04756   -0.06298    0.16280
 60 Au   -0.01327   -0.01013    0.10591
 61 Au   -0.01692    0.02508    0.09968
 62 Au    0.04582   -0.06276    0.14943
 63 Pd   -0.07076   -0.08458   -0.08768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.735349    0.015963   10.021600    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100581    2.456456   10.019601    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521620   -0.021913   10.015125    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.914355    2.448915    9.898804    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.343774    3.302941   12.308500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.923145    0.787295   12.296549    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.494664    3.280762   12.336676    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118372    0.818285   12.328991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.496352    1.657417   14.623244    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.908298    4.119918   14.653891    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.363667    1.623248   14.646729    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810590    4.141524   14.661370    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245249    4.942061   16.963495    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796033    2.474779   17.072379    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364117    4.921062   16.965686    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.920569    2.465574   16.956684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.513296    4.915362   10.018212    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970507    7.355584    9.936775    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385373    4.940421    9.983527    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814177    7.377696   10.010908    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207922    8.184958   12.301000    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804975    5.786990   12.299509    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393419    8.197134   12.328332    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938885    5.758410   12.340406    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366361    6.573523   14.609431    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787756    9.010492   14.609404    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229037    6.563154   14.621904    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.617617    8.975857   14.637060    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358719   -0.027012   16.979905    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635350    7.354511   16.952025    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547039    0.005606   16.953412    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824876    7.357717   16.936233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354563   -0.037028   10.004804    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805409    2.465217    9.878200    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.871546   -0.008463    9.928375    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.329435    2.466847    9.990608    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.735839    3.280624   12.325229    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.320499    0.805092   12.324405    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.262347    3.283932   12.307287    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799550    0.772011   12.326231    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.254893    1.620760   14.622595    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.681166    4.109432   14.645643    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714834    1.655730   14.612972    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115145    4.100797   14.629682    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520415    4.898303   16.933853    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128785    2.479524   16.929446    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707479    4.917621   16.931827    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308942    2.492425   16.942297    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229824    4.950967    9.995487    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633189    7.373611   10.024387    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707185    4.914710   10.024966    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097296    7.351064   10.019070    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532496    8.174489   12.337769    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112324    5.730011   12.326889    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050899    8.171785   12.306312    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653434    5.760571   12.323248    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065294    6.527228   14.618738    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.483921    8.969982   14.623525    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522239    6.538201   14.616477    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963323    9.002776   14.592783    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.736483    0.019070   17.015569    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.956008    7.334841   17.014317    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.847733   -0.008846   17.024790    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.091637    7.347037   16.934188    ( 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 20:42:46  -189.324673  -1.95
iter:   2 20:44:51  -187.800816  -2.13  -2.08
iter:   3 20:47:05  -189.212843  -2.48  -2.19
iter:   4 20:49:19  -185.960706  -2.99  -2.06
iter:   5 20:51:41  -185.832345  -3.81  -2.67
iter:   6 20:54:19  -185.802322c -3.90  -2.88
iter:   7 20:56:57  -185.793727c -4.36  -3.01
iter:   8 20:59:35  -185.788030c -4.40  -3.10
iter:   9 21:02:13  -185.788028c -4.77  -3.22
iter:  10 21:04:51  -185.789638c -5.05  -3.28
iter:  11 21:07:28  -185.785714c -5.35  -3.28
iter:  12 21:10:04  -185.783933c -5.38  -3.38
iter:  13 21:12:42  -185.783383c -5.46  -3.51
iter:  14 21:15:15  -185.783293c -5.83  -3.59
iter:  15 21:17:54  -185.783159c -6.06  -3.64
iter:  16 21:20:33  -185.784354c -5.91  -3.68
iter:  17 21:23:10  -185.783542c -5.90  -3.58
iter:  18 21:25:46  -185.782907c -6.10  -3.72
iter:  19 21:28:19  -185.782728c -6.25  -3.88
iter:  20 21:30:44  -185.782754c -6.53  -3.99
iter:  21 21:33:09  -185.782661c -6.69  -4.04c
iter:  22 21:35:37  -185.782810c -6.53  -4.11c
iter:  23 21:38:00  -185.782751c -6.54  -4.02c
iter:  24 21:40:25  -185.782654c -7.02  -4.17c
iter:  25 21:42:45  -185.782643c -7.37  -4.30c
iter:  26 21:45:02  -185.782688c -7.47c -4.34c

Converged after 26 iterations.

Dipole moment: (-36.075085, 1.409829, 0.005376) |e|*Ang

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

Kinetic:       -335.076682
Potential:      +57.887447
External:        +0.000000
XC:             +97.658961
Entropy (-ST):   -3.577891
Local:           -4.463469
--------------------------
Free energy:   -187.571633
Extrapolated:  -185.782688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45208    1.42595
  0   478     -0.44329    1.38931
  0   479     -0.43127    1.33718
  0   480     -0.40911    1.23559

  1   477     -0.38816    1.13453
  1   478     -0.37799    1.08430
  1   479     -0.35675    0.97831
  1   480     -0.34529    0.92115


Fermi level: -0.36109

No gap

Forces in eV/Ang:
  0 Pd    0.00829   -0.02446   -0.00277
  1 Pd    0.01887   -0.01338   -0.00192
  2 Pd   -0.02485   -0.00239   -0.04159
  3 Au    0.00383    0.00184   -0.10289
  4 Au   -0.01594   -0.04888   -0.07545
  5 Pd    0.03892    0.09134    0.01116
  6 Pd    0.14123   -0.01299   -0.04959
  7 Pd    0.02112   -0.02378    0.02795
  8 Pd    0.07721   -0.04954   -0.02820
  9 Pd    0.07082   -0.02593   -0.04911
 10 Au    0.02740    0.00525    0.02561
 11 Au    0.00723   -0.04394    0.01412
 12 Pd    0.02717    0.00173    0.02699
 13 Au    0.00211   -0.00164    0.12823
 14 Pd    0.00119   -0.01108    0.01515
 15 Pd   -0.00349   -0.01733    0.00473
 16 Pd    0.00619   -0.00932    0.06575
 17 Au    0.00625    0.01337   -0.08954
 18 Pd   -0.00842   -0.02882    0.00028
 19 Pd   -0.02004    0.02349   -0.06899
 20 Pd   -0.00653    0.02961    0.04656
 21 Pd   -0.01143   -0.07681    0.04163
 22 Pd   -0.03824   -0.00765   -0.08815
 23 Pd    0.01274   -0.00629   -0.05619
 24 Pd   -0.01274   -0.01420    0.04203
 25 Pd   -0.03672    0.02769    0.05352
 26 Pd   -0.02879   -0.06876   -0.04283
 27 Au    0.06175    0.11451   -0.02151
 28 Pd   -0.00328   -0.00229    0.01608
 29 Pd    0.02255   -0.01898    0.02781
 30 Pd    0.00537    0.01121   -0.02838
 31 Pd    0.00017    0.00463   -0.07641
 32 Pd    0.00189    0.02300    0.00703
 33 Au   -0.00217   -0.00358   -0.09534
 34 Au    0.00319    0.01564   -0.07774
 35 Pd   -0.01643    0.00733   -0.00666
 36 Pd   -0.08362    0.00549    0.03768
 37 Pd   -0.05869    0.00444   -0.05716
 38 Au   -0.05249   -0.02578   -0.03542
 39 Pd    0.01248    0.05561   -0.08073
 40 Pd   -0.04087    0.00225    0.08743
 41 Pd   -0.07121   -0.01063   -0.07508
 42 Pd   -0.05202   -0.05605    0.04420
 43 Pd    0.00622    0.02411   -0.02205
 44 Pd   -0.04244    0.02768    0.04460
 45 Pd   -0.02151    0.00764    0.00366
 46 Pd    0.02650    0.01909    0.05215
 47 Pd   -0.00868   -0.00752   -0.01958
 48 Pd    0.03336    0.00482    0.00425
 49 Pd   -0.00078   -0.01205   -0.02640
 50 Pd   -0.02524   -0.00147    0.03143
 51 Pd    0.02091   -0.01080    0.02043
 52 Pd    0.02846    0.03501   -0.11669
 53 Pd    0.02064    0.00526    0.03298
 54 Pd    0.01798    0.04404    0.07526
 55 Pd   -0.02313   -0.06092    0.03750
 56 Pd    0.00842    0.01878   -0.01911
 57 Pd   -0.00142    0.03879    0.05882
 58 Pd    0.01414    0.03174    0.07207
 59 Pd   -0.01888    0.01598    0.16087
 60 Au   -0.01872   -0.01121    0.04646
 61 Au   -0.01197    0.02681    0.06064
 62 Au    0.01303    0.00484    0.06522
 63 Pd   -0.00835   -0.03006   -0.00952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.740021    0.014461   10.024941    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100307    2.454841   10.022271    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516092   -0.025148   10.012125    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.910486    2.448424    9.875020    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.341243    3.298321   12.296629    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.923104    0.795160   12.294439    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.505930    3.279180   12.331786    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120993    0.815357   12.333382    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.500168    1.653109   14.618754    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.911562    4.119108   14.651549    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367483    1.625121   14.653370    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.812518    4.136837   14.665877    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.252620    4.945681   16.968953    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795647    2.476952   17.100453    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362818    4.919873   16.969363    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.916044    2.464341   16.957371    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.510692    4.914153   10.029166    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.972044    7.356614    9.919981    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385534    4.938964    9.982032    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813913    7.381786   10.003902    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207128    8.187846   12.304637    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805272    5.782705   12.301636    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389756    8.196915   12.316560    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937390    5.762230   12.335028    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361975    6.575707   14.613017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782067    9.014460   14.614298    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228842    6.557300   14.615054    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622905    8.984478   14.635104    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355848   -0.030472   16.984942    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638341    7.349928   16.955314    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549022    0.007569   16.949723    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.828231    7.356744   16.924630    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352040   -0.038208   10.006423    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805327    2.466331    9.854626    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873522   -0.008384    9.911610    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.333137    2.468645    9.988852    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.731219    3.282427   12.330383    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.318085    0.803265   12.315055    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.256927    3.281648   12.300511    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801535    0.775922   12.315111    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.252620    1.620302   14.634368    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.678774    4.110343   14.638391    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710898    1.650717   14.617322    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114382    4.104765   14.627074    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.512155    4.899598   16.936875    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127025    2.483763   16.926862    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711727    4.920341   16.935597    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310933    2.495461   16.938390    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235665    4.955795    9.995944    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632855    7.372241   10.024468    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704733    4.914498   10.032397    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097638    7.347215   10.024614    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536276    8.175613   12.322333    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113277    5.730114   12.331515    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051880    8.173575   12.314302    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653523    5.757254   12.328754    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067652    6.526421   14.614409    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484658    8.969196   14.632108    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522021    6.540506   14.624927    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962504    9.002749   14.611789    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.736364    0.018858   17.027455    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.954117    7.335925   17.027599    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.849048   -0.010219   17.040349    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.087218    7.340146   16.930152    ( 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 21:48:29  -186.093271  -2.73
iter:   2 21:50:53  -186.290555  -3.03  -2.58
iter:   3 21:53:21  -186.179751c -3.34  -2.52
iter:   4 21:55:50  -185.821640c -3.99  -2.53
iter:   5 21:58:21  -185.815727c -4.74  -3.17
iter:   6 22:00:47  -185.813321c -4.88  -3.29
iter:   7 22:02:51  -185.811895c -5.14  -3.41
iter:   8 22:04:55  -185.811355c -5.36  -3.53
iter:   9 22:06:59  -185.811583c -5.76  -3.62
iter:  10 22:09:03  -185.813748c -5.66  -3.66
iter:  11 22:11:08  -185.810817c -5.71  -3.51
iter:  12 22:13:12  -185.810818c -6.15  -3.80
iter:  13 22:15:16  -185.810607c -6.29  -3.91
iter:  14 22:17:20  -185.810517c -6.62  -3.97
iter:  15 22:19:22  -185.810585c -6.65  -4.05c
iter:  16 22:21:21  -185.810785c -6.53  -4.08c
iter:  17 22:23:17  -185.810418c -6.71  -3.95
iter:  18 22:25:20  -185.810455c -6.76  -4.27c
iter:  19 22:27:25  -185.810401c -7.29  -4.42c
iter:  20 22:29:30  -185.810386c -7.41c -4.47c

Converged after 20 iterations.

Dipole moment: (-35.400481, 2.255117, 0.006033) |e|*Ang

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

Kinetic:       -338.153866
Potential:      +60.390044
External:        +0.000000
XC:             +98.243983
Entropy (-ST):   -3.572042
Local:           -4.504526
--------------------------
Free energy:   -187.596407
Extrapolated:  -185.810386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45586    1.42888
  0   478     -0.44586    1.38720
  0   479     -0.43244    1.32876
  0   480     -0.41302    1.23958

  1   477     -0.39139    1.13536
  1   478     -0.37989    1.07854
  1   479     -0.35844    0.97143
  1   480     -0.34749    0.91688


Fermi level: -0.36415

No gap

Forces in eV/Ang:
  0 Pd   -0.02799   -0.00404   -0.04520
  1 Pd    0.02256   -0.00491    0.00021
  2 Pd    0.03044    0.02244   -0.03161
  3 Au    0.02654   -0.01028   -0.06043
  4 Au    0.02461   -0.03680   -0.03555
  5 Pd    0.07347    0.06678   -0.01407
  6 Pd    0.07525   -0.01597   -0.02434
  7 Pd   -0.01238    0.00986    0.02073
  8 Pd    0.05726    0.00724   -0.00602
  9 Pd    0.07461   -0.01627   -0.04645
 10 Au    0.06461    0.02168   -0.00166
 11 Au   -0.02250   -0.04357    0.01723
 12 Pd   -0.01522   -0.03039    0.00124
 13 Au    0.00317   -0.01092    0.05513
 14 Pd    0.00318   -0.00405    0.00110
 15 Pd    0.02100   -0.00552    0.00489
 16 Pd    0.02746   -0.00465    0.01029
 17 Au   -0.00131   -0.01057   -0.07177
 18 Pd   -0.00140   -0.01961   -0.00976
 19 Pd   -0.01457   -0.03005   -0.04478
 20 Pd   -0.01017    0.00954    0.03451
 21 Pd   -0.04536   -0.05888    0.02543
 22 Pd   -0.03698   -0.02748    0.01441
 23 Pd    0.04971   -0.01604   -0.01751
 24 Pd    0.00192   -0.04248    0.00616
 25 Pd   -0.01042   -0.01531    0.01556
 26 Pd   -0.02571    0.00022    0.00069
 27 Au    0.00991    0.02479    0.00525
 28 Pd    0.02566    0.02169    0.01829
 29 Pd   -0.00276    0.02416   -0.01480
 30 Pd   -0.01096   -0.00564   -0.01062
 31 Pd   -0.01665    0.00828   -0.03961
 32 Pd    0.01439    0.03363    0.00495
 33 Au    0.00073   -0.00525   -0.04778
 34 Au   -0.01497    0.02801   -0.05291
 35 Pd   -0.04801   -0.00309   -0.01533
 36 Pd   -0.04442   -0.05144    0.02521
 37 Pd   -0.08524    0.00887    0.03825
 38 Au   -0.06375   -0.05522   -0.01209
 39 Pd    0.01617    0.04047   -0.02026
 40 Pd   -0.05893   -0.01335    0.02436
 41 Pd   -0.07946   -0.04214   -0.02017
 42 Pd   -0.04514   -0.03694    0.00851
 43 Pd    0.03878   -0.03873   -0.02233
 44 Pd    0.03056    0.01469    0.04040
 45 Pd   -0.01691   -0.02801    0.00469
 46 Pd   -0.01818   -0.01097    0.03728
 47 Pd   -0.03144   -0.01967    0.00340
 48 Pd   -0.01034   -0.02233   -0.00526
 49 Pd    0.00665    0.00774   -0.00780
 50 Pd   -0.00968   -0.00528   -0.00006
 51 Pd    0.01427    0.01783   -0.00674
 52 Pd    0.02314    0.07315    0.00331
 53 Pd    0.04029    0.01043    0.03790
 54 Pd    0.02302    0.06900    0.03533
 55 Pd   -0.04399   -0.03270   -0.00490
 56 Pd   -0.03194    0.05066    0.02007
 57 Pd    0.03833    0.09394   -0.00921
 58 Pd    0.06020    0.04227    0.00404
 59 Pd   -0.04472    0.02113    0.03728
 60 Au   -0.00222   -0.00409    0.04197
 61 Au    0.00629    0.00115    0.04497
 62 Au   -0.02186    0.02395    0.04267
 63 Pd    0.01896    0.03290    0.03731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.739754    0.013521   10.021907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102403    2.453314   10.025042    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516525   -0.024848   10.006817    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.910911    2.446475    9.849426    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.344371    3.290436   12.283549    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931757    0.807973   12.289558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.520372    3.275844   12.325702    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120706    0.815260   12.338976    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.508223    1.652389   14.615142    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.922286    4.117050   14.645350    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.379818    1.630742   14.658663    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810442    4.126698   14.671713    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.256038    4.944546   16.973079    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795448    2.477537   17.127610    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362067    4.918524   16.972199    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.915240    2.463195   16.958290    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.511941    4.912756   10.037878    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.972762    7.355820    9.898812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385956    4.935811    9.979349    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812508    7.380223    9.994229    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205489    8.190493   12.310759    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799667    5.773421   12.305034    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382504    8.193066   12.311255    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942439    5.764250   12.329769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.358325    6.572667   14.615647    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776983    9.014743   14.618929    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226809    6.555653   14.610813    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626165    8.990172   14.635183    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357026   -0.030373   16.991357    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639630    7.350084   16.954761    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549144    0.007995   16.945940    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.828856    7.356891   16.911601    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351710   -0.035347   10.008364    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805163    2.466962    9.831277    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873253   -0.005230    9.892526    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.330399    2.469429    9.985365    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.724980    3.276514   12.336878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.306317    0.802436   12.313698    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.243610    3.272693   12.293761    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805151    0.783667   12.304982    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.243200    1.618256   14.645388    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.668567    4.105713   14.632502    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703453    1.643291   14.620923    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118786    4.101741   14.622639    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510783    4.901574   16.943294    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123941    2.483431   16.924819    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711846    4.920350   16.941908    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308597    2.495677   16.936045    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237941    4.956732    9.995547    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633496    7.372660   10.024797    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702278    4.913592   10.037943    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.099237    7.346779   10.028020    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542165    8.185297   12.312968    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118887    5.731454   12.339556    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054956    8.182796   12.323255    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648459    5.752632   12.331376    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064687    6.532174   14.614193    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490814    8.980119   14.636709    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529991    6.547354   14.630412    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956411    9.004700   14.628445    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.736209    0.018241   17.041842    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.953824    7.336536   17.042975    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.847006   -0.008511   17.057424    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.086345    7.339960   16.932038    ( 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 22:32:32  -186.404293  -2.54
iter:   2 22:34:37  -186.362083  -2.82  -2.43
iter:   3 22:36:42  -186.621749c -3.15  -2.51
iter:   4 22:38:50  -185.848750  -3.73  -2.36
iter:   5 22:41:24  -185.840480  -4.52  -3.07
iter:   6 22:43:57  -185.833992c -4.61  -3.18
iter:   7 22:46:35  -185.831682c -4.85  -3.30
iter:   8 22:49:15  -185.831420c -5.25  -3.45
iter:   9 22:51:49  -185.831271c -5.64  -3.52
iter:  10 22:54:42  -185.832644c -5.52  -3.54
iter:  11 22:58:15  -185.830469c -5.52  -3.50
iter:  12 23:00:58  -185.829938c -6.04  -3.79
iter:  13 23:03:58  -185.829915c -6.30  -3.84
iter:  14 23:07:07  -185.829871c -6.65  -3.89
iter:  15 23:10:30  -185.829744c -6.56  -3.95
iter:  16 23:13:20  -185.829899c -6.56  -4.01c
iter:  17 23:16:19  -185.829675c -6.62  -3.94
iter:  18 23:19:15  -185.829541c -6.72  -4.20c
iter:  19 23:22:28  -185.829589c -7.01  -4.29c
iter:  20 23:25:20  -185.829590c -7.14  -4.32c
iter:  21 23:28:23  -185.829567c -7.40c -4.45c

Converged after 21 iterations.

Dipole moment: (-34.428531, 2.581049, 0.007069) |e|*Ang

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

Kinetic:       -341.915127
Potential:      +63.457973
External:        +0.000000
XC:             +98.936927
Entropy (-ST):   -3.566187
Local:           -4.526247
--------------------------
Free energy:   -187.612661
Extrapolated:  -185.829567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45807    1.42880
  0   478     -0.44846    1.38879
  0   479     -0.43362    1.32404
  0   480     -0.41712    1.24836

  1   477     -0.39482    1.14123
  1   478     -0.38113    1.07359
  1   479     -0.36058    0.97099
  1   480     -0.34976    0.91706


Fermi level: -0.36639

No gap

Forces in eV/Ang:
  0 Pd   -0.02749    0.00494   -0.01875
  1 Pd    0.00352   -0.00165    0.01936
  2 Pd    0.02616    0.01044    0.01411
  3 Au    0.02490   -0.00211   -0.02780
  4 Au    0.01611    0.00116   -0.01895
  5 Pd    0.03419   -0.00406   -0.00796
  6 Pd   -0.00850   -0.00108   -0.01096
  7 Pd   -0.02916   -0.00673   -0.00871
  8 Pd    0.03002    0.02177    0.00641
  9 Pd    0.01515    0.00214   -0.01414
 10 Au   -0.00330   -0.02357   -0.00388
 11 Au    0.00055    0.02443    0.02104
 12 Pd   -0.03260   -0.02647   -0.02066
 13 Au   -0.00557   -0.00172    0.02010
 14 Pd    0.00473   -0.00254    0.00267
 15 Pd    0.02258    0.00419   -0.00529
 16 Pd    0.01886    0.00029   -0.01826
 17 Au   -0.00946   -0.00603   -0.02361
 18 Pd    0.00331   -0.00574   -0.03088
 19 Pd    0.00398   -0.03098    0.01702
 20 Pd   -0.02284    0.00665   -0.02470
 21 Pd   -0.02384   -0.00682   -0.00414
 22 Pd   -0.00218   -0.00084    0.04048
 23 Pd    0.02983   -0.01425   -0.00447
 24 Pd    0.01606   -0.03166   -0.00542
 25 Pd   -0.00933   -0.01377   -0.02084
 26 Pd   -0.02852   -0.00296    0.01988
 27 Au   -0.00299    0.02789    0.00912
 28 Pd    0.01655    0.02947    0.00938
 29 Pd   -0.01001    0.02577   -0.02936
 30 Pd   -0.01256   -0.00518    0.00036
 31 Pd   -0.01911   -0.00110    0.00726
 32 Pd    0.02072    0.01290   -0.01415
 33 Au    0.00127   -0.00070   -0.03638
 34 Au   -0.00952    0.00859   -0.02643
 35 Pd   -0.02929   -0.00586   -0.00519
 36 Pd   -0.00765   -0.03927   -0.00656
 37 Pd   -0.02610   -0.00368    0.04753
 38 Au   -0.00032   -0.01110    0.00494
 39 Pd    0.00221   -0.00350    0.00032
 40 Pd   -0.01575   -0.00390   -0.00145
 41 Pd   -0.01951   -0.02349    0.02061
 42 Pd   -0.01415   -0.01671    0.00550
 43 Pd    0.02051   -0.01735    0.01454
 44 Pd    0.04141   -0.00516   -0.01141
 45 Pd   -0.00307   -0.02432   -0.01439
 46 Pd   -0.02143   -0.01730   -0.02988
 47 Pd   -0.02607   -0.01826    0.02431
 48 Pd   -0.02923   -0.02406   -0.00293
 49 Pd    0.00726    0.01765    0.03832
 50 Pd    0.01482   -0.00403    0.02176
 51 Pd    0.00255    0.02230    0.00843
 52 Pd    0.00445    0.03603    0.04143
 53 Pd    0.01265    0.01411    0.02954
 54 Pd    0.01655    0.02644   -0.01276
 55 Pd   -0.01656   -0.00822   -0.01907
 56 Pd    0.00371    0.00309    0.03783
 57 Pd    0.01909    0.04828   -0.02010
 58 Pd    0.02098    0.01297   -0.01707
 59 Pd   -0.00849    0.01060   -0.01738
 60 Au   -0.00477    0.00028    0.02079
 61 Au    0.01000   -0.00329    0.02133
 62 Au   -0.01442    0.01551    0.03695
 63 Pd    0.02409    0.03887    0.03073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.737045    0.013564   10.019974    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103118    2.452590   10.028474    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518733   -0.024155   10.007261    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.913653    2.445931    9.837994    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347113    3.288091   12.276587    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937250    0.811051   12.287306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523641    3.274809   12.322155    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117608    0.813799   12.339410    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.513972    1.653966   14.614602    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.926633    4.116680   14.642416    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.382338    1.629575   14.660631    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810446    4.126305   14.675905    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.253900    4.941737   16.972244    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794505    2.477854   17.138847    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362364    4.917629   16.973642    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.917261    2.463265   16.957739    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.514003    4.912319   10.039128    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971810    7.355502    9.890009    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386484    4.934060    9.974911    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812709    7.377043    9.993597    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.202404    8.192324   12.309242    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796054    5.769970   12.305293    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380241    8.192377   12.312671    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946508    5.763772   12.327013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.358674    6.568935   14.616425    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773910    9.013986   14.618280    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223166    6.554064   14.611318    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.627321    8.996144   14.635980    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358691   -0.027252   16.994275    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639164    7.352433   16.951596    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548055    0.007774   16.944576    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.827105    7.356655   16.908265    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.353831   -0.033360   10.007195    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805063    2.467290    9.819532    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.872560   -0.003839    9.883600    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.326986    2.469090    9.983938    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722408    3.271240   12.337883    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300862    0.801382   12.316878    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.239520    3.269571   12.291821    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806332    0.785809   12.300808    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.238901    1.617727   14.649690    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.664182    4.102372   14.632854    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699975    1.639010   14.623378    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121669    4.100034   14.623463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514020    4.901490   16.943316    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122729    2.481255   16.922147    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710101    4.918732   16.939755    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305315    2.493863   16.937907    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235717    4.954682    9.995332    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634395    7.374643   10.029705    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703300    4.912909   10.043042    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.100056    7.348805   10.030800    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544579    8.191224   12.312891    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121367    5.733439   12.345192    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057465    8.187571   12.324570    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645741    5.750370   12.330481    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065163    6.533256   14.618052    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.494045    8.987534   14.637150    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533766    6.550493   14.631169    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954514    9.006107   14.633481    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.735050    0.017855   17.048365    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.954637    7.337019   17.049958    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845598   -0.006761   17.067150    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.088474    7.343451   16.935205    ( 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 23:33:06  -186.025226  -3.11
iter:   2 23:35:46  -185.926281  -3.30  -2.68
iter:   3 23:38:47  -185.928885c -3.97  -2.93
iter:   4 23:41:41  -185.842874c -4.45  -2.80
iter:   5 23:44:27  -185.836259c -5.16  -3.25
iter:   6 23:47:17  -185.834498c -5.16  -3.45
iter:   7 23:50:07  -185.833782c -5.43  -3.58
iter:   8 23:53:00  -185.833746c -5.78  -3.70
iter:   9 23:55:40  -185.833684c -6.17  -3.79
iter:  10 23:58:42  -185.834476c -6.01  -3.80
iter:  11 00:01:13  -185.833645c -6.10  -3.71
iter:  12 00:04:00  -185.833508c -6.43  -4.01c
iter:  13 00:06:54  -185.833466c -6.87  -4.11c
iter:  14 00:09:53  -185.833542c -7.11  -4.15c
iter:  15 00:12:40  -185.833477c -6.97  -4.19c
iter:  16 00:15:58  -185.833550c -6.98  -4.21c
iter:  17 00:18:12  -185.833502c -7.19  -4.18c
iter:  18 00:20:22  -185.833461c -7.43c -4.39c

Converged after 18 iterations.

Dipole moment: (-34.340156, 2.430384, 0.008352) |e|*Ang

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

Kinetic:       -344.037773
Potential:      +65.246559
External:        +0.000000
XC:             +99.257253
Entropy (-ST):   -3.565651
Local:           -4.516673
--------------------------
Free energy:   -187.616286
Extrapolated:  -185.833461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45943    1.42793
  0   478     -0.45041    1.39039
  0   479     -0.43544    1.32516
  0   480     -0.41927    1.25107

  1   477     -0.39701    1.14422
  1   478     -0.38284    1.07428
  1   479     -0.36245    0.97244
  1   480     -0.35159    0.91831


Fermi level: -0.36796

No gap

Forces in eV/Ang:
  0 Pd   -0.01604   -0.00301    0.00331
  1 Pd    0.00297   -0.00223    0.01134
  2 Pd    0.00519    0.00989    0.02021
  3 Au   -0.00042   -0.00296   -0.00168
  4 Au    0.00051    0.00583    0.01025
  5 Pd   -0.01450   -0.02112   -0.00873
  6 Pd   -0.03491    0.00083    0.00544
  7 Pd   -0.00898    0.00037   -0.00810
  8 Pd   -0.02322    0.01886   -0.01165
  9 Pd   -0.00898    0.00134   -0.01762
 10 Au   -0.00280    0.01897   -0.01945
 11 Au   -0.00915   -0.00293   -0.01123
 12 Pd   -0.01669   -0.00603   -0.00560
 13 Au   -0.00911    0.00084   -0.00396
 14 Pd   -0.00409    0.00165    0.00781
 15 Pd    0.00930    0.00868   -0.00165
 16 Pd    0.00033    0.00451   -0.02145
 17 Au   -0.00387    0.00282    0.01694
 18 Pd   -0.00328    0.01153   -0.02948
 19 Pd    0.00295   -0.00723    0.03196
 20 Pd   -0.00350   -0.00469   -0.00222
 21 Pd    0.00481    0.01818   -0.00910
 22 Pd    0.00447    0.00378    0.02084
 23 Pd   -0.00257   -0.00463   -0.00236
 24 Pd    0.00335   -0.00084   -0.00680
 25 Pd    0.01297   -0.00428   -0.01828
 26 Pd    0.01540    0.03307   -0.00369
 27 Au   -0.02706   -0.03831   -0.01489
 28 Pd    0.00469    0.01709    0.00571
 29 Pd   -0.00864    0.01163   -0.02797
 30 Pd   -0.02012   -0.00350    0.00721
 31 Pd   -0.01209    0.00543    0.02990
 32 Pd    0.01571    0.00200   -0.02375
 33 Au    0.00887   -0.00408   -0.01971
 34 Au    0.00342   -0.00204   -0.00039
 35 Pd   -0.00858   -0.00357    0.00503
 36 Pd    0.01238   -0.00657    0.00184
 37 Pd    0.01023   -0.00134    0.01948
 38 Au    0.02254    0.01163    0.01693
 39 Pd   -0.00245   -0.00804    0.00315
 40 Pd    0.00433    0.01301   -0.00780
 41 Pd    0.02739   -0.00433    0.00646
 42 Pd    0.01962    0.00804    0.00184
 43 Pd   -0.00272   -0.01087    0.00265
 44 Pd    0.02060   -0.00574   -0.02614
 45 Pd    0.00593   -0.01469   -0.01149
 46 Pd   -0.00608   -0.00577   -0.03490
 47 Pd   -0.01157   -0.01226    0.02728
 48 Pd   -0.00855   -0.01202   -0.00534
 49 Pd    0.00533    0.00000    0.02950
 50 Pd    0.01822    0.00395    0.01866
 51 Pd    0.00020    0.00355    0.01206
 52 Pd    0.00188   -0.01036    0.03324
 53 Pd   -0.00742    0.00276    0.01093
 54 Pd   -0.00766   -0.02195   -0.00162
 55 Pd    0.00818    0.01120    0.01114
 56 Pd   -0.00228    0.00067    0.01084
 57 Pd    0.00307   -0.01274   -0.00549
 58 Pd   -0.00210   -0.00010   -0.01464
 59 Pd    0.01121   -0.00729   -0.01570
 60 Au    0.00198   -0.00177    0.00185
 61 Au    0.00335   -0.00322   -0.00382
 62 Au   -0.00333    0.00393    0.01419
 63 Pd    0.01757    0.01710    0.01056

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.094    50.094   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    242.550   242.550   1.1% |
Hamiltonian:                                35.038     0.118   0.0% |
 Atomic:                                     7.924     6.496   0.0% |
  XC Correction:                             1.428     1.428   0.0% |
 Calculate atomic Hamiltonians:             20.250    20.250   0.1% |
 Communicate:                                0.213     0.213   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.462     6.462   0.0% |
LCAO initialization:                       222.034     0.325   0.0% |
 LCAO eigensolver:                          13.228     0.004   0.0% |
  Calculate projections:                     0.132     0.132   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 4.407     4.407   0.0% |
  Orbital Layouts:                           1.329     1.329   0.0% |
  Potential matrix:                          7.223     7.223   0.0% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             205.301   205.301   0.9% |
 Set positions (LCAO WFS):                   3.180     1.642   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.135     1.135   0.0% |
  ST tci:                                    0.323     0.323   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.918     0.918   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                               22067.555  1397.737   6.2% |-|
 Davidson:                               18368.164  3569.769  15.7% |-----|
  Apply H:                                1556.332  1526.980   6.7% |--|
   HMM T:                                   29.352    29.352   0.1% |
  Subspace diag:                          2972.296     0.045   0.0% |
   calc_h_matrix:                         2108.681   570.295   2.5% ||
    Apply H:                              1538.385  1507.880   6.6% |--|
     HMM T:                                 30.505    30.505   0.1% |
   diagonalize:                             71.772    71.772   0.3% |
   rotate_psi:                             791.799   791.799   3.5% ||
  calc. matrices:                         6517.478  3443.214  15.2% |-----|
   Apply H:                               3074.264  3016.470  13.3% |----|
    HMM T:                                  57.794    57.794   0.3% |
  diagonalize:                            2209.401  2209.401   9.7% |---|
  rotate_psi:                             1542.888  1542.888   6.8% |--|
 Density:                                 1487.271     0.008   0.0% |
  Atomic density matrices:                   3.867     3.867   0.0% |
  Mix:                                     581.476   581.476   2.6% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          901.744   901.736   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              750.158     3.039   0.0% |
  Atomic:                                  119.838    80.753   0.4% |
   XC Correction:                           39.085    39.085   0.2% |
  Calculate atomic Hamiltonians:           470.839   470.839   2.1% ||
  Communicate:                               1.024     1.024   0.0% |
  Poisson:                                   1.583     1.583   0.0% |
  XC 3D grid:                              153.836   153.836   0.7% |
 Orthonormalize:                            64.225     0.003   0.0% |
  calc_s_matrix:                            11.864    11.864   0.1% |
  inverse-cholesky:                          1.253     1.253   0.0% |
  projections:                              34.648    34.648   0.2% |
  rotate_psi_s:                             16.456    16.456   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      92.074    92.074   0.4% |
-------------------------------------------------------------------
Total:                                             22710.330 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:21:02 2023
