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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 13:24:17 2023
Arch:   x86_64
Pid:    33646
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.15 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 13:32:36  -239.300052
iter:   2 13:35:45  -223.124993  -1.32  -1.20
iter:   3 13:39:00  -238.396921  -1.27  -1.27
iter:   4 13:42:09  -209.770299  -1.11  -1.25
iter:   5 13:45:18  -200.635317  -0.82  -1.41
iter:   6 13:48:29  -192.514608  -1.89  -1.72
iter:   7 13:51:43  -187.995107  -2.11  -1.79
iter:   8 13:54:53  -186.389785  -2.30  -1.85
iter:   9 13:58:07  -186.299567  -2.05  -1.94
iter:  10 14:01:20  -186.360874c -2.73  -2.06
iter:  11 14:04:35  -185.339962  -3.05  -2.03
iter:  12 14:07:50  -185.136981  -3.24  -2.16
iter:  13 14:11:05  -184.941884c -3.11  -2.27
iter:  14 14:14:19  -184.891417c -3.42  -2.46
iter:  15 14:17:35  -184.907979c -3.67  -2.56
iter:  16 14:20:49  -185.064554c -3.66  -2.59
iter:  17 14:24:01  -184.790561c -3.77  -2.51
iter:  18 14:27:14  -184.770654c -3.84  -2.79
iter:  19 14:30:25  -184.754683c -4.33  -2.97
iter:  20 14:33:40  -184.751386c -4.73  -3.10
iter:  21 14:36:51  -184.750761c -4.99  -3.18
iter:  22 14:40:17  -184.774610c -4.62  -3.21
iter:  23 14:44:11  -184.748290c -4.94  -3.05
iter:  24 14:47:33  -184.747724c -5.41  -3.36
iter:  25 14:50:52  -184.747381c -5.67  -3.44
iter:  26 14:54:14  -184.747741c -5.91  -3.55
iter:  27 14:57:30  -184.747467c -6.04  -3.61
iter:  28 15:00:47  -184.748505c -5.88  -3.70
iter:  29 15:04:02  -184.747523c -5.94  -3.70
iter:  30 15:07:27  -184.747293c -6.16  -3.75
iter:  31 15:10:53  -184.747238c -6.23  -3.99
iter:  32 15:14:13  -184.747229c -6.66  -4.13c
iter:  33 15:17:32  -184.747129c -6.99  -4.20c
iter:  34 15:20:55  -184.747167c -7.18  -4.26c
iter:  35 15:24:21  -184.746942c -7.06  -4.31c
iter:  36 15:27:46  -184.747028c -7.33  -4.30c
iter:  37 15:31:09  -184.746951c -7.54c -4.48c

Converged after 37 iterations.

Dipole moment: (-29.264805, 0.022169, -0.003762) |e|*Ang

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

Kinetic:       -309.382487
Potential:      +41.346985
External:        +0.000000
XC:             +89.253282
Entropy (-ST):   -3.467744
Local:           -4.230859
--------------------------
Free energy:   -186.480824
Extrapolated:  -184.746951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43477    1.43172
  0   476     -0.42382    1.38617
  0   477     -0.39996    1.28028
  0   478     -0.38518    1.21087

  1   475     -0.36915    1.13315
  1   476     -0.34757    1.02601
  1   477     -0.33826    0.97948
  1   478     -0.33081    0.94231


Fermi level: -0.34236

No gap

Forces in eV/Ang:
  0 Pd   -0.16374   -0.16428   -0.08918
  1 Pd    0.05065    0.21177   -0.08746
  2 Au    0.12831   -0.06993   -0.57893
  3 Pd    0.11017    0.11426    0.03440
  4 Pd   -0.02356   -0.20963   -0.08592
  5 Pd    0.29274    0.12746    0.03178
  6 Pd    0.00415   -0.05811   -0.25554
  7 Au   -0.15406    0.06791    0.19658
  8 Pd   -0.02385    0.01435   -0.07387
  9 Au    0.04613   -0.23834   -0.06204
 10 Pd    0.07465   -0.09799   -0.22936
 11 Pd    0.22634    0.08775   -0.21355
 12 Pd    0.25426   -0.01885   -0.02203
 13 Au    0.11034   -0.18514    0.44173
 14 Au    0.01840   -0.09440    0.64955
 15 Pd   -0.09798   -0.09567    0.12948
 16 Pd   -0.07220   -0.07110   -0.01741
 17 Pd    0.01023    0.11516   -0.00774
 18 Pd    0.06886   -0.04045   -0.03476
 19 Pd   -0.06352   -0.13902    0.05957
 20 Pd    0.00629   -0.32032    0.05262
 21 Pd    0.11208    0.17152    0.01978
 22 Pd   -0.03838   -0.00198    0.03783
 23 Au    0.02324    0.13741   -0.21824
 24 Pd    0.17270    0.20095   -0.36791
 25 Pd   -0.26761   -0.00869   -0.25322
 26 Pd   -0.12527   -0.21420   -0.23936
 27 Au    0.07624    0.11487   -0.23446
 28 Pd    0.15459   -0.04266    0.07520
 29 Pd    0.10055   -0.16032    0.18633
 30 Au   -0.02131    0.24295    0.61229
 31 Au    0.19848   -0.02083    0.47996
 32 Pd    0.15582    0.02558    0.08874
 33 Pd   -0.22554   -0.06485   -0.05966
 34 Pd   -0.06190   -0.13772    0.07108
 35 Au    0.10363   -0.07272   -0.61571
 36 Pd    0.12665    0.14756    0.04991
 37 Pd   -0.08059   -0.29046    0.20311
 38 Au   -0.15475    0.09339    0.21486
 39 Pd   -0.08857   -0.15538    0.07607
 40 Pd    0.11261   -0.15639   -0.07401
 41 Pd   -0.14503   -0.09263    0.07178
 42 Pd   -0.16483   -0.11097    0.08311
 43 Au   -0.15254   -0.19101    0.04138
 44 Pd   -0.19517   -0.02678    0.20871
 45 Pd   -0.08741    0.00248    0.03926
 46 Pd   -0.08313   -0.03563    0.13988
 47 Pd    0.09923   -0.00122   -0.11174
 48 Pd   -0.08947    0.21614   -0.05664
 49 Pd    0.08152   -0.12660    0.11042
 50 Pd    0.09306    0.13075    0.08604
 51 Pd   -0.01684    0.02549    0.10840
 52 Pd   -0.06921    0.17936    0.05241
 53 Pd   -0.11933    0.05511   -0.29431
 54 Pd    0.10141    0.03119   -0.24358
 55 Pd   -0.01066    0.12179   -0.11690
 56 Au   -0.00547   -0.00992   -0.00747
 57 Pd    0.25873    0.14565   -0.12730
 58 Pd   -0.03408    0.31257   -0.06924
 59 Pd   -0.04767    0.14253   -0.19163
 60 Pd   -0.12946    0.25992   -0.05688
 61 Au   -0.31697    0.18526    0.45814
 62 Pd   -0.01928   -0.02998   -0.08729
 63 Pd   -0.03379    0.07151    0.07028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685898   -0.016428    9.991082    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126101    2.478549    9.991254    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552632   -0.006993    9.942107    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969582    2.468798   10.003440    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374973    3.255533   12.308240    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987839    0.831870   12.320011    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540215    3.270685   12.291279    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.105630    0.825915   12.336491    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537416    1.639683   14.626279    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.963178    4.071786   14.627461    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384795    1.628449   14.610729    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.818728    4.104395   14.612310    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240284    4.912859   16.948295    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807127    2.438859   16.994671    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379170    4.905304   17.015453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948767    2.447806   16.963446    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532581    4.907634    9.998259    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959588    7.383632    9.999226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384216    4.910699    9.996524    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789742    7.358214   10.005957    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215487    8.159208   12.322095    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807302    5.751020   12.318810    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373491    8.191043   12.320616    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.960889    5.747609   12.295009    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394600    6.573087   14.596874    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.769333    9.009495   14.608343    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202331    6.531572   14.609730    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.641247    9.021851   14.610219    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392789   -0.004266   16.958018    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643678    7.356084   16.969130    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.537670    0.024295   17.011727    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815942    7.370034   16.998494    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392911    0.002558   10.008874    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.773540    2.450887    9.994034    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858553   -0.013772   10.007108    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.293870    2.450100    9.938429    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714937    3.291252   12.321823    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275449    0.790078   12.337143    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.199383    3.285835   12.338318    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787237    0.803586   12.324440    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226119    1.622609   14.626265    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.619120    4.086357   14.640843    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685788    1.627151   14.641976    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.105782    4.076519   14.637803    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520284    4.912066   16.971369    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112295    2.457620   16.954424    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693958    4.911181   16.964485    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293431    2.457250   16.939324    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205911    4.936358    9.994336    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641775    7.359456   10.011042    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711577    4.927819   10.008604    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119352    7.374665   10.010840    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532880    8.209176   12.322074    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109103    5.739379   12.287402    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062528    8.194359   12.292474    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632557    5.746047   12.305142    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051840    6.552000   14.632919    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.497025    9.024929   14.620935    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536393    6.584249   14.626741    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953798    9.024617   14.614502    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689326    0.025992   16.944810    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.926868    7.390642   16.996311    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862815   -0.002998   16.941768    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117657    7.379268   16.957525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:36:08  -194.345937  -1.56
iter:   2 15:39:32  -220.548492  -1.39  -1.85
iter:   3 15:42:53  -187.891030  -1.97  -1.59
iter:   4 15:46:14  -185.545939  -2.50  -2.16
iter:   5 15:49:33  -185.228473  -3.10  -2.43
iter:   6 15:52:54  -185.180881c -3.27  -2.57
iter:   7 15:56:15  -185.178028c -3.72  -2.61
iter:   8 15:59:38  -185.099429c -3.67  -2.63
iter:   9 16:03:00  -185.044323c -3.97  -2.76
iter:  10 16:06:24  -185.039745c -4.35  -3.00
iter:  11 16:09:43  -185.035587c -4.87  -3.09
iter:  12 16:13:04  -185.032985c -4.98  -3.16
iter:  13 16:16:24  -185.032900c -4.66  -3.25
iter:  14 16:19:46  -185.041016c -5.09  -3.36
iter:  15 16:23:05  -185.033341c -5.06  -3.24
iter:  16 16:26:25  -185.030843c -5.67  -3.40
iter:  17 16:29:46  -185.030064c -5.63  -3.63
iter:  18 16:33:08  -185.029504c -5.77  -3.73
iter:  19 16:36:33  -185.029428c -6.07  -3.84
iter:  20 16:39:55  -185.030149c -6.10  -3.91
iter:  21 16:43:17  -185.029423c -6.49  -3.86
iter:  22 16:46:39  -185.029552c -6.52  -3.95
iter:  23 16:50:14  -185.029605c -6.51  -4.11c
iter:  24 16:53:36  -185.029609c -6.99  -4.23c
iter:  25 16:56:58  -185.029652c -7.22  -4.26c
iter:  26 17:00:19  -185.029797c -7.20  -4.30c
iter:  27 17:03:41  -185.029628c -6.97  -4.30c
iter:  28 17:07:05  -185.029770c -7.08  -4.13c
iter:  29 17:10:34  -185.029803c -7.57c -4.52c

Converged after 29 iterations.

Dipole moment: (-31.052827, -0.203148, -0.014178) |e|*Ang

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

Kinetic:       -323.853124
Potential:      +53.390122
External:        +0.000000
XC:             +91.431953
Entropy (-ST):   -3.473165
Local:           -4.262170
--------------------------
Free energy:   -186.766385
Extrapolated:  -185.029803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44258    1.43733
  0   476     -0.43204    1.39376
  0   477     -0.40566    1.27692
  0   478     -0.39040    1.20508

  1   475     -0.37774    1.14374
  1   476     -0.35735    1.04278
  1   477     -0.34454    0.97876
  1   478     -0.33879    0.95002


Fermi level: -0.34879

No gap

Forces in eV/Ang:
  0 Pd   -0.00903   -0.05171    0.00950
  1 Pd    0.02073    0.00477   -0.04369
  2 Au    0.01167   -0.00525   -0.15389
  3 Pd    0.02415    0.02204   -0.04864
  4 Pd    0.00181    0.02632   -0.04484
  5 Pd   -0.07189   -0.03753   -0.15519
  6 Pd    0.01363    0.02331   -0.08114
  7 Au    0.07901   -0.03463   -0.21356
  8 Pd   -0.02709   -0.09648    0.04819
  9 Au    0.07076    0.11105    0.07443
 10 Pd    0.14901    0.02598    0.08422
 11 Pd   -0.10033   -0.01209    0.18000
 12 Pd    0.06419   -0.03942   -0.01632
 13 Au    0.03282   -0.01921    0.14241
 14 Au   -0.00702    0.02081    0.18544
 15 Pd    0.00412   -0.02465    0.03617
 16 Pd    0.01045    0.00701   -0.08069
 17 Pd   -0.02385    0.04235   -0.03235
 18 Pd    0.03579   -0.01995   -0.02223
 19 Pd   -0.03765   -0.01663    0.02046
 20 Pd    0.00957    0.07765   -0.09648
 21 Pd   -0.03244   -0.00878   -0.09713
 22 Pd   -0.02059    0.03799   -0.11304
 23 Au   -0.04270   -0.02897   -0.03870
 24 Pd   -0.04028   -0.00652    0.16142
 25 Pd    0.02588   -0.03310    0.14122
 26 Pd    0.00832    0.02579    0.06051
 27 Au   -0.08345   -0.02999    0.10490
 28 Pd    0.02091   -0.06000   -0.02916
 29 Pd    0.03694    0.01607    0.00868
 30 Au    0.00936   -0.00967    0.21474
 31 Au    0.00187    0.03424    0.15063
 32 Pd    0.05813    0.01749   -0.00132
 33 Pd    0.00599   -0.02681    0.00215
 34 Pd   -0.03017   -0.01630    0.04570
 35 Au   -0.04137    0.00048   -0.16006
 36 Pd   -0.12376    0.00771   -0.07219
 37 Pd   -0.05844    0.07266   -0.11474
 38 Au    0.10926   -0.09364   -0.24344
 39 Pd    0.05568   -0.00075   -0.02151
 40 Pd   -0.03529   -0.00069    0.04989
 41 Pd    0.00975   -0.02994    0.01107
 42 Pd   -0.07391   -0.00720    0.02395
 43 Au    0.01131    0.03822    0.00303
 44 Pd   -0.07194    0.00093    0.02102
 45 Pd   -0.04389    0.02196    0.04909
 46 Pd   -0.01534   -0.00983    0.08458
 47 Pd    0.01619    0.00612   -0.02924
 48 Pd   -0.02392    0.00109   -0.00495
 49 Pd    0.03065   -0.02222    0.00884
 50 Pd   -0.01129    0.02581   -0.00908
 51 Pd    0.04442    0.02263   -0.01041
 52 Pd   -0.03120    0.00200   -0.02273
 53 Pd    0.01450    0.03118   -0.00371
 54 Pd    0.02690   -0.00375   -0.05135
 55 Pd    0.03989   -0.02993   -0.02452
 56 Au   -0.00848    0.01675   -0.01567
 57 Pd    0.02038    0.02253   -0.02160
 58 Pd    0.05931   -0.00415   -0.01431
 59 Pd    0.01507   -0.05986    0.06484
 60 Pd   -0.03670    0.03120   -0.05029
 61 Au    0.03455    0.00746    0.15182
 62 Pd   -0.00450    0.01516   -0.04573
 63 Pd   -0.08267    0.02348    0.02344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682533   -0.024288    9.990766    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129028    2.482175    9.985370    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555751   -0.008576    9.917385    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973747    2.472802    9.998832    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374817    3.255209   12.302258    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984596    0.829803   12.304159    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541710    3.272279   12.278977    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.111667    0.823275   12.316932    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534215    1.629748   14.630257    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.971300    4.079949   14.634373    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.401566    1.629736   14.616204    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811516    4.104419   14.628089    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250784    4.908436   16.946254    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.812206    2.434108   17.016163    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378703    4.906101   17.044534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947755    2.443802   16.969159    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532614    4.907322    9.989516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957230    7.389784    9.995710    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388994    4.908005    9.993674    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784846    7.354415   10.008988    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216586    8.162650   12.312725    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805543    5.752626   12.308888    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370760    8.195008   12.309286    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.956741    5.746589   12.287720    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392911    6.575365   14.608423    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.768108    9.005886   14.619459    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201358    6.531126   14.612562    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633596    9.020391   14.617792    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397267   -0.011206   16.956061    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649045    7.355410   16.972791    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.538340    0.026861   17.043341    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.819066    7.373327   17.021414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.401322    0.004774   10.010043    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770844    2.447112    9.993381    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854467   -0.017517   10.012962    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.291048    2.449078    9.912516    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703789    3.294239   12.314968    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268115    0.793435   12.328073    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208590    3.277365   12.315886    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791786    0.801216   12.323300    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224069    1.620230   14.630420    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.618007    4.081842   14.643066    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.675585    1.624757   14.645720    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.104721    4.077721   14.638733    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.509840    4.911770   16.976657    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106390    2.459966   16.960165    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691119    4.909622   16.975443    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296597    2.457876   16.934601    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202076    4.939661    9.992981    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.646201    7.355252   10.013601    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711763    4.932461   10.008918    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123774    7.377421   10.011344    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528578    8.212032   12.320457    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108868    5.743471   12.282671    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066852    8.194426   12.283482    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636595    5.744695   12.300839    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.050868    6.553616   14.631160    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.502984    9.029446   14.616786    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542127    6.588423   14.624215    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954680    9.020424   14.618494    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.683557    0.033107   16.938682    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.925826    7.394159   17.019034    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862057   -0.001846   16.935671    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108465    7.382791   16.961027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:15:24  -187.310309  -2.33
iter:   2 17:18:43  -196.329949  -1.99  -2.14
iter:   3 17:22:04  -185.784709  -2.43  -1.84
iter:   4 17:25:30  -185.157626  -3.23  -2.49
iter:   5 17:28:54  -185.112156  -3.82  -2.86
iter:   6 17:32:18  -185.100227c -4.33  -2.98
iter:   7 17:35:40  -185.093079c -4.81  -3.10
iter:   8 17:39:04  -185.088600c -4.68  -3.21
iter:   9 17:42:30  -185.085857c -4.95  -3.35
iter:  10 17:45:59  -185.085882c -5.60  -3.51
iter:  11 17:49:22  -185.085595c -5.55  -3.58
iter:  12 17:52:49  -185.085150c -5.62  -3.70
iter:  13 17:56:11  -185.085279c -6.10  -3.87
iter:  14 17:59:37  -185.085054c -6.42  -3.94
iter:  15 18:03:02  -185.084734c -6.36  -4.04c
iter:  16 18:06:31  -185.084901c -6.35  -4.01c
iter:  17 18:09:57  -185.084561c -6.70  -4.10c
iter:  18 18:13:24  -185.084478c -6.92  -4.23c
iter:  19 18:16:47  -185.084482c -7.16  -4.36c
iter:  20 18:20:11  -185.084494c -7.28  -4.45c
iter:  21 18:23:38  -185.084440c -7.65c -4.51c

Converged after 21 iterations.

Dipole moment: (-30.880583, 0.046210, -0.019496) |e|*Ang

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

Kinetic:       -328.994043
Potential:      +57.581056
External:        +0.000000
XC:             +92.385400
Entropy (-ST):   -3.473811
Local:           -4.319948
--------------------------
Free energy:   -186.821345
Extrapolated:  -185.084440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44801    1.43952
  0   476     -0.43634    1.39126
  0   477     -0.40956    1.27235
  0   478     -0.39645    1.21064

  1   475     -0.38393    1.15009
  1   476     -0.36120    1.03755
  1   477     -0.34972    0.98015
  1   478     -0.34253    0.94429


Fermi level: -0.35369

No gap

Forces in eV/Ang:
  0 Pd    0.01057    0.01321   -0.03440
  1 Pd   -0.01178   -0.01926   -0.05285
  2 Au    0.00726   -0.00954   -0.12321
  3 Pd    0.00114   -0.00131   -0.07971
  4 Pd    0.02624    0.03078    0.03943
  5 Pd   -0.04171   -0.04005   -0.03497
  6 Pd   -0.01114    0.01841    0.04385
  7 Au    0.01661   -0.00567   -0.06749
  8 Pd   -0.00205   -0.01664    0.01517
  9 Au   -0.01054    0.02785    0.05644
 10 Pd    0.00543    0.01873    0.04560
 11 Pd   -0.01827   -0.02103    0.05490
 12 Pd   -0.00786   -0.00556    0.01907
 13 Au   -0.00203    0.02184    0.11068
 14 Au   -0.00950    0.01703    0.12660
 15 Pd    0.02002    0.00970    0.00000
 16 Pd    0.01982    0.02833   -0.08512
 17 Pd   -0.02902   -0.01283   -0.04623
 18 Pd   -0.00167   -0.00485   -0.04242
 19 Pd   -0.00855    0.01676   -0.03542
 20 Pd    0.01082    0.07368   -0.03582
 21 Pd   -0.02447   -0.05031    0.03555
 22 Pd   -0.01193    0.01062    0.01165
 23 Au   -0.00112   -0.00979    0.01085
 24 Pd   -0.02527   -0.01979    0.12877
 25 Pd    0.04238   -0.00119    0.06841
 26 Pd   -0.00748    0.02823    0.04164
 27 Au   -0.03004    0.00870    0.04129
 28 Pd   -0.01235   -0.02410   -0.01879
 29 Pd   -0.00636    0.02142    0.00891
 30 Au    0.00429   -0.02486    0.13456
 31 Au   -0.00459    0.00751    0.09983
 32 Pd    0.00617    0.00486   -0.04491
 33 Pd    0.02891   -0.01581   -0.03593
 34 Pd   -0.00077    0.01846   -0.01669
 35 Au   -0.00561   -0.00532   -0.12785
 36 Pd   -0.02594   -0.04862   -0.04881
 37 Pd    0.02673    0.05943   -0.06870
 38 Au   -0.00225   -0.00937   -0.04980
 39 Pd    0.00096    0.04280   -0.00115
 40 Pd   -0.02483    0.06271   -0.00411
 41 Pd   -0.00629    0.00371   -0.05452
 42 Pd    0.02688   -0.00080   -0.10212
 43 Au    0.04256    0.00904   -0.03566
 44 Pd   -0.01200    0.01711   -0.00928
 45 Pd   -0.00683    0.01083    0.02764
 46 Pd    0.00681    0.00947    0.03557
 47 Pd   -0.01104    0.00665    0.02765
 48 Pd    0.00663   -0.02152   -0.04013
 49 Pd    0.00912    0.01423   -0.03308
 50 Pd   -0.01187   -0.00974   -0.04161
 51 Pd    0.03708   -0.00247   -0.05723
 52 Pd    0.02288   -0.03296    0.00122
 53 Pd    0.03035   -0.01214    0.04344
 54 Pd   -0.02908    0.01435    0.04917
 55 Pd   -0.01209   -0.01756    0.03447
 56 Au    0.01148    0.01008   -0.00713
 57 Pd   -0.05691   -0.04277   -0.01248
 58 Pd    0.02484   -0.03817    0.03991
 59 Pd    0.02619   -0.05381    0.01628
 60 Pd    0.00263   -0.01783    0.00954
 61 Au    0.02297   -0.02920    0.09524
 62 Pd    0.00102   -0.00372    0.00343
 63 Pd   -0.01874   -0.00600   -0.00550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681292   -0.027177    9.984717    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128983    2.482608    9.974021    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559290   -0.011293    9.882934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976691    2.475335    9.984984    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378517    3.258032   12.304806    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979169    0.823838   12.291938    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540740    3.275317   12.277967    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.115683    0.821763   12.299435    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532262    1.622841   14.633762    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.973766    4.085954   14.645534    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.410597    1.632363   14.623739    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807293    4.101956   14.641832    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.256399    4.905437   16.948029    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.815088    2.433767   17.046158    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377205    4.908277   17.082041    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949535    2.442684   16.972789    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535044    4.910888    9.972560    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951861    7.391562    9.987074    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391463    4.905725    9.985699    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780824    7.354108   10.005494    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218769    8.172772   12.303486    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801947    5.747133   12.309907    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367413    8.198397   12.306203    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.954873    5.745747   12.284303    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389712    6.575020   14.630161    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771809    9.003999   14.632807    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198786    6.533471   14.618220    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626197    9.021960   14.625588    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398673   -0.018336   16.952938    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651327    7.357056   16.977287    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539122    0.026216   17.082900    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.821378    7.375789   17.050727    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.407318    0.006718   10.004505    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772181    2.442492    9.987184    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852001   -0.017533   10.013670    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.289748    2.447229    9.876530    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695825    3.289436   12.304887    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268174    0.801608   12.315209    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.211194    3.272852   12.299902    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793288    0.805358   12.323218    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220290    1.627364   14.631095    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.615393    4.079612   14.636420    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.673692    1.622662   14.632671    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.109444    4.078104   14.634103    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.501725    4.914004   16.979327    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101979    2.462686   16.967259    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690193    4.910058   16.986906    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297162    2.459154   16.935736    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200621    4.939640    9.985854    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650238    7.354479   10.010652    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710799    4.934145   10.003468    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131244    7.378503   10.003801    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529525    8.209788   12.320326    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112388    5.743937   12.284727    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065237    8.196871   12.284873    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636519    5.742405   12.303154    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052115    6.555790   14.629226    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499168    9.026206   14.612001    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548209    6.587056   14.628538    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958652    9.011537   14.621232    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680300    0.035725   16.936885    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.926286    7.392830   17.047390    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861714   -0.002125   16.932723    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.101193    7.384058   16.962349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:28:32  -186.377427  -2.39
iter:   2 18:31:50  -187.217733  -2.37  -2.23
iter:   3 18:35:10  -186.568656  -2.72  -2.21
iter:   4 18:38:31  -185.158288  -3.56  -2.25
iter:   5 18:41:54  -185.141111  -4.35  -2.96
iter:   6 18:45:11  -185.133567c -4.28  -3.05
iter:   7 18:48:32  -185.126609c -4.81  -3.14
iter:   8 18:51:57  -185.122847c -4.76  -3.28
iter:   9 18:55:25  -185.121966c -5.32  -3.44
iter:  10 18:58:49  -185.122460c -5.46  -3.52
iter:  11 19:02:15  -185.123900c -5.47  -3.62
iter:  12 19:05:40  -185.121564c -5.80  -3.48
iter:  13 19:09:04  -185.121029c -6.07  -3.82
iter:  14 19:12:29  -185.120827c -6.20  -3.94
iter:  15 19:15:57  -185.120529c -6.50  -4.08c
iter:  16 19:19:21  -185.120363c -6.42  -4.12c
iter:  17 19:22:46  -185.120283c -6.81  -4.31c
iter:  18 19:26:09  -185.120369c -7.01  -4.24c
iter:  19 19:29:33  -185.120289c -7.43c -4.40c

Converged after 19 iterations.

Dipole moment: (-30.097535, 0.452347, -0.020772) |e|*Ang

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

Kinetic:       -338.372653
Potential:      +65.408458
External:        +0.000000
XC:             +93.895474
Entropy (-ST):   -3.466638
Local:           -4.318248
--------------------------
Free energy:   -186.853608
Extrapolated:  -185.120289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45351    1.43872
  0   476     -0.44150    1.38900
  0   477     -0.41452    1.26892
  0   478     -0.40453    1.22201

  1   475     -0.38846    1.14437
  1   476     -0.36511    1.02866
  1   477     -0.35547    0.98045
  1   478     -0.34642    0.93528


Fermi level: -0.35938

No gap

Forces in eV/Ang:
  0 Pd    0.01442    0.02552   -0.05515
  1 Pd   -0.00120   -0.00543   -0.03464
  2 Au    0.00156    0.00269   -0.05856
  3 Pd   -0.01681   -0.00767   -0.01763
  4 Pd   -0.02941   -0.00186    0.03573
  5 Pd   -0.00347    0.02633    0.01054
  6 Pd    0.01634   -0.01163    0.01347
  7 Au    0.01567   -0.00811    0.01006
  8 Pd    0.00632    0.01282    0.01548
  9 Au    0.00034   -0.02890    0.02933
 10 Pd   -0.06852    0.00791    0.01567
 11 Pd    0.01394    0.00218    0.02575
 12 Pd   -0.03900    0.01757    0.01433
 13 Au   -0.02295    0.01918    0.03895
 14 Au    0.00078   -0.00739    0.04168
 15 Pd    0.00681    0.00512   -0.00951
 16 Pd    0.00441    0.00137   -0.02410
 17 Pd    0.00464   -0.02641   -0.02480
 18 Pd   -0.00962    0.00510   -0.01494
 19 Pd    0.00800    0.00975   -0.01303
 20 Pd   -0.02520   -0.00175   -0.00271
 21 Pd   -0.00447    0.01092    0.07168
 22 Pd    0.02573   -0.03239    0.06830
 23 Au    0.04076   -0.00563    0.02319
 24 Pd    0.01891   -0.02017    0.07141
 25 Pd    0.02665    0.01107    0.01087
 26 Pd   -0.02923    0.01845    0.01878
 27 Au   -0.01520    0.03090    0.01009
 28 Pd   -0.01421    0.02916    0.00505
 29 Pd   -0.02663   -0.00044    0.00735
 30 Au    0.00048    0.01069    0.02983
 31 Au   -0.00450   -0.01386    0.02814
 32 Pd   -0.02558   -0.01401   -0.03518
 33 Pd    0.01230    0.00793   -0.04289
 34 Pd    0.02095    0.02135   -0.03988
 35 Au    0.01499    0.00732   -0.06543
 36 Pd    0.03275   -0.02532   -0.06114
 37 Pd    0.02880    0.00148   -0.01711
 38 Au   -0.02975    0.04113    0.02098
 39 Pd   -0.03183    0.01313    0.01433
 40 Pd   -0.00077    0.01326   -0.00143
 41 Pd    0.01777    0.02880   -0.03404
 42 Pd    0.04787   -0.00384   -0.06275
 43 Au   -0.02230   -0.02263   -0.00499
 44 Pd    0.01430    0.00819    0.00155
 45 Pd    0.01604   -0.01055   -0.02755
 46 Pd    0.01132    0.00903   -0.03561
 47 Pd   -0.00734   -0.00269    0.00129
 48 Pd    0.01885   -0.00490   -0.02565
 49 Pd    0.00389    0.01371   -0.01852
 50 Pd    0.00136   -0.01756   -0.01606
 51 Pd   -0.01086   -0.01647   -0.02456
 52 Pd    0.02329   -0.00518    0.01177
 53 Pd    0.00275   -0.02282   -0.01189
 54 Pd   -0.01871    0.00246    0.02119
 55 Pd   -0.03820    0.01275    0.01230
 56 Au   -0.00897   -0.03268    0.01836
 57 Pd   -0.01573   -0.01442   -0.00873
 58 Pd    0.00665   -0.01073    0.06148
 59 Pd   -0.00760    0.00894   -0.00382
 60 Pd    0.01872   -0.01695    0.00766
 61 Au   -0.00775   -0.01368    0.02733
 62 Pd   -0.00015   -0.01248   -0.00604
 63 Pd    0.03530   -0.01603   -0.00541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682258   -0.026108    9.976444    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129455    2.482682    9.966142    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560782   -0.011770    9.863667    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975948    2.475657    9.979052    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375386    3.258372   12.308588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976790    0.825579   12.287390    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543009    3.274779   12.276875    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119927    0.819790   12.292896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532000    1.620937   14.637368    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.976091    4.085345   14.653018    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.407201    1.634228   14.628558    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806525    4.101731   14.651448    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.254642    4.906153   16.949761    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.813749    2.435214   17.061409    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376908    4.907968   17.100645    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950577    2.442284   16.973460    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536120    4.911702    9.964303    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950917    7.389812    9.981462    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391727    4.905370    9.981653    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780031    7.354530   10.003812    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216166    8.175415   12.299245    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800230    5.747780   12.317087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369514    8.195748   12.311849    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958832    5.744545   12.285136    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391068    6.572744   14.646300    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775828    9.004261   14.639388    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194384    6.536323   14.622494    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621063    9.025842   14.630214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398023   -0.017452   16.952516    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649472    7.357251   16.979795    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539495    0.027912   17.100956    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.821818    7.375221   17.064755    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.406952    0.005759    9.999137    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.773545    2.441836    9.980374    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853356   -0.015545   10.009939    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.290735    2.447642    9.855840    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695955    3.285858   12.293514    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270286    0.804267   12.308408    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.210028    3.275337   12.294390    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790547    0.807382   12.324748    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218950    1.629963   14.632028    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.617038    4.081946   14.631244    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.677302    1.621299   14.622930    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.107296    4.075642   14.632780    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.499801    4.915428   16.981102    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101938    2.462363   16.966305    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690888    4.910973   16.986852    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296980    2.459188   16.935107    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201967    4.939621    9.980936    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652452    7.355227   10.008224    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710781    4.933166   10.000395    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132251    7.377189    9.999268    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531774    8.209241   12.321421    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113420    5.741974   12.282678    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063440    8.197641   12.285972    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632495    5.743243   12.304267    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.050970    6.552348   14.630842    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.497621    9.024677   14.609114    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551530    6.586173   14.636755    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958641    9.009992   14.622276    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680877    0.035483   16.936179    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.925327    7.391501   17.061104    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861469   -0.003510   16.930057    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102326    7.382981   16.962651    ( 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 19:34:29  -185.576533  -2.85
iter:   2 19:37:52  -185.892939  -2.90  -2.48
iter:   3 19:41:15  -185.670958c -3.19  -2.44
iter:   4 19:44:36  -185.149979  -3.89  -2.44
iter:   5 19:48:00  -185.141407  -4.75  -3.14
iter:   6 19:51:22  -185.136616c -4.82  -3.29
iter:   7 19:54:43  -185.134367c -5.09  -3.41
iter:   8 19:58:00  -185.133752c -5.43  -3.57
iter:   9 20:01:18  -185.133486c -6.07  -3.66
iter:  10 20:04:46  -185.133387c -5.96  -3.70
iter:  11 20:08:15  -185.133771c -5.87  -3.81
iter:  12 20:11:38  -185.133291c -6.19  -3.75
iter:  13 20:15:06  -185.132899c -6.72  -4.03c
iter:  14 20:18:31  -185.132997c -6.85  -4.09c
iter:  15 20:21:58  -185.132795c -6.80  -4.17c
iter:  16 20:25:18  -185.132812c -6.95  -4.24c
iter:  17 20:28:42  -185.132728c -7.14  -4.30c
iter:  18 20:32:08  -185.132817c -7.28  -4.35c
iter:  19 20:35:35  -185.132740c -7.60c -4.38c

Converged after 19 iterations.

Dipole moment: (-30.075937, 0.417126, -0.019894) |e|*Ang

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

Kinetic:       -343.281556
Potential:      +69.542839
External:        +0.000000
XC:             +94.677360
Entropy (-ST):   -3.461892
Local:           -4.340438
--------------------------
Free energy:   -186.863686
Extrapolated:  -185.132740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45485    1.43645
  0   476     -0.44333    1.38866
  0   477     -0.41640    1.26883
  0   478     -0.40729    1.22608

  1   475     -0.38906    1.13803
  1   476     -0.36643    1.02572
  1   477     -0.35710    0.97909
  1   478     -0.34763    0.93187


Fermi level: -0.36128

No gap

Forces in eV/Ang:
  0 Pd    0.01194    0.00906   -0.02480
  1 Pd    0.00700   -0.00813   -0.02866
  2 Au   -0.00255    0.00077   -0.00775
  3 Pd   -0.00486   -0.00885   -0.00152
  4 Pd    0.00092   -0.00825    0.00741
  5 Pd    0.00839    0.00439    0.00514
  6 Pd    0.00223    0.00186    0.00507
  7 Au    0.00279   -0.01411    0.00321
  8 Pd   -0.00484    0.02382    0.00154
  9 Au   -0.02272   -0.00602    0.00899
 10 Pd   -0.03131   -0.00587    0.00728
 11 Pd    0.02668   -0.01301    0.01134
 12 Pd   -0.02485    0.00434    0.01480
 13 Au   -0.00281    0.00238   -0.00348
 14 Au   -0.00547   -0.00568    0.01422
 15 Pd   -0.00014    0.00733    0.01565
 16 Pd    0.00626    0.00152    0.00745
 17 Pd    0.01195   -0.01343    0.01254
 18 Pd    0.00117    0.00323    0.00834
 19 Pd    0.00854    0.00487    0.00568
 20 Pd   -0.00214   -0.00335    0.00089
 21 Pd    0.00407    0.00301    0.03648
 22 Pd    0.01006   -0.00942    0.03747
 23 Au    0.00582    0.00677    0.02911
 24 Pd    0.00283   -0.00760    0.05991
 25 Pd    0.00053    0.00854    0.00909
 26 Pd   -0.00658    0.01871    0.02164
 27 Au    0.01913   -0.00918   -0.01482
 28 Pd   -0.00365    0.02075    0.00898
 29 Pd   -0.01925    0.00787    0.00222
 30 Au   -0.00701   -0.00230   -0.00451
 31 Au   -0.01162    0.00311    0.00683
 32 Pd   -0.01560   -0.01157   -0.00903
 33 Pd    0.00435    0.01165   -0.00909
 34 Pd    0.01457    0.01147   -0.01374
 35 Au    0.00107    0.00781   -0.01285
 36 Pd    0.02488   -0.01367   -0.04804
 37 Pd    0.01277   -0.00783   -0.02109
 38 Au   -0.03109    0.01446    0.02766
 39 Pd   -0.01620    0.01018   -0.01011
 40 Pd    0.00111    0.01544   -0.00950
 41 Pd   -0.00919   -0.00106   -0.02438
 42 Pd    0.01282   -0.00906   -0.03347
 43 Au    0.00541   -0.01573   -0.02665
 44 Pd    0.02152   -0.00548    0.00991
 45 Pd    0.00560   -0.01241   -0.02694
 46 Pd   -0.00193   -0.00399   -0.03147
 47 Pd   -0.00913   -0.00153   -0.02605
 48 Pd    0.00869    0.00072   -0.00574
 49 Pd   -0.00245    0.01129   -0.00427
 50 Pd   -0.00146   -0.00797   -0.01086
 51 Pd   -0.00949   -0.00474    0.00657
 52 Pd    0.01545   -0.00540   -0.00955
 53 Pd    0.00779   -0.00893   -0.00554
 54 Pd   -0.01284   -0.00342    0.01545
 55 Pd   -0.01813    0.02120   -0.00892
 56 Au   -0.00988    0.01620   -0.00435
 57 Pd   -0.02481   -0.01029   -0.00201
 58 Pd   -0.00085   -0.01501    0.02052
 59 Pd   -0.00028    0.01726   -0.00208
 60 Pd    0.01581   -0.01726    0.00134
 61 Au    0.00809    0.00139    0.00270
 62 Pd   -0.00450    0.00172   -0.01053
 63 Pd    0.01987   -0.00079   -0.00496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684115   -0.025086    9.970183    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130833    2.481660    9.958813    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.561120   -0.011945    9.854013    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975350    2.474791    9.976193    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374623    3.257537   12.310441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976529    0.826307   12.284928    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544159    3.275152   12.276364    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.122473    0.816784   12.288896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530904    1.622688   14.639249    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.974303    4.085417   14.657627    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.403286    1.634246   14.632038    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809140    4.099639   14.658102    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.251335    4.906549   16.952318    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.813341    2.435757   17.067918    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375930    4.907269   17.111423    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950931    2.442919   16.976406    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537493    4.912302    9.961606    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951996    7.387812    9.980993    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392406    4.905466    9.981176    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780538    7.355150   10.004243    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215179    8.176637   12.296910    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799918    5.748268   12.323703    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371341    8.193997   12.317884    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.960471    5.744889   12.289074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391500    6.570926   14.661968    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777417    9.005209   14.644361    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.192028    6.540155   14.627600    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621255    9.025523   14.630649    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397578   -0.014934   16.953352    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646552    7.358587   16.981153    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.538702    0.028088   17.109175    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.820415    7.375871   17.072444    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.405335    0.004008    9.996035    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.774615    2.442925    9.976777    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855517   -0.013468   10.007263    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.290805    2.448839    9.844896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698248    3.282774   12.282083    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272202    0.804765   12.301885    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.206240    3.277230   12.293994    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787889    0.809522   12.323587    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218298    1.633110   14.631428    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.616219    4.082158   14.626078    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.679474    1.619407   14.614998    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.107562    4.072911   14.628457    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.501355    4.915135   16.983427    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.102179    2.460744   16.962765    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690631    4.910587   16.983417    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295808    2.459065   16.930851    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203350    4.939802    9.978332    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.653212    7.356816   10.006899    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710464    4.932039    9.997678    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131791    7.376343    9.998555    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534408    8.208320   12.320182    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115048    5.740398   12.281142    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061279    8.197418   12.287998    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.628992    5.746267   12.303104    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.049127    6.553807   14.630526    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493753    9.022906   14.607554    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553155    6.583763   14.642242    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958816    9.011264   14.622932    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682868    0.033365   16.935602    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.926433    7.391388   17.068080    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860685   -0.003566   16.927156    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104574    7.382808   16.962311    ( 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 20:40:22  -185.362904  -3.12
iter:   2 20:43:40  -186.332301  -3.07  -2.64
iter:   3 20:47:00  -185.232751  -3.37  -2.30
iter:   4 20:50:22  -185.145237  -4.27  -2.86
iter:   5 20:53:39  -185.142320c -4.87  -3.32
iter:   6 20:56:57  -185.139412c -5.20  -3.45
iter:   7 21:00:12  -185.138246c -5.26  -3.57
iter:   8 21:03:28  -185.138133c -5.81  -3.72
iter:   9 21:06:41  -185.137903c -6.24  -3.79
iter:  10 21:09:56  -185.139516c -6.07  -3.86
iter:  11 21:13:12  -185.137933c -6.04  -3.69
iter:  12 21:16:28  -185.137832c -6.53  -4.01c
iter:  13 21:19:45  -185.137831c -6.84  -4.14c
iter:  14 21:22:52  -185.137780c -7.11  -4.18c
iter:  15 21:26:10  -185.137719c -6.99  -4.23c
iter:  16 21:29:27  -185.137972c -7.01  -4.28c
iter:  17 21:32:46  -185.137701c -7.10  -4.15c
iter:  18 21:36:04  -185.137688c -7.32  -4.45c
iter:  19 21:39:26  -185.137695c -7.59c -4.54c

Converged after 19 iterations.

Dipole moment: (-29.860435, 0.328488, -0.018951) |e|*Ang

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

Kinetic:       -344.923251
Potential:      +70.862260
External:        +0.000000
XC:             +95.000697
Entropy (-ST):   -3.459096
Local:           -4.347853
--------------------------
Free energy:   -186.867244
Extrapolated:  -185.137695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45582    1.43469
  0   476     -0.44466    1.38837
  0   477     -0.41825    1.27090
  0   478     -0.40904    1.22771

  1   475     -0.38917    1.13166
  1   476     -0.36746    1.02388
  1   477     -0.35811    0.97710
  1   478     -0.34848    0.92908


Fermi level: -0.36269

No gap

Forces in eV/Ang:
  0 Pd    0.00734   -0.00237   -0.01056
  1 Pd    0.01156   -0.00716   -0.02235
  2 Au   -0.00290    0.00271    0.00620
  3 Pd    0.00236   -0.00381    0.00464
  4 Pd   -0.00378    0.00307    0.00685
  5 Pd    0.00424   -0.00048    0.01556
  6 Pd    0.00108   -0.00860   -0.01595
  7 Au    0.00398   -0.00276    0.00124
  8 Pd    0.01126   -0.00505   -0.01330
  9 Au    0.01068   -0.00658   -0.00192
 10 Pd   -0.01626   -0.00427   -0.00425
 11 Pd   -0.00724   -0.00034   -0.00365
 12 Pd   -0.00447    0.00450    0.01617
 13 Au   -0.00197   -0.00324   -0.01070
 14 Au   -0.00236   -0.01119    0.00768
 15 Pd   -0.00456   -0.00055    0.02259
 16 Pd    0.00815   -0.00111    0.02117
 17 Pd    0.01452   -0.00361    0.02496
 18 Pd    0.00040    0.00397    0.02709
 19 Pd    0.00319   -0.00125    0.01289
 20 Pd    0.00104   -0.00357    0.01827
 21 Pd   -0.00451    0.00420    0.02424
 22 Pd    0.00397   -0.00409    0.02061
 23 Au    0.01103    0.00321    0.02451
 24 Pd   -0.00199   -0.00685    0.01015
 25 Pd    0.00207    0.00562   -0.01351
 26 Pd    0.00291    0.00082    0.01130
 27 Au   -0.00404    0.01622   -0.00859
 28 Pd   -0.00581    0.00776    0.01045
 29 Pd   -0.00324    0.00328    0.00247
 30 Au    0.00815   -0.00088   -0.02369
 31 Au   -0.00043   -0.00035    0.01786
 32 Pd   -0.00061   -0.00488   -0.00164
 33 Pd   -0.00239    0.00699    0.00092
 34 Pd    0.00202   -0.00029   -0.00961
 35 Au   -0.00485    0.00579    0.00709
 36 Pd    0.00139    0.00420   -0.01621
 37 Pd   -0.00590   -0.00889   -0.00731
 38 Au    0.00300    0.00232    0.00679
 39 Pd    0.00329   -0.01264   -0.01110
 40 Pd   -0.00185   -0.01927   -0.02347
 41 Pd    0.01292    0.00941   -0.01726
 42 Pd   -0.01004    0.00081   -0.01332
 43 Au   -0.02483    0.01557   -0.01261
 44 Pd    0.00187   -0.00815    0.01014
 45 Pd   -0.00492   -0.00217   -0.02364
 46 Pd   -0.00184   -0.00342   -0.04451
 47 Pd    0.00358   -0.00093   -0.03205
 48 Pd    0.00098    0.00229    0.00666
 49 Pd   -0.00253    0.00538   -0.00702
 50 Pd    0.00122    0.00206   -0.01357
 51 Pd   -0.00301    0.00353    0.01430
 52 Pd   -0.00482    0.00861    0.00001
 53 Pd   -0.00946    0.00352   -0.00054
 54 Pd    0.01014   -0.00154   -0.01401
 55 Pd    0.00458   -0.00197   -0.00915
 56 Au    0.00778   -0.02072    0.00171
 57 Pd    0.01159    0.00657   -0.00134
 58 Pd   -0.01738    0.00751    0.00201
 59 Pd   -0.01660    0.01175   -0.00960
 60 Pd   -0.00025    0.00247    0.00563
 61 Au   -0.00683    0.01002    0.00270
 62 Pd   -0.00315   -0.00029   -0.00851
 63 Pd    0.00420   -0.00030   -0.00662

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.501    58.500   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    333.453   333.453   1.1% |
Hamiltonian:                                33.331     0.134   0.0% |
 Atomic:                                     4.620     2.408   0.0% |
  XC Correction:                             2.213     2.213   0.0% |
 Calculate atomic Hamiltonians:             21.688    21.688   0.1% |
 Communicate:                                0.083     0.083   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                 6.700     6.700   0.0% |
LCAO initialization:                       283.830     0.442   0.0% |
 LCAO eigensolver:                          12.553     0.005   0.0% |
  Calculate projections:                     0.211     0.211   0.0% |
  DenseAtomicCorrection:                     0.192     0.192   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           2.473     2.473   0.0% |
  Potential matrix:                          9.556     9.556   0.0% |
  Sum over cells:                            0.095     0.095   0.0% |
 LCAO to grid:                             267.717   267.717   0.9% |
 Set positions (LCAO WFS):                   3.117     0.692   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.781     1.781   0.0% |
  ST tci:                                    0.526     0.526   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                0.769     0.769   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               28938.635   836.240   2.8% ||
 Davidson:                               25484.536  5658.335  19.0% |-------|
  Apply H:                                1842.057  1809.591   6.1% |-|
   HMM T:                                   32.465    32.465   0.1% |
  Subspace diag:                          4022.809     0.048   0.0% |
   calc_h_matrix:                         2596.961   795.213   2.7% ||
    Apply H:                              1801.748  1768.870   5.9% |-|
     HMM T:                                 32.877    32.877   0.1% |
   diagonalize:                            114.955   114.955   0.4% |
   rotate_psi:                            1310.845  1310.845   4.4% |-|
  calc. matrices:                         8805.876  5196.059  17.5% |------|
   Apply H:                               3609.817  3546.401  11.9% |----|
    HMM T:                                  63.416    63.416   0.2% |
  diagonalize:                            2474.135  2474.135   8.3% |--|
  rotate_psi:                             2681.325  2681.325   9.0% |---|
 Density:                                 1642.435     0.010   0.0% |
  Atomic density matrices:                   3.658     3.658   0.0% |
  Mix:                                     647.330   647.330   2.2% ||
  Multipole moments:                         0.211     0.211   0.0% |
  Pseudo density:                          991.227   991.218   3.3% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              871.716     3.601   0.0% |
  Atomic:                                  139.107    87.691   0.3% |
   XC Correction:                           51.416    51.416   0.2% |
  Calculate atomic Hamiltonians:           562.004   562.004   1.9% ||
  Communicate:                               1.305     1.305   0.0% |
  Poisson:                                   2.413     2.413   0.0% |
  XC 3D grid:                              163.286   163.286   0.5% |
 Orthonormalize:                           103.708     0.004   0.0% |
  calc_s_matrix:                            16.973    16.973   0.1% |
  inverse-cholesky:                          2.907     2.907   0.0% |
  projections:                              55.822    55.822   0.2% |
  rotate_psi_s:                             28.003    28.003   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     116.628   116.628   0.4% |
-------------------------------------------------------------------
Total:                                             29765.221 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:40:23 2023
