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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 19:00:12 2023
Arch:   x86_64
Pid:    92434
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: 251.59 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 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 Au     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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Au    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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 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 Au     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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:07:42  -239.652847
iter:   2 19:10:25  -222.632201  -1.32  -1.20
iter:   3 19:13:01  -224.497475  -1.28  -1.27
iter:   4 19:15:21  -225.686299  -0.91  -1.30
iter:   5 19:17:42  -203.592989  -0.91  -1.39
iter:   6 19:20:07  -192.267787  -1.87  -1.73
iter:   7 19:22:31  -187.948377  -1.90  -1.80
iter:   8 19:24:55  -187.222932  -2.54  -1.84
iter:   9 19:27:23  -187.891711  -2.10  -1.91
iter:  10 19:29:51  -185.533421  -2.54  -1.99
iter:  11 19:32:16  -185.301038  -2.99  -2.12
iter:  12 19:34:45  -185.223240c -3.15  -2.17
iter:  13 19:37:12  -184.967604c -2.81  -2.22
iter:  14 19:39:40  -184.925995c -3.21  -2.32
iter:  15 19:42:03  -184.899748c -3.71  -2.40
iter:  16 19:44:33  -184.900002c -3.44  -2.47
iter:  17 19:47:01  -184.920685c -3.57  -2.55
iter:  18 19:49:28  -184.850779c -4.17  -2.57
iter:  19 19:51:51  -184.832349c -4.21  -2.68
iter:  20 19:54:20  -184.828825c -4.16  -2.79
iter:  21 19:56:49  -184.821109c -4.39  -2.89
iter:  22 19:59:18  -184.817533c -4.73  -3.03
iter:  23 20:01:50  -184.823242c -4.88  -3.15
iter:  24 20:04:18  -184.818369c -4.89  -3.17
iter:  25 20:06:52  -184.812789c -5.11  -3.24
iter:  26 20:09:28  -184.812014c -5.23  -3.44
iter:  27 20:12:04  -184.811078c -5.51  -3.53
iter:  28 20:14:41  -184.810462c -5.84  -3.63
iter:  29 20:17:14  -184.810935c -5.87  -3.70
iter:  30 20:19:49  -184.809949c -5.94  -3.68
iter:  31 20:22:24  -184.809899c -6.20  -3.77
iter:  32 20:24:59  -184.809710c -6.35  -3.90
iter:  33 20:27:25  -184.809498c -6.53  -3.97
iter:  34 20:30:05  -184.809315c -6.60  -4.12c
iter:  35 20:32:31  -184.809404c -7.10  -4.19c
iter:  36 20:35:00  -184.809246c -7.18  -4.21c
iter:  37 20:37:27  -184.809285c -7.56c -4.27c

Converged after 37 iterations.

Dipole moment: (-33.745880, 0.886953, -0.001507) |e|*Ang

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

Kinetic:       -295.091754
Potential:      +23.813471
External:        +0.000000
XC:             +92.760988
Entropy (-ST):   -3.550341
Local:           -4.516819
--------------------------
Free energy:   -186.584456
Extrapolated:  -184.809285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44718    1.45681
  0   478     -0.43350    1.40105
  0   479     -0.41617    1.32590
  0   480     -0.40726    1.28553

  1   477     -0.38229    1.16725
  1   478     -0.35824    1.04854
  1   479     -0.34431    0.97893
  1   480     -0.33580    0.93649


Fermi level: -0.34852

No gap

Forces in eV/Ang:
  0 Pd    0.21184   -0.14031    0.05290
  1 Pd    0.20652   -0.04333   -0.06533
  2 Pd   -0.11913   -0.01357    0.10156
  3 Pd   -0.06128    0.12242    0.10759
  4 Pd   -0.11147   -0.01426   -0.07267
  5 Pd   -0.08944    0.05653    0.19694
  6 Pd    0.10614   -0.06420   -0.12261
  7 Pd    0.20000   -0.12997   -0.22293
  8 Pd    0.22274    0.01563   -0.06717
  9 Au    0.10996   -0.20572   -0.00438
 10 Pd   -0.11644   -0.14439   -0.03832
 11 Pd   -0.02327    0.21878    0.07154
 12 Pd   -0.22687    0.13991   -0.05689
 13 Pd   -0.19565    0.03453    0.05041
 14 Pd    0.09583    0.05107    0.02431
 15 Pd   -0.02450   -0.10695    0.00923
 16 Pd    0.02141    0.01524    0.12402
 17 Pd    0.05228   -0.11144    0.09611
 18 Pd   -0.00470   -0.00506    0.11294
 19 Pd    0.01259    0.00885    0.14595
 20 Pd    0.05375   -0.05890   -0.06426
 21 Pd   -0.05819    0.15466    0.06066
 22 Pd   -0.02754   -0.06542   -0.10120
 23 Pd    0.07851    0.03640   -0.24150
 24 Pd    0.18565   -0.02668   -0.09462
 25 Au    0.26141   -0.30614   -0.23194
 26 Pd    0.04831   -0.11540   -0.08652
 27 Pd    0.17791    0.00786   -0.08894
 28 Pd   -0.02183   -0.01178   -0.12335
 29 Pd   -0.05113    0.11208   -0.09787
 30 Pd    0.23684    0.04692    0.04790
 31 Pd    0.05492   -0.21582    0.03646
 32 Au   -0.20202   -0.00036   -0.43260
 33 Pd   -0.20348    0.17670   -0.11000
 34 Au    0.09544   -0.18321   -0.48307
 35 Au    0.10354    0.02348   -0.82909
 36 Au    0.42299    0.23487    0.00290
 37 Pd    0.09515   -0.46108    0.05786
 38 Au   -0.41267    0.26247    0.03164
 39 Pd   -0.20685   -0.07706    0.23826
 40 Au   -0.43986   -0.21532   -0.03013
 41 Pd   -0.11106    0.46038   -0.06104
 42 Au    0.29437    0.12681   -0.26531
 43 Pd    0.05946    0.00981   -0.07093
 44 Pd    0.05829   -0.03999    0.16270
 45 Pd    0.32707    0.04701    0.15007
 46 Au    0.08852    0.17243    0.47332
 47 Au   -0.19685    0.14727    0.84455
 48 Pd   -0.08210    0.21848   -0.05264
 49 Pd   -0.05160   -0.13895    0.08311
 50 Pd    0.06558    0.22175   -0.05970
 51 Pd    0.00069   -0.22650    0.06295
 52 Pd    0.02176   -0.06562    0.05584
 53 Pd   -0.01015    0.13047   -0.09086
 54 Pd   -0.05446   -0.13042    0.21248
 55 Pd   -0.00698    0.34886    0.07122
 56 Pd   -0.15618    0.14764   -0.19515
 57 Pd   -0.17217   -0.02675   -0.07745
 58 Au   -0.09495    0.21737   -0.01372
 59 Pd   -0.20537   -0.25919   -0.22050
 60 Au   -0.01312   -0.26998    0.84121
 61 Pd   -0.01797   -0.05200    0.07457
 62 Pd   -0.20752   -0.19446    0.10817
 63 Pd   -0.00488    0.15485    0.04299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723456   -0.014031   10.005290    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.141688    2.453040    9.993467    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527887   -0.001357   10.010156    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952437    2.469614   10.010759    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366183    3.275070   12.309566    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949621    0.824777   12.336526    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550414    3.270076   12.304571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141036    0.806127   12.294540    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562075    1.639811   14.626948    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.969561    4.075048   14.633227    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365686    1.623809   14.629833    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793767    4.117498   14.640820    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192172    4.928735   16.944809    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776529    2.460825   16.955538    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386912    4.919851   16.952929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956115    2.446677   16.951421    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541942    4.916268   10.012402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963793    7.360972   10.009611    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376859    4.914238   10.011294    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797353    7.373002   10.014595    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220234    8.185350   12.310407    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790275    5.749334   12.322899    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374575    8.184698   12.306713    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966415    5.737508   12.292682    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395895    6.550324   14.624204    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822235    8.979750   14.610472    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219689    6.541452   14.625013    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651414    9.011151   14.624772    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375146   -0.001178   16.938163    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628510    7.383324   16.940711    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563485    0.004692   16.955288    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801586    7.350534   16.954144    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.357128   -0.000036    9.956740    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775746    2.475042    9.989000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874287   -0.018321    9.951693    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.293861    2.459720    9.917091    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.744571    3.299983   12.317123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293022    0.773016   12.322618    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.173591    3.302743   12.319996    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775409    0.811418   12.340658    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.170872    1.616716   14.630652    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622517    4.141658   14.627561    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.731709    1.650929   14.607134    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126982    4.096602   14.626572    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545630    4.910745   16.966768    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.153743    2.462073   16.965505    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.711124    4.931987   16.997829    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.263822    2.472099   17.034953    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206648    4.936592    9.994736    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628463    7.358221   10.008311    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708830    4.936919    9.994030    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121105    7.349466   10.006295    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541976    8.184678   12.322417    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120021    5.746915   12.307747    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046941    8.178198   12.338081    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632925    5.768754   12.323955    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036769    6.567756   14.614150    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453934    9.007689   14.625920    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.530306    6.574729   14.632293    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.938028    8.984445   14.611616    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700960   -0.026998   17.034619    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956768    7.366916   16.957955    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.843991   -0.019446   16.961315    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120548    7.387601   16.954797    ( 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 20:41:01  -196.353254  -1.36
iter:   2 20:43:47  -208.047742  -1.54  -1.83
iter:   3 20:46:21  -188.315816  -1.94  -1.67
iter:   4 20:48:55  -186.230568  -2.64  -2.08
iter:   5 20:51:29  -185.740780  -2.93  -2.28
iter:   6 20:54:16  -185.330432  -3.24  -2.37
iter:   7 20:56:45  -185.239614  -3.47  -2.60
iter:   8 20:59:16  -185.197708c -3.74  -2.71
iter:   9 21:01:55  -185.183110c -3.93  -2.85
iter:  10 21:04:30  -185.178265c -4.55  -2.98
iter:  11 21:06:59  -185.172330c -4.75  -3.03
iter:  12 21:09:36  -185.173938c -4.67  -3.13
iter:  13 21:12:14  -185.180590c -4.78  -3.12
iter:  14 21:14:54  -185.166319c -4.98  -3.09
iter:  15 21:17:34  -185.166137c -5.30  -3.34
iter:  16 21:20:18  -185.165262c -5.58  -3.36
iter:  17 21:22:59  -185.164887c -5.52  -3.45
iter:  18 21:25:38  -185.164930c -5.62  -3.50
iter:  19 21:28:18  -185.166700c -5.51  -3.50
iter:  20 21:30:57  -185.163857c -5.81  -3.48
iter:  21 21:33:36  -185.163716c -5.98  -3.69
iter:  22 21:36:20  -185.163913c -5.94  -3.76
iter:  23 21:38:58  -185.163601c -6.22  -3.85
iter:  24 21:41:41  -185.163636c -6.45  -3.96
iter:  25 21:44:23  -185.163935c -6.67  -4.01c
iter:  26 21:47:06  -185.163663c -6.92  -3.96
iter:  27 21:49:47  -185.163735c -6.86  -4.08c
iter:  28 21:52:27  -185.163927c -6.99  -4.16c
iter:  29 21:55:08  -185.163850c -7.18  -4.18c
iter:  30 21:57:50  -185.163920c -7.46c -4.28c

Converged after 30 iterations.

Dipole moment: (-28.536130, 2.902352, -0.006706) |e|*Ang

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

Kinetic:       -323.125245
Potential:      +48.817886
External:        +0.000000
XC:             +95.352679
Entropy (-ST):   -3.557825
Local:           -4.430327
--------------------------
Free energy:   -186.942832
Extrapolated:  -185.163920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45278    1.44986
  0   478     -0.43868    1.39185
  0   479     -0.42414    1.32863
  0   480     -0.41609    1.29226

  1   477     -0.38917    1.16492
  1   478     -0.36689    1.05500
  1   479     -0.35739    1.00754
  1   480     -0.34569    0.94910


Fermi level: -0.35588

No gap

Forces in eV/Ang:
  0 Pd    0.07226   -0.05235   -0.01200
  1 Pd    0.06894   -0.00140   -0.08240
  2 Pd    0.00516   -0.03077    0.02666
  3 Pd   -0.02947    0.03108    0.04272
  4 Pd   -0.08344   -0.00107    0.00242
  5 Pd    0.02106   -0.05866   -0.03681
  6 Pd    0.10474    0.01945   -0.02587
  7 Pd    0.08466   -0.06625   -0.08294
  8 Pd    0.03132   -0.07441   -0.00274
  9 Au    0.00529    0.09630    0.00662
 10 Pd   -0.07581   -0.01354    0.02695
 11 Pd   -0.04258    0.03191    0.05691
 12 Pd   -0.05775    0.05899   -0.00069
 13 Pd   -0.12353    0.01383    0.01930
 14 Pd   -0.01798    0.02069    0.02880
 15 Pd    0.02827   -0.04019    0.04207
 16 Pd    0.00365   -0.00262    0.04449
 17 Pd    0.03078   -0.05447    0.02056
 18 Pd    0.02291    0.01424    0.03918
 19 Pd    0.00835   -0.00749    0.06733
 20 Pd    0.06633   -0.01010   -0.07418
 21 Pd   -0.04168    0.11502    0.00499
 22 Pd    0.02238   -0.06614   -0.04187
 23 Pd    0.00020   -0.01576    0.01992
 24 Pd   -0.03284   -0.04245   -0.02789
 25 Au   -0.01744    0.03777    0.11798
 26 Pd    0.03479    0.01520   -0.02519
 27 Pd    0.02442   -0.01845   -0.03223
 28 Pd   -0.00163   -0.00310   -0.05753
 29 Pd   -0.03012    0.05518   -0.09670
 30 Pd    0.05326   -0.01129   -0.03776
 31 Pd    0.02972   -0.05396    0.00279
 32 Au   -0.05560   -0.03089   -0.12390
 33 Pd   -0.03867    0.01287   -0.03961
 34 Au   -0.02804   -0.01981   -0.19064
 35 Au    0.03036    0.04133   -0.22364
 36 Au   -0.16710    0.03082   -0.24346
 37 Pd   -0.01893    0.04116   -0.14119
 38 Au    0.14870   -0.03432   -0.15211
 39 Pd   -0.10808   -0.10865   -0.20222
 40 Au    0.15235    0.07251    0.16650
 41 Pd    0.00484   -0.00465    0.10051
 42 Au   -0.10520   -0.09189    0.26558
 43 Pd    0.07009    0.14446    0.11571
 44 Pd    0.06804    0.01370    0.02992
 45 Pd    0.05270   -0.03823    0.02989
 46 Au    0.02042    0.06865    0.19195
 47 Au   -0.01753   -0.01660    0.21977
 48 Pd   -0.01320    0.08373   -0.00010
 49 Pd   -0.01041   -0.02988    0.03445
 50 Pd   -0.01638    0.05200   -0.03183
 51 Pd   -0.00888   -0.02928    0.05664
 52 Pd   -0.07273   -0.00483   -0.13123
 53 Pd    0.06310    0.09680    0.00332
 54 Pd   -0.00017    0.07638   -0.09508
 55 Pd   -0.02434    0.04755   -0.05480
 56 Pd   -0.00771    0.00178    0.06502
 57 Pd   -0.11344   -0.07630   -0.00095
 58 Au   -0.00797   -0.14341    0.04384
 59 Pd    0.10725    0.03313    0.10795
 60 Au    0.01391   -0.01441    0.21814
 61 Pd    0.00205   -0.06312    0.01847
 62 Pd   -0.05635   -0.05326    0.03148
 63 Pd   -0.03518    0.05614    0.00590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.735193   -0.022304   10.004877    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152964    2.452128    9.983156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526383   -0.005019   10.014895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948088    2.475209   10.017390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354951    3.274702   12.308568    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950405    0.819234   12.335865    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563923    3.271121   12.299553    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.153947    0.796486   12.281420    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569446    1.631801   14.625472    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.972068    4.082178   14.633888    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355216    1.619784   14.632165    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788622    4.124866   14.648401    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.181787    4.937741   16.943740    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.759367    2.462967   16.958566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386583    4.923045   16.956559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958834    2.440338   16.956264    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542721    4.916243   10.019518    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968131    7.352965   10.013576    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379327    4.915734   10.017625    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798501    7.372322   10.024635    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228555    8.183198   12.301029    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784621    5.764835   12.324512    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376585    8.176196   12.300287    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967807    5.736390   12.290686    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395478    6.545134   14.619449    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.824854    8.978614   14.619558    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224404    6.541131   14.620700    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.657235    9.009234   14.619633    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374585   -0.001728   16.929608    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624265    7.391420   16.928240    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.573544    0.004253   16.951920    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805852    7.340764   16.955091    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.347416   -0.003480    9.935404    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767893    2.479557    9.982672    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.872831   -0.023722    9.922048    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.299047    2.464730    9.877737    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.733350    3.307510   12.290075    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292576    0.769554   12.307912    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.182944    3.303500   12.303618    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.759771    0.797981   12.322306    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.180157    1.621032   14.648658    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621119    4.149171   14.637683    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.725134    1.642914   14.632067    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.135820    4.112852   14.638214    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.554220    4.911571   16.972935    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.165314    2.458638   16.971450    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.714941    4.942637   17.027450    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.258437    2.472820   17.074146    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203747    4.949723    9.993806    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626404    7.352471   10.013595    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708151    4.946575    9.989446    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120128    7.342256   10.013697    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534260    8.182996   12.308785    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126867    5.759965   12.306531    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045973    8.184424   12.331205    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630094    5.780132   12.319098    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033186    6.570528   14.617983    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.438305    8.998730   14.624463    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.527763    6.562558   14.636933    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946383    8.983612   14.619785    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702280   -0.033311   17.073572    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956683    7.358984   16.961311    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.834100   -0.028766   16.966705    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116548    7.396551   16.956203    ( 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 22:01:38  -188.398928  -2.03
iter:   2 22:04:20  -195.539577  -1.98  -2.11
iter:   3 22:06:58  -186.308078  -2.37  -1.85
iter:   4 22:09:39  -185.348564  -3.21  -2.34
iter:   5 22:12:17  -185.300168  -3.62  -2.75
iter:   6 22:14:56  -185.251187c -4.08  -2.81
iter:   7 22:17:39  -185.238496c -4.31  -3.01
iter:   8 22:20:27  -185.237027c -4.42  -3.13
iter:   9 22:23:08  -185.232167c -4.76  -3.19
iter:  10 22:25:43  -185.232166c -5.33  -3.34
iter:  11 22:28:24  -185.230089c -5.39  -3.36
iter:  12 22:31:07  -185.229075c -5.28  -3.51
iter:  13 22:33:45  -185.228549c -5.54  -3.59
iter:  14 22:36:26  -185.228969c -6.03  -3.73
iter:  15 22:39:04  -185.228641c -6.12  -3.79
iter:  16 22:41:40  -185.228516c -6.15  -3.73
iter:  17 22:44:33  -185.228311c -6.22  -3.85
iter:  18 22:47:13  -185.228122c -6.46  -3.99
iter:  19 22:49:53  -185.228132c -6.67  -4.07c
iter:  20 22:52:32  -185.228297c -6.47  -4.19c
iter:  21 22:55:12  -185.228121c -7.04  -4.35c
iter:  22 22:57:51  -185.228198c -6.96  -4.27c
iter:  23 23:00:18  -185.228195c -7.48c -4.40c

Converged after 23 iterations.

Dipole moment: (-27.750037, 4.154795, -0.009653) |e|*Ang

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

Kinetic:       -327.289505
Potential:      +52.179288
External:        +0.000000
XC:             +96.196785
Entropy (-ST):   -3.559350
Local:           -4.535088
--------------------------
Free energy:   -187.007870
Extrapolated:  -185.228195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45521    1.44077
  0   478     -0.44284    1.38963
  0   479     -0.42742    1.32233
  0   480     -0.41995    1.28850

  1   477     -0.39354    1.16339
  1   478     -0.37176    1.05590
  1   479     -0.36368    1.01558
  1   480     -0.35073    0.95083


Fermi level: -0.36057

No gap

Forces in eV/Ang:
  0 Pd   -0.01919    0.00443   -0.05165
  1 Pd    0.00399    0.00854   -0.07040
  2 Pd    0.04941   -0.02336   -0.06474
  3 Pd    0.01090   -0.01731   -0.02828
  4 Pd    0.09049   -0.01246    0.04473
  5 Pd    0.03563   -0.04657   -0.07708
  6 Pd   -0.09107    0.01406    0.07061
  7 Pd   -0.06146    0.05405    0.09448
  8 Pd   -0.08341    0.00818   -0.01302
  9 Au   -0.01538    0.00608    0.03834
 10 Pd    0.06676    0.03667   -0.03285
 11 Pd    0.02923   -0.07436   -0.06160
 12 Pd    0.02980   -0.01699    0.03435
 13 Pd   -0.03088    0.00390    0.02484
 14 Pd   -0.04802    0.00422    0.05829
 15 Pd    0.00447    0.01364    0.04261
 16 Pd   -0.00877   -0.00190   -0.01387
 17 Pd    0.00413   -0.01133   -0.03699
 18 Pd    0.02648    0.00260   -0.00633
 19 Pd    0.00831   -0.00639   -0.03871
 20 Pd    0.01282    0.03570    0.03506
 21 Pd    0.02047   -0.05307    0.02709
 22 Pd   -0.01381    0.03652    0.06427
 23 Pd   -0.02532    0.00332    0.07309
 24 Pd   -0.05006    0.03389    0.01858
 25 Au   -0.05261    0.05018    0.07277
 26 Pd   -0.01118    0.04463   -0.03115
 27 Pd   -0.06315   -0.02532   -0.05262
 28 Pd    0.00217    0.00196    0.01489
 29 Pd   -0.01523    0.01432   -0.02853
 30 Pd   -0.02097   -0.01930   -0.00640
 31 Pd   -0.01019    0.03023    0.00890
 32 Au   -0.01189   -0.01389   -0.10427
 33 Pd    0.01674   -0.02438   -0.02418
 34 Au   -0.00917    0.02975   -0.11551
 35 Au   -0.00501   -0.00452   -0.13577
 36 Au   -0.02922   -0.07607    0.02801
 37 Pd   -0.03319    0.10301   -0.07502
 38 Au    0.03956   -0.08419   -0.02753
 39 Pd    0.05068    0.02665   -0.10172
 40 Au    0.04626    0.04452   -0.00850
 41 Pd    0.07756   -0.11769    0.07196
 42 Au   -0.03182    0.04024    0.06985
 43 Pd   -0.08587   -0.05291    0.01412
 44 Pd    0.03314   -0.00061    0.05906
 45 Pd   -0.02378   -0.02132    0.01176
 46 Au   -0.00919   -0.00751    0.10094
 47 Au    0.00431    0.00213    0.11953
 48 Pd   -0.00477   -0.00301   -0.01991
 49 Pd    0.01553    0.02116   -0.05608
 50 Pd   -0.01537    0.00196   -0.06023
 51 Pd   -0.00907    0.03287   -0.03361
 52 Pd    0.00936    0.05537   -0.02015
 53 Pd   -0.00639   -0.02954    0.05589
 54 Pd   -0.00356    0.04478   -0.10936
 55 Pd    0.01577   -0.05737   -0.00102
 56 Pd    0.02360   -0.06420    0.05685
 57 Pd    0.07414    0.00725   -0.04595
 58 Au    0.03640    0.03852    0.01478
 59 Pd    0.03998    0.02652    0.07243
 60 Au    0.01243    0.00425    0.11782
 61 Pd    0.00803   -0.02518    0.00976
 62 Pd    0.01183    0.00929    0.01904
 63 Pd   -0.01641   -0.00540    0.02867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.737516   -0.024931    9.999137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.157723    2.452644    9.971750    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531029   -0.008851   10.009493    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947713    2.475476   10.016703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361146    3.273135   12.313014    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954337    0.812448   12.327701    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558367    3.272804   12.305450    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.151857    0.799031   12.287069    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563213    1.630232   14.623304    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.971527    4.084395   14.638385    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358973    1.622110   14.629083    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790186    4.119634   14.644148    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.181031    4.939190   16.947055    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.749760    2.464206   16.962494    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.381428    4.924713   16.964339    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960112    2.439478   16.962618    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542061    4.916076   10.020659    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970158    7.348756   10.011023    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383066    4.916483   10.019325    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799844    7.371421   10.023995    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232826    8.186313   12.301759    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784917    5.764347   12.328280    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375576    8.177364   12.305102    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965686    5.736536   12.297401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390384    6.547196   14.619690    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.820707    8.982801   14.629787    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224818    6.545629   14.615529    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652626    9.005811   14.611781    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374573   -0.001725   16.928126    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.621027    7.395994   16.920733    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.575223    0.002115   16.950303    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806257    7.340291   16.956520    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.342282   -0.006134    9.915395    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.766557    2.478881    9.977560    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.871677   -0.022747    9.897960    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.300497    2.465896    9.847069    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.728007    3.302194   12.284642    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289046    0.778384   12.295028    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.188892    3.295221   12.295440    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.759762    0.796433   12.305907    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.186739    1.626635   14.653314    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628987    4.139978   14.648757    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.720518    1.645335   14.646882    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129200    4.112108   14.643244    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560873    4.911624   16.982099    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.167476    2.455321   16.975188    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715435    4.945785   17.049860    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.256514    2.473810   17.102996    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201999    4.954327    9.991089    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627312    7.352528   10.009273    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706443    4.950647    9.981019    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118803    7.342854   10.012497    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532938    8.188444   12.302394    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128287    5.761255   12.312096    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045074    8.190966   12.317500    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630940    5.778540   12.317694    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034145    6.564726   14.624889    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.441054    8.996605   14.618569    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.530705    6.563787   14.640017    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952796    8.985406   14.629727    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704047   -0.035794   17.102142    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957494    7.353455   16.963736    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.831552   -0.031371   16.970937    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113419    7.399335   16.960019    ( 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 23:04:02  -185.720703  -2.65
iter:   2 23:06:32  -185.469034  -2.91  -2.46
iter:   3 23:09:03  -185.512786c -3.62  -2.73
iter:   4 23:11:40  -185.288421c -4.05  -2.60
iter:   5 23:14:16  -185.273490c -4.70  -3.01
iter:   6 23:16:51  -185.268254c -4.71  -3.23
iter:   7 23:19:24  -185.266948c -4.97  -3.37
iter:   8 23:21:59  -185.266116c -5.36  -3.50
iter:   9 23:24:34  -185.266591c -5.80  -3.57
iter:  10 23:27:27  -185.269688c -5.58  -3.60
iter:  11 23:30:02  -185.265947c -5.55  -3.40
iter:  12 23:32:38  -185.265318c -5.93  -3.75
iter:  13 23:35:29  -185.265371c -6.34  -3.88
iter:  14 23:38:15  -185.265144c -6.58  -3.94
iter:  15 23:40:57  -185.265340c -6.33  -4.03c
iter:  16 23:43:39  -185.265405c -6.28  -4.05c
iter:  17 23:46:19  -185.264986c -6.67  -3.87
iter:  18 23:49:00  -185.264888c -7.04  -4.30c
iter:  19 23:51:37  -185.264921c -7.37  -4.41c
iter:  20 23:54:12  -185.264862c -7.37  -4.48c
iter:  21 23:56:53  -185.264895c -7.49c -4.56c

Converged after 21 iterations.

Dipole moment: (-28.678203, 5.132053, -0.009818) |e|*Ang

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

Kinetic:       -333.169000
Potential:      +57.062889
External:        +0.000000
XC:             +97.160325
Entropy (-ST):   -3.551431
Local:           -4.543394
--------------------------
Free energy:   -187.040611
Extrapolated:  -185.264895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45792    1.43800
  0   478     -0.44644    1.39046
  0   479     -0.42904    1.31432
  0   480     -0.42279    1.28591

  1   477     -0.39587    1.15817
  1   478     -0.37507    1.05545
  1   479     -0.36699    1.01510
  1   480     -0.35351    0.94775


Fermi level: -0.36397

No gap

Forces in eV/Ang:
  0 Pd   -0.02280    0.01859   -0.02498
  1 Pd   -0.01961   -0.00298   -0.02118
  2 Pd    0.00074   -0.00182   -0.04556
  3 Pd    0.02144   -0.01032   -0.00428
  4 Pd    0.04287   -0.01134    0.01631
  5 Pd    0.01312    0.02763   -0.05402
  6 Pd   -0.06029   -0.01030    0.04355
  7 Pd   -0.06876    0.04242    0.04879
  8 Pd   -0.02114    0.03798   -0.00277
  9 Au   -0.02961   -0.03818    0.03874
 10 Pd    0.04087   -0.00355   -0.04177
 11 Pd    0.04748   -0.02262   -0.02249
 12 Pd    0.02395   -0.02797    0.00490
 13 Pd    0.02490    0.00628    0.01233
 14 Pd   -0.00215   -0.00375    0.02846
 15 Pd   -0.01941    0.01029    0.00692
 16 Pd   -0.00393   -0.00233   -0.00105
 17 Pd   -0.00537    0.01281   -0.01562
 18 Pd    0.00629   -0.00825    0.00805
 19 Pd    0.00431    0.00594   -0.02124
 20 Pd   -0.05184    0.02194    0.02233
 21 Pd    0.03541   -0.06449    0.01439
 22 Pd   -0.01079    0.06404    0.04188
 23 Pd   -0.01578    0.00012    0.03479
 24 Pd    0.00686    0.01188    0.04029
 25 Au   -0.06141    0.03538    0.03040
 26 Pd   -0.02661   -0.02524   -0.00953
 27 Pd   -0.00773    0.01351   -0.04142
 28 Pd   -0.00166    0.00332   -0.01005
 29 Pd   -0.00530   -0.01651   -0.00140
 30 Pd   -0.02866    0.00264    0.01107
 31 Pd   -0.02013    0.02195    0.01037
 32 Au    0.03219    0.01309   -0.09440
 33 Pd    0.02077   -0.02523   -0.03733
 34 Au    0.00361    0.01845   -0.06684
 35 Au   -0.00086   -0.00087   -0.07665
 36 Au    0.00309   -0.05003    0.01106
 37 Pd   -0.01694    0.04944   -0.03326
 38 Au    0.02937   -0.03147   -0.01213
 39 Pd    0.07932    0.03719   -0.05102
 40 Au    0.00660   -0.01582   -0.02443
 41 Pd    0.02583   -0.05978    0.05202
 42 Au   -0.03369    0.00664    0.02818
 43 Pd   -0.05355   -0.04346    0.03774
 44 Pd   -0.02509   -0.01067    0.03622
 45 Pd   -0.03318    0.00177    0.02675
 46 Au   -0.00078   -0.02887    0.05222
 47 Au   -0.00204   -0.00749    0.07208
 48 Pd    0.00590   -0.03708   -0.01722
 49 Pd    0.00478    0.01299   -0.06608
 50 Pd   -0.00530   -0.02552   -0.02595
 51 Pd    0.00757    0.03123   -0.04760
 52 Pd    0.04338    0.06017   -0.00164
 53 Pd   -0.04223   -0.04014    0.03209
 54 Pd    0.01569   -0.01790   -0.04302
 55 Pd    0.02929   -0.07178    0.02065
 56 Pd    0.02731   -0.03833    0.01368
 57 Pd    0.06631    0.04253   -0.05112
 58 Au   -0.00470    0.04422    0.01678
 59 Pd   -0.00322    0.06529    0.02754
 60 Au   -0.00786    0.01496    0.07003
 61 Pd    0.00557    0.01448    0.02849
 62 Pd    0.03311    0.02986    0.00626
 63 Pd    0.00163   -0.02507    0.01611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.746810   -0.035437    9.976174    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.176760    2.454705    9.926127    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549614   -0.024179    9.987886    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946216    2.476545   10.013952    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385928    3.266870   12.330797    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970061    0.785305   12.295046    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536142    3.279536   12.329040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.143497    0.809211   12.309667    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538283    1.623953   14.614631    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.969362    4.093264   14.656374    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374001    1.631416   14.616753    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796442    4.098707   14.627134    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.178006    4.944982   16.960314    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.711332    2.469164   16.978206    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360812    4.931386   16.995461    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965223    2.436034   16.988030    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539419    4.915408   10.025225    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978264    7.331922   10.000813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398020    4.919477   10.026123    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805212    7.367814   10.021434    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.249910    8.198773   12.304682    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786102    5.762396   12.343351    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371538    8.182038   12.324361    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957200    5.737120   12.324260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370011    6.555443   14.620653    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.804117    8.999547   14.670707    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226471    6.563621   14.594842    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634190    8.992121   14.580372    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374527   -0.001711   16.922198    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.608073    7.414291   16.890703    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.581940   -0.006440   16.943833    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807880    7.338396   16.962236    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.321746   -0.016750    9.835359    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.761216    2.476173    9.957109    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.867062   -0.018846    9.801611    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.306301    2.470562    9.724396    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.706634    3.280930   12.262912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274926    0.813702   12.243492    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.212683    3.262104   12.262731    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.759727    0.790243   12.240312    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213066    1.649050   14.671936    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660460    4.103207   14.693052    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702052    1.655021   14.706144    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102716    4.109130   14.663364    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.587485    4.911834   17.018753    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.176127    2.442052   16.990142    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.717412    4.958378   17.139499    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.248820    2.477770   17.218395    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195009    4.972746    9.980223    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630941    7.352759    9.991986    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699611    4.966931    9.947311    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113503    7.345245   10.007700    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527650    8.210238   12.276830    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133969    5.766414   12.334355    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041475    8.217130   12.262683    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634325    5.772176   12.312079    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037979    6.541518   14.652514    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452052    8.988102   14.594993    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.542474    6.568702   14.652351    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.978446    8.992584   14.669494    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.711116   -0.045728   17.216423    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960738    7.331339   16.973437    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.821364   -0.041790   16.987862    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100905    7.410470   16.975283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:00:35  -191.780758  -1.44
iter:   2 00:03:07  -186.767115  -1.78  -1.88
iter:   3 00:05:40  -185.520188  -2.75  -2.28
iter:   4 00:08:12  -185.590404  -3.21  -2.44
iter:   5 00:10:48  -185.340865c -3.45  -2.39
iter:   6 00:13:18  -185.195136c -3.48  -2.55
iter:   7 00:15:52  -185.176858c -3.94  -2.75
iter:   8 00:18:25  -185.160367c -3.99  -2.83
iter:   9 00:20:57  -185.156354c -4.40  -2.94
iter:  10 00:23:25  -185.159786c -4.55  -3.03
iter:  11 00:26:19  -185.177147c -4.36  -3.04
iter:  12 00:28:56  -185.154728c -4.67  -3.00
iter:  13 00:31:33  -185.148396c -4.95  -3.20
iter:  14 00:34:05  -185.146505c -5.30  -3.38
iter:  15 00:36:39  -185.147002c -5.57  -3.47
iter:  16 00:39:10  -185.145578c -5.74  -3.52
iter:  17 00:41:43  -185.146467c -5.55  -3.60
iter:  18 00:44:14  -185.145492c -5.57  -3.56
iter:  19 00:46:46  -185.144736c -5.90  -3.67
iter:  20 00:49:18  -185.144456c -6.24  -3.86
iter:  21 00:51:47  -185.144735c -6.31  -3.92
iter:  22 00:54:18  -185.144460c -6.53  -3.99
iter:  23 00:57:01  -185.144623c -6.74  -4.04c
iter:  24 00:59:37  -185.144719c -6.81  -4.10c
iter:  25 01:02:14  -185.144811c -6.89  -4.10c
iter:  26 01:04:51  -185.144811c -6.95  -4.20c
iter:  27 01:07:27  -185.145097c -6.93  -4.29c
iter:  28 01:09:57  -185.144996c -7.22  -4.42c
iter:  29 01:12:28  -185.145093c -7.59c -4.38c

Converged after 29 iterations.

Dipole moment: (-32.550600, 9.005264, -0.010457) |e|*Ang

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

Kinetic:       -350.894665
Potential:      +71.660228
External:        +0.000000
XC:            +100.478081
Entropy (-ST):   -3.518401
Local:           -4.629536
--------------------------
Free energy:   -186.904293
Extrapolated:  -185.145093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46657    1.42551
  0   478     -0.45597    1.38113
  0   479     -0.43395    1.28335
  0   480     -0.43093    1.26940

  1   477     -0.40330    1.13717
  1   478     -0.38666    1.05478
  1   479     -0.37852    1.01413
  1   480     -0.36320    0.93764


Fermi level: -0.37569

No gap

Forces in eV/Ang:
  0 Pd   -0.04284    0.06879    0.08239
  1 Pd   -0.12527   -0.03671    0.17402
  2 Pd   -0.18163    0.07365    0.04774
  3 Pd    0.05526    0.01476    0.10228
  4 Pd   -0.15095    0.00417   -0.12470
  5 Pd   -0.07669    0.30638    0.04739
  6 Pd    0.08066   -0.07845   -0.09306
  7 Pd   -0.05738   -0.04445   -0.14716
  8 Pd    0.22606    0.12063    0.06089
  9 Au   -0.07004   -0.19577    0.05275
 10 Pd   -0.07432   -0.17609   -0.04039
 11 Pd    0.09551    0.19539    0.14481
 12 Pd    0.01229   -0.07365   -0.10968
 13 Pd    0.24972    0.01041   -0.04622
 14 Pd    0.18163   -0.04683   -0.10149
 15 Pd   -0.11039   -0.00668   -0.13898
 16 Pd    0.01037   -0.00105    0.08067
 17 Pd   -0.04235    0.10892    0.08655
 18 Pd   -0.08142   -0.04172    0.09413
 19 Pd   -0.01226    0.05345    0.07983
 20 Pd   -0.28331   -0.05357   -0.06776
 21 Pd    0.06423   -0.06947   -0.05668
 22 Pd    0.00815    0.13639   -0.06549
 23 Pd    0.03347   -0.01353   -0.15426
 24 Pd    0.24429   -0.07468    0.11694
 25 Au   -0.05868   -0.03968   -0.11794
 26 Pd   -0.07950   -0.26414    0.09339
 27 Pd    0.21576    0.16098    0.03331
 28 Pd   -0.01973    0.01009   -0.14009
 29 Pd    0.05565   -0.14132    0.09076
 30 Pd   -0.04910    0.09248    0.05561
 31 Pd   -0.06857   -0.00089   -0.00570
 32 Au    0.20438    0.09829   -0.06337
 33 Pd    0.04162   -0.02108   -0.07250
 34 Au    0.05090   -0.02973    0.08649
 35 Au    0.01960    0.01309    0.12717
 36 Au    0.15996    0.09330   -0.03470
 37 Pd    0.05356   -0.22720    0.11155
 38 Au   -0.07466    0.20305    0.03666
 39 Pd    0.12653    0.06160    0.12456
 40 Au   -0.16151   -0.24856   -0.05844
 41 Pd   -0.19444    0.22072   -0.03541
 42 Au    0.01503   -0.13663   -0.11689
 43 Pd    0.12372    0.00461    0.09608
 44 Pd   -0.25824   -0.04436   -0.05918
 45 Pd   -0.06583    0.08447    0.09564
 46 Au    0.01690   -0.09201   -0.11404
 47 Au   -0.02511   -0.04627   -0.09616
 48 Pd    0.06531   -0.16249    0.02568
 49 Pd   -0.04409   -0.00918   -0.06345
 50 Pd    0.02964   -0.14357    0.12711
 51 Pd    0.07674    0.02423   -0.08553
 52 Pd    0.15196    0.02970    0.04924
 53 Pd   -0.16010   -0.04574   -0.07637
 54 Pd    0.09083   -0.24729    0.20618
 55 Pd    0.07199   -0.07574    0.07271
 56 Pd    0.01655    0.08015   -0.12417
 57 Pd   -0.00755    0.15027   -0.04202
 58 Au   -0.16977    0.06223    0.03954
 59 Pd   -0.18798    0.16428   -0.12079
 60 Au   -0.08110    0.04781   -0.10520
 61 Pd   -0.00110    0.17410    0.09723
 62 Pd    0.10837    0.12304   -0.05038
 63 Pd    0.05657   -0.10502   -0.05120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.739175   -0.026806    9.995040    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.161120    2.453011    9.963610    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534346   -0.011586   10.005638    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947446    2.475667   10.016212    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365568    3.272017   12.316187    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957142    0.807605   12.321875    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554402    3.274005   12.309659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.150366    0.800847   12.291101    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558765    1.629111   14.621757    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.971141    4.085978   14.641595    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361655    1.623770   14.626883    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791302    4.115900   14.641112    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.180491    4.940223   16.949421    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.742903    2.465091   16.965298    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377750    4.925904   16.969892    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961023    2.438863   16.967152    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541590    4.915957   10.021474    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971604    7.345752   10.009202    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385734    4.917017   10.020538    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800802    7.370777   10.023538    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235874    8.188536   12.302281    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785128    5.763999   12.330969    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374856    8.178198   12.308538    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964172    5.736640   12.302194    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386749    6.548668   14.619862    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.817747    8.985789   14.637089    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225113    6.548839   14.611838    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649337    9.003369   14.606177    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374565   -0.001722   16.927068    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618715    7.399259   16.915374    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.576422    0.000588   16.949149    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806547    7.339952   16.957540    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.338618   -0.008028    9.901114    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765604    2.478397    9.973911    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.870854   -0.022051    9.880769    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.301533    2.466729    9.825181    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.724193    3.298400   12.280765    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286526    0.784686   12.285833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.193137    3.289312   12.289604    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.759756    0.795329   12.294203    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.191437    1.630635   14.656637    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634603    4.133417   14.656660    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.717223    1.647064   14.657456    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124474    4.111577   14.646834    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.565621    4.911661   16.988639    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.169020    2.452953   16.977856    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715788    4.948032   17.065854    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.255141    2.474517   17.123586    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200752    4.957614    9.989151    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627959    7.352569   10.006189    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705224    4.953552    9.975005    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117857    7.343280   10.011641    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531995    8.192333   12.297832    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129301    5.762175   12.316068    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044431    8.195634   12.307719    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631544    5.777405   12.316692    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034829    6.560585   14.629818    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.443017    8.995087   14.614362    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.532805    6.564664   14.642217    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957372    8.986687   14.636823    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.705308   -0.037567   17.122533    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958073    7.349509   16.965467    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.829735   -0.033230   16.973957    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111186    7.401322   16.962743    ( 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 01:16:20  -189.354859  -1.65
iter:   2 01:18:57  -186.601897  -1.93  -1.97
iter:   3 01:21:28  -185.400109  -2.89  -2.32
iter:   4 01:24:03  -185.446377  -3.45  -2.61
iter:   5 01:26:38  -185.378082c -3.72  -2.56
iter:   6 01:29:11  -185.304224c -3.87  -2.65
iter:   7 01:31:46  -185.282811c -4.04  -2.82
iter:   8 01:34:21  -185.279814c -4.22  -2.97
iter:   9 01:36:59  -185.277138c -4.75  -3.09
iter:  10 01:39:31  -185.281079c -4.73  -3.17
iter:  11 01:42:01  -185.303201c -4.64  -3.21
iter:  12 01:44:32  -185.277764c -4.85  -3.01
iter:  13 01:47:13  -185.275389c -5.34  -3.39
iter:  14 01:49:46  -185.275668c -5.61  -3.48
iter:  15 01:52:20  -185.275215c -5.66  -3.55
iter:  16 01:54:58  -185.275479c -5.87  -3.64
iter:  17 01:57:31  -185.276280c -5.80  -3.71
iter:  18 02:00:01  -185.275843c -5.89  -3.60
iter:  19 02:02:40  -185.275048c -6.14  -3.76
iter:  20 02:05:22  -185.275222c -6.31  -3.91
iter:  21 02:07:58  -185.274993c -6.42  -3.99
iter:  22 02:10:38  -185.275071c -6.68  -4.06c
iter:  23 02:13:17  -185.274936c -6.80  -4.10c
iter:  24 02:15:56  -185.274977c -6.95  -4.10c
iter:  25 02:18:37  -185.274669c -6.89  -4.14c
iter:  26 02:21:14  -185.274717c -7.12  -4.25c
iter:  27 02:23:55  -185.274555c -7.25  -4.31c
iter:  28 02:26:35  -185.274562c -7.48c -4.38c

Converged after 28 iterations.

Dipole moment: (-29.350429, 5.830766, -0.009498) |e|*Ang

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

Kinetic:       -338.012373
Potential:      +61.127518
External:        +0.000000
XC:             +97.923853
Entropy (-ST):   -3.545389
Local:           -4.540865
--------------------------
Free energy:   -187.047257
Extrapolated:  -185.274562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46063    1.43580
  0   478     -0.44962    1.39016
  0   479     -0.43106    1.30876
  0   480     -0.42564    1.28407

  1   477     -0.39832    1.15422
  1   478     -0.37831    1.05539
  1   479     -0.37020    1.01489
  1   480     -0.35636    0.94575


Fermi level: -0.36722

No gap

Forces in eV/Ang:
  0 Pd   -0.03318    0.03112    0.02083
  1 Pd   -0.04133   -0.00767    0.03721
  2 Pd   -0.04790    0.02942   -0.01703
  3 Pd    0.02146    0.00222    0.01733
  4 Pd   -0.00701   -0.00270   -0.00434
  5 Pd   -0.00676    0.09181   -0.01594
  6 Pd   -0.02503   -0.02586    0.01158
  7 Pd   -0.06799    0.02585    0.00679
  8 Pd    0.03952    0.05791   -0.00121
  9 Au   -0.03599   -0.07629    0.02758
 10 Pd    0.01548   -0.03471   -0.04123
 11 Pd    0.05472    0.02053    0.00483
 12 Pd    0.02614   -0.03736   -0.03107
 13 Pd    0.08006   -0.00050   -0.01316
 14 Pd    0.04373   -0.01694   -0.00036
 15 Pd   -0.03401    0.00372   -0.02658
 16 Pd    0.00177   -0.00689    0.00955
 17 Pd   -0.01000    0.03463    0.00985
 18 Pd   -0.02206   -0.01312    0.01273
 19 Pd   -0.01259    0.01416   -0.00736
 20 Pd   -0.10657    0.00440    0.01908
 21 Pd    0.04268   -0.06920    0.00284
 22 Pd   -0.00705    0.08068    0.01467
 23 Pd   -0.00617   -0.00487   -0.00900
 24 Pd    0.06170   -0.00587    0.04177
 25 Au   -0.06580    0.02234   -0.01399
 26 Pd   -0.03568   -0.08253    0.01056
 27 Pd    0.04309    0.04627   -0.01990
 28 Pd   -0.00013    0.00368   -0.03010
 29 Pd    0.01258   -0.04670    0.02258
 30 Pd   -0.02722    0.02340    0.02212
 31 Pd   -0.02386    0.01172    0.00533
 32 Au    0.06725    0.03685   -0.06309
 33 Pd    0.02270   -0.02125   -0.02222
 34 Au    0.02098    0.00791   -0.00129
 35 Au    0.00832   -0.00113   -0.01112
 36 Au    0.03517   -0.02562    0.00037
 37 Pd    0.00088   -0.01583    0.00826
 38 Au    0.01388    0.01771    0.00389
 39 Pd    0.09069    0.03339    0.01350
 40 Au   -0.03089   -0.06442   -0.03016
 41 Pd   -0.02308    0.00804    0.02162
 42 Au   -0.02898   -0.02324   -0.00600
 43 Pd   -0.01991   -0.02669    0.03340
 44 Pd   -0.07984   -0.01921    0.00473
 45 Pd   -0.04587    0.02337    0.01791
 46 Au   -0.00133   -0.04341   -0.00615
 47 Au   -0.00678   -0.01501    0.01312
 48 Pd    0.01744   -0.06563    0.00014
 49 Pd   -0.00608   -0.00055   -0.05642
 50 Pd    0.01014   -0.05668    0.02102
 51 Pd    0.02875    0.02201   -0.03904
 52 Pd    0.06662    0.05522    0.02221
 53 Pd   -0.06147   -0.04958    0.00807
 54 Pd    0.03614   -0.06267    0.03480
 55 Pd    0.03095   -0.07643    0.04071
 56 Pd    0.02839   -0.01286   -0.02592
 57 Pd    0.05195    0.06869   -0.04280
 58 Au   -0.04274    0.04933    0.00969
 59 Pd   -0.04590    0.08820   -0.02288
 60 Au   -0.02841    0.02716    0.01616
 61 Pd    0.00032    0.05718    0.03185
 62 Pd    0.04611    0.05239   -0.02799
 63 Pd    0.01166   -0.03673   -0.00897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.736209   -0.024184    9.996016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.157740    2.452507    9.965466    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531027   -0.009516   10.003326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949353    2.475665   10.017476    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365775    3.271628   12.316520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957287    0.814525   12.318951    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551541    3.272153   12.311609    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.143900    0.803566   12.292718    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560997    1.633762   14.621551    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.967685    4.080317   14.644558    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363560    1.621344   14.623079    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796215    4.116606   14.640983    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.183099    4.936935   16.947245    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.748930    2.465142   16.964540    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380672    4.924549   16.970793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958337    2.439253   16.965666    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541622    4.915294   10.022242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970918    7.348416   10.009570    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384321    4.916008   10.021664    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799853    7.371865   10.022619    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227118    8.189411   12.304016    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788928    5.757798   12.331528    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374240    8.185374   12.310540    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963191    5.736108   12.302841    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390992    6.548369   14.623696    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.810844    8.989065   14.637921    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222016    6.542500   14.612295    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652165    9.006931   14.603652    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374602   -0.001380   16.924438    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619482    7.395588   16.916466    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.573795    0.002232   16.950681    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804451    7.341319   16.958091    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.344231   -0.005203    9.894008    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767831    2.476065    9.971544    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.872248   -0.020845    9.878532    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.302248    2.466807    9.822072    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725209    3.295035   12.279586    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285908    0.785574   12.284556    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.196399    3.289152   12.288545    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.767913    0.797992   12.292386    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.190949    1.626379   14.655018    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633809    4.131892   14.660240    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.713191    1.644807   14.659950    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121968    4.109470   14.650780    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.559470    4.910123   16.989813    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.164604    2.454393   16.979564    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715562    4.944361   17.067270    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.254761    2.472930   17.126606    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202233    4.952103    9.988968    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627639    7.352798   10.000636    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705707    4.948677    9.975906    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120183    7.345753   10.008074    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537422    8.197941   12.298571    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124283    5.757913   12.317661    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047606    8.191445   12.308386    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634302    5.769816   12.319774    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037779    6.558419   14.629005    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448029    9.000710   14.610118    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.529644    6.568250   14.643562    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954882    8.995292   14.636796    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703107   -0.034871   17.125789    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958246    7.353815   16.968391    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.833825   -0.028623   16.971829    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111761    7.398204   16.962324    ( 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 02:30:21  -185.701008  -2.92
iter:   2 02:32:52  -187.090587  -2.83  -2.52
iter:   3 02:35:25  -185.570198  -3.11  -2.21
iter:   4 02:38:00  -185.300651  -4.13  -2.58
iter:   5 02:40:36  -185.294866c -4.88  -3.21
iter:   6 02:43:22  -185.291032c -5.03  -3.35
iter:   7 02:46:02  -185.288984c -5.02  -3.47
iter:   8 02:48:44  -185.289184c -5.42  -3.63
iter:   9 02:51:21  -185.289077c -5.97  -3.70
iter:  10 02:54:01  -185.288412c -6.19  -3.64
iter:  11 02:56:43  -185.288422c -5.95  -3.82
iter:  12 02:59:29  -185.288263c -6.37  -3.99
iter:  13 03:02:12  -185.288275c -6.71  -4.07c
iter:  14 03:04:57  -185.288338c -6.91  -4.13c
iter:  15 03:07:40  -185.288414c -6.58  -4.17c
iter:  16 03:10:24  -185.288200c -6.72  -3.91
iter:  17 03:13:06  -185.288112c -7.03  -4.24c
iter:  18 03:15:50  -185.288044c -7.26  -4.43c
iter:  19 03:18:33  -185.288042c -7.52c -4.50c

Converged after 19 iterations.

Dipole moment: (-29.400960, 5.438513, -0.009157) |e|*Ang

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

Kinetic:       -337.617420
Potential:      +60.714864
External:        +0.000000
XC:             +97.941442
Entropy (-ST):   -3.543508
Local:           -4.555175
--------------------------
Free energy:   -187.059796
Extrapolated:  -185.288042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46077    1.43941
  0   478     -0.44885    1.39007
  0   479     -0.43024    1.30849
  0   480     -0.42477    1.28351

  1   477     -0.39715    1.15220
  1   478     -0.37734    1.05432
  1   479     -0.36917    1.01351
  1   480     -0.35544    0.94490


Fermi level: -0.36647

No gap

Forces in eV/Ang:
  0 Pd   -0.01808    0.01920   -0.01468
  1 Pd   -0.01593   -0.00746    0.00493
  2 Pd   -0.00326    0.00574    0.00300
  3 Pd    0.01149   -0.00453    0.01104
  4 Pd    0.01195    0.00634   -0.00127
  5 Pd    0.00047    0.00831   -0.04347
  6 Pd   -0.01520   -0.00169    0.00348
  7 Pd   -0.01649    0.01583    0.00835
  8 Pd   -0.00998   -0.00455    0.01216
  9 Au    0.00803    0.01828    0.02374
 10 Pd    0.01974   -0.01097   -0.02310
 11 Pd    0.00269   -0.01415    0.00629
 12 Pd    0.01615   -0.01730    0.00323
 13 Pd    0.03160    0.00057   -0.00737
 14 Pd    0.00605   -0.01357   -0.01305
 15 Pd   -0.00808   -0.00068   -0.01206
 16 Pd   -0.00190    0.00312    0.02189
 17 Pd   -0.00495    0.01570    0.01605
 18 Pd   -0.00681   -0.00183    0.02715
 19 Pd    0.00352   -0.00327    0.01876
 20 Pd   -0.02268   -0.00347    0.00037
 21 Pd    0.00408   -0.01969   -0.01857
 22 Pd   -0.00365    0.00266    0.01215
 23 Pd   -0.00067    0.01140    0.02687
 24 Pd   -0.01218   -0.01676    0.02726
 25 Au    0.01964    0.00027    0.01789
 26 Pd   -0.00066    0.00909    0.00950
 27 Pd   -0.00772   -0.00096   -0.02638
 28 Pd   -0.00421   -0.00359   -0.04168
 29 Pd    0.00425   -0.02033   -0.01299
 30 Pd   -0.02015    0.00291   -0.00746
 31 Pd   -0.01288    0.01861    0.00118
 32 Au    0.01577    0.00049   -0.03311
 33 Pd    0.02334   -0.00645   -0.03379
 34 Au    0.01697    0.00332   -0.03674
 35 Au   -0.00341   -0.00230   -0.03856
 36 Au    0.01653   -0.02175    0.03567
 37 Pd   -0.00075    0.02055   -0.00462
 38 Au    0.00190   -0.00578    0.00656
 39 Pd    0.03239    0.02674   -0.03177
 40 Au   -0.02633    0.01192   -0.02992
 41 Pd    0.00087   -0.02527    0.01274
 42 Au   -0.00014    0.02657   -0.00628
 43 Pd   -0.02270   -0.02863    0.02491
 44 Pd   -0.03008    0.00357    0.00879
 45 Pd   -0.03079    0.00086    0.03574
 46 Au   -0.00928   -0.01874    0.02057
 47 Au   -0.00529   -0.00619    0.03569
 48 Pd    0.01151   -0.02751   -0.00781
 49 Pd   -0.00382    0.01200   -0.00279
 50 Pd    0.00739   -0.01467    0.00356
 51 Pd    0.00978    0.00980   -0.01711
 52 Pd    0.03483   -0.00572   -0.00474
 53 Pd   -0.01607   -0.00948   -0.00598
 54 Pd   -0.01260   -0.02920   -0.01957
 55 Pd    0.01655   -0.00123    0.00406
 56 Pd   -0.01075    0.01773   -0.00473
 57 Pd    0.00595    0.01822   -0.02322
 58 Au    0.02910    0.01733    0.00336
 59 Pd   -0.02533    0.00379    0.00400
 60 Au   -0.00326    0.00935    0.03586
 61 Pd   -0.00230    0.01987    0.01554
 62 Pd    0.01281    0.01808    0.00920
 63 Pd    0.00523   -0.01158   -0.00513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.733151   -0.021030    9.993439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.155169    2.451241    9.964194    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.529340   -0.008476   10.001422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951743    2.475488   10.020098    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367959    3.271877   12.317449    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958370    0.818266   12.309382    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547511    3.271190   12.314235    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137962    0.807288   12.295141    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560284    1.635212   14.622516    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.966531    4.080219   14.650646    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367452    1.618542   14.617086    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799702    4.114552   14.641423    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.186107    4.933415   16.946893    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.753843    2.465657   16.964085    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382236    4.922422   16.971518    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956001    2.438796   16.964779    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541301    4.915233   10.026398    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970542    7.350808   10.011686    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383462    4.915383   10.026815    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800066    7.371890   10.025109    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219897    8.190024   12.304639    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791593    5.752170   12.330281    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373318    8.190006   12.314010    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962089    5.737206   12.308225    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390933    6.545964   14.629564    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.808173    8.992189   14.643827    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220342    6.540558   14.612502    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652382    9.008258   14.596501    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374028   -0.001674   16.916240    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619572    7.392003   16.912955    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.570400    0.003187   16.950051    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801755    7.343947   16.958958    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.348279   -0.004120    9.879374    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.771619    2.473799    9.963990    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.875014   -0.019738    9.865110    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.302909    2.467176    9.805909    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725837    3.289298   12.280311    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284584    0.790718   12.279241    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.200992    3.286472   12.285722    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.776429    0.801958   12.281968    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.189467    1.626828   14.652375    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634988    4.125950   14.667403    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708898    1.646679   14.665934    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116602    4.105404   14.658686    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.553467    4.909698   16.994043    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.158789    2.454459   16.986612    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.714528    4.940862   17.077653    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.253095    2.471245   17.141930    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204193    4.946705    9.987200    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626974    7.354187    9.996125    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706565    4.945020    9.974898    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122652    7.348356   10.003767    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544712    8.201858   12.295980    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119711    5.755099   12.319006    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047757    8.186737   12.302702    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638265    5.765082   12.321605    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038268    6.558313   14.629689    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451515    9.005671   14.602962    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531938    6.572062   14.645902    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951983    9.001859   14.640146    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701716   -0.032723   17.141214    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958223    7.357533   16.973098    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837010   -0.024373   16.972914    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111873    7.395822   16.962241    ( 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 03:22:24  -185.557534  -2.89
iter:   2 03:25:05  -185.693537  -3.13  -2.60
iter:   3 03:27:43  -185.717378c -3.39  -2.55
iter:   4 03:30:20  -185.306953c -4.01  -2.48
iter:   5 03:33:00  -185.301761c -4.84  -3.21
iter:   6 03:35:38  -185.297242c -4.83  -3.34
iter:   7 03:38:17  -185.296203c -5.10  -3.48
iter:   8 03:40:56  -185.295778c -5.72  -3.61
iter:   9 03:43:54  -185.296199c -5.94  -3.67
iter:  10 03:46:35  -185.296885c -5.81  -3.65
iter:  11 03:49:09  -185.295753c -5.84  -3.66
iter:  12 03:51:45  -185.295459c -6.45  -3.96
iter:  13 03:54:22  -185.295590c -6.76  -4.04c
iter:  14 03:56:53  -185.295492c -6.95  -4.08c
iter:  15 03:59:29  -185.295472c -6.73  -4.15c
iter:  16 04:02:04  -185.295639c -6.80  -4.13c
iter:  17 04:04:37  -185.295376c -6.99  -4.11c
iter:  18 04:07:04  -185.295302c -7.14  -4.41c
iter:  19 04:09:40  -185.295345c -7.50c -4.50c

Converged after 19 iterations.

Dipole moment: (-29.153000, 5.289622, -0.008741) |e|*Ang

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

Kinetic:       -340.025494
Potential:      +62.725108
External:        +0.000000
XC:             +98.335310
Entropy (-ST):   -3.539505
Local:           -4.560517
--------------------------
Free energy:   -187.065098
Extrapolated:  -185.295345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46292    1.44202
  0   478     -0.45028    1.38980
  0   479     -0.43154    1.30755
  0   480     -0.42546    1.27981

  1   477     -0.39752    1.14670
  1   478     -0.37846    1.05242
  1   479     -0.37061    1.01319
  1   480     -0.35663    0.94336


Fermi level: -0.36797

No gap

Forces in eV/Ang:
  0 Pd    0.00443    0.00069   -0.00860
  1 Pd    0.00605   -0.00197    0.00220
  2 Pd    0.00331    0.00045    0.01202
  3 Pd    0.00031    0.00453   -0.00471
  4 Pd    0.00233    0.00618    0.00547
  5 Pd    0.00806   -0.02819   -0.01603
  6 Pd    0.01586    0.01376    0.01376
  7 Pd    0.01683   -0.01633    0.00787
  8 Pd   -0.00317   -0.01461    0.00313
  9 Au    0.00544    0.00617   -0.01104
 10 Pd   -0.01651    0.01160   -0.02211
 11 Pd   -0.01729   -0.00681   -0.00489
 12 Pd   -0.00514    0.01097    0.01459
 13 Pd   -0.00604   -0.00934   -0.00617
 14 Pd   -0.00254   -0.00464   -0.00224
 15 Pd    0.00512   -0.01038   -0.00954
 16 Pd    0.00090    0.00412    0.01952
 17 Pd    0.00689   -0.00014    0.01094
 18 Pd   -0.00393    0.00148    0.01332
 19 Pd   -0.00236   -0.00710    0.01617
 20 Pd    0.01518   -0.00738   -0.00217
 21 Pd   -0.00741    0.01298    0.00229
 22 Pd    0.00821   -0.02166    0.02073
 23 Pd    0.00242    0.00467    0.02321
 24 Pd   -0.00278    0.01027   -0.00032
 25 Au    0.01071   -0.00913   -0.00315
 26 Pd    0.00851    0.01796   -0.00217
 27 Pd   -0.01265   -0.00788   -0.02703
 28 Pd   -0.00275   -0.00773   -0.03589
 29 Pd   -0.00099    0.00041   -0.01077
 30 Pd    0.00429   -0.00302   -0.00144
 31 Pd    0.00366   -0.00369    0.01066
 32 Au   -0.00534   -0.01142    0.00155
 33 Pd    0.00693    0.01160   -0.02561
 34 Au    0.00992   -0.00683   -0.01781
 35 Au    0.00077    0.00431   -0.00990
 36 Au    0.00049    0.01148    0.02347
 37 Pd    0.00889   -0.00155   -0.00156
 38 Au   -0.00608    0.01898    0.00024
 39 Pd   -0.02309   -0.01617   -0.04054
 40 Au   -0.00626    0.01746   -0.01181
 41 Pd   -0.00507    0.00824   -0.00164
 42 Au    0.00980   -0.00759    0.00347
 43 Pd    0.01283    0.01612    0.01013
 44 Pd   -0.00231    0.01195    0.00231
 45 Pd   -0.00550   -0.01008    0.03508
 46 Au   -0.01276    0.00547    0.00467
 47 Au   -0.00381   -0.00836    0.01312
 48 Pd    0.00970    0.00288   -0.00833
 49 Pd   -0.00251   -0.00067    0.01939
 50 Pd    0.00784    0.00855    0.00802
 51 Pd    0.00196   -0.00968   -0.00154
 52 Pd   -0.01178   -0.02211   -0.00702
 53 Pd    0.02156    0.01215    0.00702
 54 Pd   -0.00651    0.01955   -0.02447
 55 Pd   -0.01338    0.01748   -0.00482
 56 Pd   -0.00349    0.01454    0.00088
 57 Pd   -0.01436   -0.02280   -0.02002
 58 Au   -0.00347   -0.00529   -0.00924
 59 Pd    0.00620   -0.01753    0.00258
 60 Au    0.00162    0.00216    0.00905
 61 Pd   -0.00751    0.00235    0.00944
 62 Pd   -0.01834   -0.00711    0.00703
 63 Pd    0.00110    0.01450   -0.01363

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    86.903    86.903   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    347.554   347.554   1.1% |
Hamiltonian:                                45.591     0.202   0.0% |
 Atomic:                                    10.573     7.992   0.0% |
  XC Correction:                             2.582     2.582   0.0% |
 Calculate atomic Hamiltonians:             26.194    26.194   0.1% |
 Communicate:                                0.075     0.075   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.108     0.108   0.0% |
 XC 3D grid:                                 8.438     8.438   0.0% |
LCAO initialization:                       263.779     0.400   0.0% |
 LCAO eigensolver:                          10.063     0.003   0.0% |
  Calculate projections:                     0.109     0.109   0.0% |
  DenseAtomicCorrection:                     0.106     0.106   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.288     1.288   0.0% |
  Potential matrix:                          8.443     8.443   0.0% |
  Sum over cells:                            0.099     0.099   0.0% |
 LCAO to grid:                             251.071   251.071   0.8% |
 Set positions (LCAO WFS):                   2.245     0.484   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.315     1.315   0.0% |
  ST tci:                                    0.352     0.352   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                1.117     1.117   0.0% |
Redistribute:                                0.092     0.092   0.0% |
SCF-cycle:                               32144.519  1954.291   5.9% |-|
 Davidson:                               26910.501  5401.213  16.4% |------|
  Apply H:                                2177.964  2133.662   6.5% |--|
   HMM T:                                   44.302    44.302   0.1% |
  Subspace diag:                          4173.234     0.064   0.0% |
   calc_h_matrix:                         2857.196   771.001   2.3% ||
    Apply H:                              2086.196  2041.104   6.2% |-|
     HMM T:                                 45.092    45.092   0.1% |
   diagonalize:                            130.225   130.225   0.4% |
   rotate_psi:                            1185.749  1185.749   3.6% ||
  calc. matrices:                         9257.022  4981.553  15.1% |-----|
   Apply H:                               4275.469  4186.962  12.7% |----|
    HMM T:                                  88.507    88.507   0.3% |
  diagonalize:                            3393.910  3393.910  10.3% |---|
  rotate_psi:                             2507.158  2507.158   7.6% |--|
 Density:                                 2160.760     0.014   0.0% |
  Atomic density matrices:                   5.513     5.513   0.0% |
  Mix:                                     810.783   810.783   2.5% ||
  Multipole moments:                         0.262     0.262   0.0% |
  Pseudo density:                         1344.188  1344.176   4.1% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                             1027.540     4.449   0.0% |
  Atomic:                                  172.832   115.610   0.4% |
   XC Correction:                           57.222    57.222   0.2% |
  Calculate atomic Hamiltonians:           641.901   641.901   1.9% ||
  Communicate:                               0.184     0.184   0.0% |
  Poisson:                                   2.408     2.408   0.0% |
  XC 3D grid:                              205.767   205.767   0.6% |
 Orthonormalize:                            91.428     0.005   0.0% |
  calc_s_matrix:                            16.381    16.381   0.0% |
  inverse-cholesky:                          1.539     1.539   0.0% |
  projections:                              49.371    49.371   0.1% |
  rotate_psi_s:                             24.133    24.133   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     122.392   122.392   0.4% |
-------------------------------------------------------------------
Total:                                             33011.950 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 04:10:24 2023
