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

User:   lacmarco@node025.cluster
Date:   Wed Mar 29 07:10:23 2023
Arch:   x86_64
Pid:    113188
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.39 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               
                 Pd     Pd    PPd    APd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PAu    PPd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Au    PPd    PPd    PPd    Pd               
           Au    PAu    PAu    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     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 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     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 Au    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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:17:48  -237.835003
iter:   2 07:20:07  -221.982514  -1.35  -1.21
iter:   3 07:22:26  -254.574951  -1.11  -1.27
iter:   4 07:24:45  -203.276782  -1.06  -1.22
iter:   5 07:27:03  -197.055555  -0.92  -1.47
iter:   6 07:29:22  -188.473550  -1.81  -1.75
iter:   7 07:31:42  -187.351608  -2.47  -1.79
iter:   8 07:34:02  -185.727455  -2.07  -1.86
iter:   9 07:36:23  -185.782765  -2.48  -1.96
iter:  10 07:38:44  -184.493744  -2.58  -2.00
iter:  11 07:41:02  -184.448108  -3.08  -2.13
iter:  12 07:43:22  -184.322921c -2.98  -2.18
iter:  13 07:45:42  -184.294996c -3.27  -2.28
iter:  14 07:48:03  -184.200046c -3.30  -2.35
iter:  15 07:50:23  -184.186760c -3.49  -2.47
iter:  16 07:52:43  -184.042200c -3.66  -2.50
iter:  17 07:55:03  -183.997555c -3.76  -2.66
iter:  18 07:57:22  -183.968701c -4.14  -2.84
iter:  19 07:59:42  -183.958988c -4.29  -2.94
iter:  20 08:02:03  -183.955887c -4.58  -3.06
iter:  21 08:04:23  -183.956402c -4.89  -3.10
iter:  22 08:06:44  -183.950069c -4.94  -3.14
iter:  23 08:09:05  -183.948445c -5.02  -3.21
iter:  24 08:11:24  -183.948147c -5.32  -3.29
iter:  25 08:13:45  -183.947531c -5.39  -3.30
iter:  26 08:16:04  -183.948330c -5.62  -3.37
iter:  27 08:18:24  -183.949495c -5.59  -3.38
iter:  28 08:20:45  -183.947829c -5.96  -3.40
iter:  29 08:23:06  -183.948372c -6.03  -3.49
iter:  30 08:25:28  -183.948136c -5.82  -3.59
iter:  31 08:27:48  -183.948838c -6.10  -3.70
iter:  32 08:30:09  -183.948607c -6.29  -3.75
iter:  33 08:32:29  -183.948812c -6.25  -3.85
iter:  34 08:34:49  -183.948621c -6.45  -3.78
iter:  35 08:37:08  -183.948318c -6.62  -3.87
iter:  36 08:39:27  -183.947903c -6.64  -4.03c
iter:  37 08:41:47  -183.947987c -6.91  -4.08c
iter:  38 08:44:07  -183.947634c -7.06  -4.14c
iter:  39 08:46:27  -183.947445c -7.05  -4.19c
iter:  40 08:48:47  -183.947372c -7.13  -4.18c
iter:  41 08:51:08  -183.947182c -7.41c -4.18c

Converged after 41 iterations.

Dipole moment: (-29.067561, -3.701274, 0.005340) |e|*Ang

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

Kinetic:       -299.686567
Potential:      +30.850877
External:        +0.000000
XC:             +91.140018
Entropy (-ST):   -3.522141
Local:           -4.490440
--------------------------
Free energy:   -185.708253
Extrapolated:  -183.947182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44048    1.42852
  0   478     -0.42858    1.37874
  0   479     -0.41854    1.33493
  0   480     -0.39557    1.22938

  1   477     -0.38243    1.16626
  1   478     -0.37448    1.12735
  1   479     -0.36341    1.07257
  1   480     -0.33549    0.93320


Fermi level: -0.34887

No gap

Forces in eV/Ang:
  0 Pd    0.01691   -0.10344   -0.19799
  1 Pd    0.09087    0.07212   -0.20023
  2 Pd   -0.13699   -0.10112   -0.19961
  3 Pd   -0.21984    0.22185   -0.12826
  4 Pd   -0.17975    0.36248    0.09834
  5 Au   -0.16867    0.07378    0.23272
  6 Pd    0.17525    0.29160    0.04281
  7 Au    0.12393   -0.08571   -0.19879
  8 Pd    0.11772    0.38709    0.11681
  9 Pd   -0.09722   -0.12755   -0.03922
 10 Pd   -0.06488   -0.04876    0.22651
 11 Au   -0.01892    0.01223    0.01287
 12 Pd    0.06536    0.07193    0.03975
 13 Pd   -0.01240   -0.08300    0.02951
 14 Pd   -0.06339    0.04023    0.05818
 15 Pd    0.04029    0.12350   -0.03031
 16 Pd    0.01793   -0.02120    0.07772
 17 Pd    0.06243   -0.06543   -0.04010
 18 Pd   -0.04660    0.10142    0.08440
 19 Pd   -0.02503    0.01843    0.07844
 20 Pd   -0.03127   -0.21198   -0.07221
 21 Pd   -0.17569    0.08090   -0.07072
 22 Pd    0.12074   -0.34462   -0.11247
 23 Pd    0.12553   -0.17186   -0.10303
 24 Pd    0.01584   -0.01921   -0.06052
 25 Au   -0.16876   -0.24721    0.00478
 26 Pd    0.09741    0.00224    0.06740
 27 Pd    0.29650   -0.14118   -0.02426
 28 Pd    0.12828    0.01734   -0.07204
 29 Pd    0.08105   -0.16039   -0.05332
 30 Au    0.12190    0.08039    0.61154
 31 Pd   -0.09161   -0.19410    0.09553
 32 Au   -0.11765   -0.32134   -0.85545
 33 Au    0.11799    0.33669   -0.69482
 34 Pd    0.18829   -0.10164   -0.35161
 35 Pd    0.06626    0.03764   -0.25035
 36 Au    0.11793    0.22146    0.00401
 37 Au    0.00600   -0.01222   -0.00516
 38 Pd   -0.08519    0.19305    0.07103
 39 Au    0.04635    0.08166    0.43138
 40 Pd    0.06835   -0.05513    0.30053
 41 Pd    0.09984   -0.01103    0.28137
 42 Pd   -0.11341    0.16875    0.40489
 43 Pd    0.01447   -0.10277    0.13526
 44 Pd    0.02751   -0.09801    0.04779
 45 Pd   -0.07075    0.15602   -0.04738
 46 Pd   -0.03511   -0.01567   -0.09331
 47 Pd    0.03756   -0.01784   -0.07103
 48 Pd   -0.03156    0.06325   -0.05971
 49 Pd   -0.03797   -0.03952   -0.07665
 50 Pd    0.07321    0.04324   -0.18683
 51 Pd    0.00560   -0.17168   -0.09509
 52 Au    0.03055   -0.30006   -0.18942
 53 Pd    0.10196   -0.04792   -0.09566
 54 Pd   -0.11913   -0.27400    0.19009
 55 Au   -0.09131    0.21950   -0.00907
 56 Pd   -0.12422    0.05085    0.14452
 57 Pd   -0.15756    0.08747    0.28465
 58 Au    0.00211   -0.13410    0.19730
 59 Pd   -0.01883    0.09543    0.27240
 60 Pd   -0.21444    0.03501    0.07428
 61 Pd    0.07354    0.01445    0.06323
 62 Pd    0.00353    0.03077   -0.09541
 63 Pd   -0.07227    0.03602    0.03754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703963   -0.010344    9.980201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130123    2.464584    9.979977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526101   -0.010112    9.980039    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936581    2.479557    9.987174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359354    3.312744   12.326666    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.941698    0.826502   12.340104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557326    3.305656   12.321114    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133429    0.810553   12.296954    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551573    1.676957   14.645346    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948843    4.082865   14.629743    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370842    1.633372   14.656316    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794201    4.096843   14.634952    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221395    4.921937   16.954473    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794854    2.449072   16.953449    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370990    4.918767   16.956316    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962594    2.469722   16.947467    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541594    4.912624   10.007772    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964808    7.365573    9.995990    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372669    4.924886   10.008440    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793590    7.373959   10.007844    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211731    8.170042   12.309612    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778525    5.741958   12.309760    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389404    8.156778   12.305585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971117    5.716682   12.306530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378914    6.551071   14.627613    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.779218    8.985643   14.634143    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224599    6.553216   14.640405    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.663272    8.996246   14.631240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390157    0.001734   16.943294    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641727    7.356078   16.945166    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.551990    0.008039   17.011652    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786933    7.352707   16.960051    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365564   -0.032134    9.914455    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.807893    2.491041    9.930518    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883572   -0.010164    9.964839    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290133    2.461136    9.974965    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714064    3.298642   12.317234    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284107    0.817902   12.316316    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206340    3.295801   12.323935    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.800728    0.827290   12.359971    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221693    1.632735   14.663718    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643607    4.094517   14.661802    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690930    1.655123   14.674154    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122483    4.085343   14.647191    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542551    4.904943   16.955277    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113961    2.472974   16.945760    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698761    4.913177   16.941167    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287264    2.455588   16.943395    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211702    4.921069    9.994029    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629825    7.368164    9.992335    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709593    4.919068    9.981317    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121596    7.354948    9.990491    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542855    8.161234   12.297890    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131232    5.729076   12.307266    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040474    8.163840   12.335842    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624491    5.755818   12.315925    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039965    6.558077   14.648117    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455395    9.019111   14.662131    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.540012    6.539582   14.653395    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956682    9.019907   14.660906    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680827    0.003501   16.957926    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965919    7.373562   16.956820    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865096    0.003077   16.940956    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113809    7.375719   16.954252    ( 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 08:54:34  -196.401125  -1.47
iter:   2 08:56:55  -238.213530  -1.28  -1.79
iter:   3 08:59:18  -188.511382  -1.87  -1.48
iter:   4 09:01:41  -184.968668  -2.32  -2.09
iter:   5 09:04:03  -184.524209  -3.04  -2.37
iter:   6 09:06:25  -184.463594  -2.96  -2.51
iter:   7 09:08:48  -184.440443c -3.57  -2.54
iter:   8 09:11:10  -184.292194c -3.63  -2.57
iter:   9 09:13:25  -184.242677c -4.07  -2.75
iter:  10 09:15:33  -184.235423c -4.29  -2.96
iter:  11 09:17:53  -184.231666c -4.86  -3.05
iter:  12 09:20:16  -184.228524c -4.93  -3.13
iter:  13 09:22:39  -184.226162c -4.51  -3.20
iter:  14 09:25:14  -184.232825c -5.04  -3.29
iter:  15 09:27:35  -184.225941c -4.98  -3.21
iter:  16 09:29:57  -184.222437c -5.68  -3.39
iter:  17 09:32:19  -184.222448c -5.53  -3.55
iter:  18 09:34:41  -184.221916c -5.75  -3.68
iter:  19 09:37:05  -184.221623c -5.97  -3.76
iter:  20 09:39:29  -184.222384c -6.09  -3.82
iter:  21 09:41:52  -184.221944c -6.27  -3.78
iter:  22 09:44:17  -184.221629c -6.28  -3.87
iter:  23 09:46:41  -184.221901c -6.28  -4.03c
iter:  24 09:49:04  -184.221948c -6.79  -4.19c
iter:  25 09:51:27  -184.221944c -7.09  -4.24c
iter:  26 09:53:51  -184.222080c -7.31  -4.28c
iter:  27 09:56:15  -184.222054c -7.15  -4.24c
iter:  28 09:58:38  -184.222040c -7.24  -4.20c
iter:  29 10:01:01  -184.222128c -7.43c -4.45c

Converged after 29 iterations.

Dipole moment: (-26.849120, -1.511457, 0.016309) |e|*Ang

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

Kinetic:       -310.285979
Potential:      +39.255152
External:        +0.000000
XC:             +93.087211
Entropy (-ST):   -3.534220
Local:           -4.511402
--------------------------
Free energy:   -185.989237
Extrapolated:  -184.222128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44248    1.41659
  0   478     -0.43276    1.37561
  0   479     -0.42581    1.34537
  0   480     -0.39989    1.22661

  1   477     -0.38883    1.17353
  1   478     -0.37966    1.12874
  1   479     -0.37070    1.08445
  1   480     -0.34329    0.94765


Fermi level: -0.35377

No gap

Forces in eV/Ang:
  0 Pd   -0.00630   -0.04216   -0.10650
  1 Pd    0.02251    0.03603   -0.08560
  2 Pd   -0.01531   -0.04225   -0.12460
  3 Pd   -0.01975    0.00590   -0.00843
  4 Pd    0.03207   -0.02111   -0.07305
  5 Au    0.14612   -0.02375   -0.14953
  6 Pd   -0.01025    0.07957   -0.00491
  7 Au   -0.07432    0.02666    0.02098
  8 Pd   -0.07771   -0.04069    0.12812
  9 Pd    0.01527    0.03259    0.04481
 10 Pd   -0.02429    0.04275    0.11531
 11 Au    0.00748    0.00673    0.07032
 12 Pd   -0.00610    0.00719    0.04341
 13 Pd    0.00229    0.01162    0.05514
 14 Pd   -0.03105    0.00605    0.00209
 15 Pd    0.03525    0.07418    0.04812
 16 Pd    0.00446    0.01601   -0.00191
 17 Pd    0.04126   -0.04856   -0.08822
 18 Pd   -0.01664    0.06221   -0.01023
 19 Pd    0.00393   -0.00251   -0.03031
 20 Pd   -0.01717   -0.00587   -0.01587
 21 Pd   -0.00440   -0.00831    0.00126
 22 Pd   -0.03842   -0.05767   -0.03902
 23 Pd   -0.00020    0.00312    0.02488
 24 Pd   -0.05619   -0.08856   -0.00875
 25 Au    0.11146    0.10860    0.11755
 26 Pd    0.00732   -0.02772    0.04469
 27 Pd   -0.08865    0.00611    0.10355
 28 Pd    0.02148    0.00764    0.05213
 29 Pd    0.00000   -0.03233    0.00950
 30 Au    0.00133   -0.00756    0.19109
 31 Pd   -0.02101   -0.05723    0.05800
 32 Au    0.02879    0.02778   -0.22520
 33 Au   -0.04328   -0.05495   -0.22113
 34 Pd   -0.01258    0.00954   -0.10818
 35 Pd    0.06628    0.02419   -0.07551
 36 Au    0.00946    0.00918   -0.01412
 37 Au    0.06963   -0.01020   -0.01404
 38 Pd   -0.02563    0.06191   -0.03073
 39 Au   -0.13414    0.03432   -0.19763
 40 Pd    0.03367    0.03756    0.11579
 41 Pd    0.01140    0.03711    0.03976
 42 Pd    0.05484   -0.00308    0.01724
 43 Pd   -0.02070    0.03360    0.02405
 44 Pd    0.01941   -0.03953    0.06820
 45 Pd   -0.00898    0.04213    0.05209
 46 Pd    0.01489    0.00889   -0.00566
 47 Pd   -0.02891    0.02174    0.09620
 48 Pd    0.02221    0.07847   -0.02346
 49 Pd   -0.02690   -0.04197   -0.08812
 50 Pd    0.00619    0.01885   -0.10563
 51 Pd   -0.01614   -0.08045   -0.07981
 52 Au   -0.00058   -0.01781    0.02388
 53 Pd    0.01527   -0.01755    0.02963
 54 Pd    0.05137    0.06994   -0.05116
 55 Au   -0.02831   -0.07953   -0.00097
 56 Pd    0.04197   -0.07407    0.03929
 57 Pd    0.05336   -0.07386    0.05328
 58 Au   -0.01807   -0.00174    0.02700
 59 Pd   -0.08165   -0.02238   -0.01209
 60 Pd   -0.01386   -0.00119    0.10007
 61 Pd    0.02806   -0.01138    0.06184
 62 Pd   -0.00957   -0.00839    0.05111
 63 Pd   -0.01087   -0.00246    0.06298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703505   -0.016441    9.965687    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133877    2.469566    9.967736    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522494   -0.016186    9.963507    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931324    2.483315    9.984448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360371    3.315496   12.319990    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.955443    0.824917   12.326880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558651    3.318513   12.321172    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.126972    0.812292   12.296481    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544656    1.677895   14.661106    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949164    4.084671   14.634133    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367255    1.637402   14.672200    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794761    4.097756   14.642884    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221638    4.923737   16.959816    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794933    2.449191   16.959941    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366680    4.919997   16.957362    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967045    2.479630   16.952347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542337    4.914092   10.008651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970231    7.359303    9.985703    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370183    4.933165   10.008494    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793673    7.373940   10.005601    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209400    8.166425   12.306851    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.775578    5.742175   12.308909    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386860    8.145593   12.299708    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972854    5.714618   12.307829    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372942    6.541039   14.625801    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.789140    8.994151   14.647168    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226771    6.550192   14.646276    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.657653    8.994941   14.642315    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394322    0.002819   16.948031    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642863    7.350267   16.945466    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553845    0.008332   17.041285    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783333    7.343678   16.967783    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.367089   -0.033574    9.877645    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804775    2.489701    9.896407    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884824   -0.010537    9.947987    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298368    2.464330    9.963133    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.716760    3.302756   12.315734    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.291867    0.816606   12.314697    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202321    3.305330   12.321542    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.786591    0.832217   12.344228    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226362    1.636104   14.680694    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646262    4.098453   14.670127    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695387    1.657149   14.681727    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120404    4.087608   14.651737    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545077    4.899212   16.963464    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111980    2.479804   16.950838    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699910    4.913937   16.939235    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284603    2.457735   16.953004    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213708    4.930605    9.990606    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626328    7.362984    9.981547    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711300    4.921752    9.967055    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119895    7.343674    9.980360    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.543219    8.155067   12.297869    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134344    5.726471   12.309192    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044468    8.167712   12.332865    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.620091    5.750127   12.315691    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042851    6.550624   14.654473    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459070    9.012194   14.671992    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538049    6.537511   14.659135    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947417    9.018778   14.663389    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.676295    0.003861   16.969998    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970043    7.372509   16.964524    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864090    0.002583   16.945254    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111598    7.375952   16.961721    ( 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 10:04:33  -187.147382  -2.23
iter:   2 10:07:00  -200.948167  -1.87  -2.08
iter:   3 10:09:27  -185.078516  -2.35  -1.76
iter:   4 10:11:53  -184.412089  -3.06  -2.43
iter:   5 10:14:19  -184.325396  -3.61  -2.71
iter:   6 10:16:47  -184.291197c -3.92  -2.85
iter:   7 10:19:13  -184.280249c -4.65  -3.06
iter:   8 10:21:39  -184.275368c -4.62  -3.18
iter:   9 10:23:49  -184.273016c -4.93  -3.30
iter:  10 10:26:11  -184.273017c -5.59  -3.42
iter:  11 10:28:38  -184.273603c -5.64  -3.48
iter:  12 10:31:05  -184.271910c -5.43  -3.45
iter:  13 10:33:28  -184.270917c -5.58  -3.56
iter:  14 10:35:50  -184.270501c -6.09  -3.78
iter:  15 10:38:12  -184.270203c -6.33  -3.83
iter:  16 10:40:34  -184.270333c -6.32  -3.88
iter:  17 10:42:55  -184.270085c -6.52  -3.89
iter:  18 10:45:16  -184.269839c -6.56  -3.95
iter:  19 10:47:40  -184.269893c -6.58  -4.05c
iter:  20 10:50:02  -184.269839c -6.67  -4.21c
iter:  21 10:52:25  -184.269825c -7.03  -4.28c
iter:  22 10:54:49  -184.269920c -7.07  -4.38c
iter:  23 10:57:13  -184.269928c -7.44c -4.46c

Converged after 23 iterations.

Dipole moment: (-27.614596, -0.734388, 0.019171) |e|*Ang

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

Kinetic:       -318.019445
Potential:      +45.717315
External:        +0.000000
XC:             +94.374915
Entropy (-ST):   -3.534562
Local:           -4.575431
--------------------------
Free energy:   -186.037210
Extrapolated:  -184.269928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44462    1.40826
  0   478     -0.43687    1.37547
  0   479     -0.43078    1.34899
  0   480     -0.40523    1.23222

  1   477     -0.39258    1.17160
  1   478     -0.38439    1.13161
  1   479     -0.37490    1.08468
  1   480     -0.34685    0.94472


Fermi level: -0.35792

No gap

Forces in eV/Ang:
  0 Pd   -0.00576   -0.00930   -0.05825
  1 Pd    0.00517   -0.00102   -0.03267
  2 Pd    0.00230   -0.00235   -0.04931
  3 Pd    0.01054   -0.02266   -0.01640
  4 Pd    0.05665   -0.05680   -0.05523
  5 Au   -0.04550   -0.01421   -0.06569
  6 Pd   -0.01283   -0.07532    0.02736
  7 Au    0.06450    0.01036   -0.00943
  8 Pd   -0.00670   -0.06781    0.02081
  9 Pd    0.00086   -0.00254    0.01609
 10 Pd   -0.00385   -0.01002   -0.01169
 11 Au    0.01695   -0.02210    0.01755
 12 Pd   -0.01613   -0.01044    0.07301
 13 Pd    0.00575    0.02792    0.09401
 14 Pd   -0.00677    0.00256    0.04212
 15 Pd    0.00973    0.01954    0.08716
 16 Pd    0.00258    0.02027   -0.03385
 17 Pd   -0.01276   -0.00488   -0.07205
 18 Pd    0.01346    0.00444   -0.04131
 19 Pd    0.01050   -0.00002   -0.05815
 20 Pd    0.00494    0.06257    0.01149
 21 Pd    0.02395   -0.02067    0.02899
 22 Pd   -0.01469    0.04346    0.03604
 23 Pd   -0.02735    0.02551    0.03049
 24 Pd   -0.00225    0.03557    0.01733
 25 Au    0.00386    0.02144    0.07383
 26 Pd   -0.03090    0.00554    0.01643
 27 Pd   -0.04902    0.04264    0.04728
 28 Pd   -0.01005   -0.00060    0.07746
 29 Pd   -0.01407    0.00522    0.04523
 30 Au   -0.00509   -0.00392    0.13705
 31 Pd   -0.00645   -0.00715    0.03195
 32 Au    0.01505    0.00664   -0.14445
 33 Au   -0.00637   -0.01775   -0.11600
 34 Pd   -0.01540   -0.00144   -0.01763
 35 Pd    0.02335    0.01229   -0.01386
 36 Au   -0.02300   -0.02700   -0.03488
 37 Au   -0.08130    0.00699   -0.02516
 38 Pd   -0.02163   -0.07260   -0.05842
 39 Au    0.06296    0.01966   -0.10999
 40 Pd   -0.01479    0.00936   -0.05341
 41 Pd   -0.01339   -0.01063   -0.01257
 42 Pd    0.01444   -0.02470   -0.01061
 43 Pd    0.00513    0.01551    0.00261
 44 Pd    0.00150    0.00667    0.07589
 45 Pd   -0.00432    0.00017    0.08835
 46 Pd    0.02000    0.00571    0.06442
 47 Pd   -0.01130    0.02233    0.11608
 48 Pd   -0.00223    0.00595   -0.03919
 49 Pd    0.00583   -0.00468   -0.04740
 50 Pd   -0.00621    0.00139   -0.05717
 51 Pd   -0.00104   -0.01363   -0.04039
 52 Au   -0.01919    0.08352   -0.03675
 53 Pd   -0.04158    0.02526    0.01477
 54 Pd    0.01770    0.03537   -0.06529
 55 Au    0.04661   -0.00159   -0.00491
 56 Pd    0.02433   -0.00770   -0.03022
 57 Pd    0.00687    0.00320   -0.05002
 58 Au   -0.00460    0.00011    0.03949
 59 Pd    0.02464   -0.02409   -0.02632
 60 Pd    0.01444   -0.00729    0.06938
 61 Pd    0.00147   -0.00666    0.04598
 62 Pd   -0.00097   -0.01958    0.09274
 63 Pd    0.01242   -0.01748    0.08334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702552   -0.021765    9.948256    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137250    2.472631    9.955130    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519957   -0.020510    9.946204    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.928507    2.483620    9.979833    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367734    3.311348   12.309186    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.955591    0.822517   12.311844    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558693    3.316903   12.325309    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133230    0.814162   12.293642    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540642    1.671359   14.673465    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948848    4.084506   14.638564    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364324    1.637915   14.680768    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797325    4.095240   14.649806    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219925    4.923724   16.973250    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795703    2.452644   16.976887    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362949    4.921290   16.964210    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971121    2.488621   16.967065    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543222    4.917609   10.004884    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971833    7.354743    9.969671    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370401    4.939000   10.003270    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795033    7.374043    9.996711    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208607    8.171856   12.306479    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776195    5.739910   12.312053    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384162    8.143325   12.300801    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970774    5.715965   12.312168    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369428    6.540362   14.626846    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794093    9.000291   14.664738    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224257    6.549313   14.652248    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649556    8.999303   14.654904    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396026    0.003444   16.961047    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642031    7.346775   16.951634    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.554928    0.008454   17.080726    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779862    7.336463   16.977136    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369296   -0.035471    9.831660    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.802907    2.488603    9.856916    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884549   -0.011587    9.933986    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306607    2.468055    9.953073    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.715770    3.302645   12.310043    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284797    0.816792   12.310244    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196530    3.301640   12.312484    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.787899    0.838210   12.322850    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227301    1.638927   14.684485    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646484    4.099068   14.674743    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699154    1.655873   14.686985    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120066    4.090381   14.655470    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546856    4.896361   16.978923    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109834    2.484587   16.965725    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.703126    4.915057   16.946606    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281788    2.461937   16.974129    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214304    4.937105    9.982846    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624973    7.359217    9.968462    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711837    4.923702    9.949985    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118846    7.334452    9.968503    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540924    8.161467   12.291510    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130881    5.728269   12.311720    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048401    8.173073   12.323274    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623616    5.748150   12.314816    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047069    6.545750   14.654662    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461065    9.009377   14.672228    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.536333    6.535534   14.669087    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945635    9.015381   14.662795    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.674459    0.003259   16.986859    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972992    7.371086   16.975621    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863422   -0.000238   16.960021    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111660    7.373860   16.977763    ( 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 11:00:43  -186.435626  -2.22
iter:   2 11:03:06  -184.914400  -2.23  -2.12
iter:   3 11:05:33  -184.995388  -3.24  -2.50
iter:   4 11:08:00  -184.355681  -3.70  -2.35
iter:   5 11:10:28  -184.319906  -4.11  -2.82
iter:   6 11:12:55  -184.308426c -4.26  -3.04
iter:   7 11:15:22  -184.306227c -4.70  -3.20
iter:   8 11:17:50  -184.303842c -4.93  -3.29
iter:   9 11:20:16  -184.304199c -5.50  -3.39
iter:  10 11:22:44  -184.316636c -5.17  -3.43
iter:  11 11:25:11  -184.302954c -5.20  -3.18
iter:  12 11:27:40  -184.302400c -5.65  -3.62
iter:  13 11:30:07  -184.302179c -6.18  -3.79
iter:  14 11:32:31  -184.301605c -6.20  -3.87
iter:  15 11:34:57  -184.301720c -6.23  -3.96
iter:  16 11:37:25  -184.302149c -6.10  -4.00c
iter:  17 11:39:46  -184.301276c -6.60  -3.80
iter:  18 11:42:07  -184.301274c -7.00  -4.20c
iter:  19 11:44:29  -184.301272c -7.15  -4.29c
iter:  20 11:46:51  -184.301300c -7.04  -4.33c
iter:  21 11:49:14  -184.301325c -7.28  -4.43c
iter:  22 11:51:35  -184.301398c -7.59c -4.51c

Converged after 22 iterations.

Dipole moment: (-27.390244, 0.328595, 0.021489) |e|*Ang

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

Kinetic:       -328.984038
Potential:      +54.865713
External:        +0.000000
XC:             +96.189812
Entropy (-ST):   -3.526992
Local:           -4.609388
--------------------------
Free energy:   -186.064894
Extrapolated:  -184.301398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44773    1.40230
  0   478     -0.44203    1.37814
  0   479     -0.43590    1.35158
  0   480     -0.40938    1.23040

  1   477     -0.39659    1.16906
  1   478     -0.38918    1.13283
  1   479     -0.37950    1.08505
  1   480     -0.35095    0.94257


Fermi level: -0.36245

No gap

Forces in eV/Ang:
  0 Pd   -0.00270    0.01748    0.02384
  1 Pd   -0.00305   -0.01962    0.01067
  2 Pd    0.01604    0.01334   -0.01587
  3 Pd    0.02816   -0.02222   -0.02317
  4 Pd    0.01132   -0.03274   -0.02217
  5 Au    0.00583   -0.01617   -0.00053
  6 Pd    0.00025   -0.06841    0.01146
  7 Au   -0.02587   -0.01533   -0.03041
  8 Pd    0.03881   -0.03194    0.02417
  9 Pd    0.00697   -0.03349    0.00543
 10 Pd    0.01963   -0.03835   -0.07395
 11 Au   -0.00787   -0.02285   -0.00174
 12 Pd   -0.00600   -0.01662    0.04359
 13 Pd    0.00897    0.01032    0.04878
 14 Pd    0.01123   -0.00048    0.03034
 15 Pd   -0.01677   -0.03398    0.05805
 16 Pd    0.00278   -0.00228    0.00100
 17 Pd   -0.03119    0.02588   -0.00594
 18 Pd    0.02356   -0.03102   -0.01480
 19 Pd    0.00360    0.00235   -0.01309
 20 Pd    0.01329    0.01415    0.01217
 21 Pd    0.03464   -0.00036    0.00940
 22 Pd    0.01761    0.08401    0.01118
 23 Pd   -0.03343    0.01447   -0.00197
 24 Pd    0.02899    0.05178    0.03894
 25 Au   -0.04217   -0.01831    0.03228
 26 Pd   -0.01295    0.01402   -0.00576
 27 Pd    0.01710    0.02917    0.00412
 28 Pd   -0.01290   -0.00311    0.04072
 29 Pd   -0.01037    0.02000    0.02855
 30 Au   -0.00926    0.00891    0.05690
 31 Pd    0.00906    0.02762    0.02164
 32 Au   -0.00344   -0.00431   -0.04525
 33 Au    0.01963    0.00758   -0.04142
 34 Pd   -0.00889    0.00044   -0.01926
 35 Pd   -0.02337   -0.00825    0.00278
 36 Au   -0.01681   -0.04336   -0.02342
 37 Au    0.02361    0.01535   -0.03608
 38 Pd    0.00860   -0.03881   -0.06930
 39 Au   -0.00472   -0.00962   -0.04190
 40 Pd   -0.02504   -0.02852   -0.03286
 41 Pd   -0.01460   -0.03645   -0.00883
 42 Pd   -0.03314   -0.01118    0.00568
 43 Pd    0.01183   -0.03433    0.01344
 44 Pd   -0.01152    0.02618    0.04272
 45 Pd    0.00418   -0.02941    0.05601
 46 Pd    0.00552    0.00393    0.05587
 47 Pd    0.00258    0.00101    0.04025
 48 Pd   -0.01153   -0.04155   -0.01266
 49 Pd    0.02102    0.02673    0.00135
 50 Pd   -0.00952   -0.01333   -0.00056
 51 Pd    0.00489    0.03832   -0.01242
 52 Au   -0.00963    0.01084   -0.04454
 53 Pd   -0.00808    0.02500   -0.02109
 54 Pd   -0.03264    0.03903   -0.05769
 55 Au    0.00671    0.03721   -0.02388
 56 Pd   -0.02137    0.06248   -0.01067
 57 Pd   -0.02904    0.04947   -0.04113
 58 Au    0.00440    0.02399    0.02025
 59 Pd    0.04388    0.00986    0.01947
 60 Pd    0.01406    0.00347    0.02704
 61 Pd   -0.01741    0.00503    0.01875
 62 Pd    0.00455   -0.00698    0.02968
 63 Pd    0.01201   -0.00743    0.03411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701840   -0.022258    9.943542    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138601    2.472009    9.950414    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520589   -0.021305    9.935718    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.930285    2.481641    9.974948    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371331    3.306599   12.301885    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.959902    0.819362   12.304718    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559040    3.310581   12.327856    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129660    0.813028   12.288807    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543070    1.665671   14.683668    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949797    4.080478   14.641486    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365330    1.633952   14.676972    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797048    4.091806   14.653267    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218756    4.921946   16.983690    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797109    2.454909   16.989171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362458    4.921846   16.970184    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970998    2.488769   16.979644    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543994    4.918540   10.004305    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969423    7.355508    9.962368    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372976    4.938363   10.000018    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795870    7.374374    9.992211    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209603    8.174195   12.307327    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780252    5.739349   12.313874    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385187    8.151211   12.301096    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966224    5.717733   12.313312    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370925    6.544573   14.631847    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.792215    9.001541   14.676626    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222447    6.550204   14.654410    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648387    9.003955   14.661332    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395752    0.003453   16.970869    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640717    7.347149   16.957035    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.554405    0.009732   17.105334    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779329    7.336136   16.984244    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369782   -0.036817    9.805235    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804261    2.488950    9.833244    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883580   -0.011862    9.923801    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307572    2.468665    9.948040    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.713946    3.297836   12.305149    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.288174    0.818561   12.303935    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.195261    3.297933   12.300410    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.784013    0.839622   12.307986    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225358    1.636673   14.685263    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645244    4.095352   14.676748    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696800    1.654552   14.690870    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121034    4.087070   14.659300    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546387    4.897725   16.990460    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109379    2.483532   16.978125    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704945    4.916050   16.955388    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280766    2.463644   16.987102    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213424    4.935550    9.978406    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626569    7.360561    9.962731    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711117    4.923072    9.942167    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118811    7.334490    9.961407    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539165    8.162973   12.284042    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129724    5.731394   12.310029    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046039    8.180613   12.312451    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624278    5.751154   12.311360    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046002    6.551000   14.654865    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458634    9.013524   14.669242    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.536005    6.537750   14.675637    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948715    9.015563   14.665827    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.674778    0.003659   16.997622    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972419    7.371141   16.982769    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863611   -0.001990   16.968692    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112732    7.372410   16.988115    ( 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 11:55:01  -185.818075  -2.55
iter:   2 11:57:22  -192.205284  -2.22  -2.22
iter:   3 11:59:44  -184.839618  -2.57  -1.93
iter:   4 12:02:05  -184.390119  -3.41  -2.53
iter:   5 12:04:25  -184.330182  -4.06  -2.82
iter:   6 12:06:43  -184.321292c -4.53  -3.09
iter:   7 12:09:06  -184.322780c -4.66  -3.21
iter:   8 12:11:28  -184.314145c -4.88  -3.22
iter:   9 12:13:52  -184.313496c -5.55  -3.52
iter:  10 12:16:13  -184.313971c -6.06  -3.57
iter:  11 12:18:34  -184.312663c -5.58  -3.58
iter:  12 12:20:57  -184.312555c -5.96  -3.84
iter:  13 12:23:21  -184.312436c -6.41  -3.99
iter:  14 12:25:44  -184.312009c -6.46  -4.09c
iter:  15 12:28:07  -184.312491c -6.41  -4.11c
iter:  16 12:30:31  -184.311942c -6.45  -3.86
iter:  17 12:32:47  -184.311703c -6.98  -4.30c
iter:  18 12:34:58  -184.311687c -7.28  -4.42c
iter:  19 12:37:09  -184.311719c -7.51c -4.52c

Converged after 19 iterations.

Dipole moment: (-26.893690, 0.663646, 0.021426) |e|*Ang

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

Kinetic:       -335.706977
Potential:      +60.447584
External:        +0.000000
XC:             +97.340651
Entropy (-ST):   -3.522312
Local:           -4.631822
--------------------------
Free energy:   -186.072876
Extrapolated:  -184.311719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45187    1.40253
  0   478     -0.44663    1.38034
  0   479     -0.44035    1.35320
  0   480     -0.41254    1.22604

  1   477     -0.39969    1.16428
  1   478     -0.39357    1.13434
  1   479     -0.38380    1.08613
  1   480     -0.35494    0.94207


Fermi level: -0.36653

No gap

Forces in eV/Ang:
  0 Pd    0.00214    0.01526    0.01759
  1 Pd   -0.00046   -0.01428    0.01999
  2 Pd    0.01343    0.01712    0.01890
  3 Pd    0.02422   -0.01119   -0.01611
  4 Pd   -0.01191    0.02283    0.00277
  5 Au   -0.06706   -0.00168    0.01538
  6 Pd   -0.00004   -0.04555    0.01044
  7 Au    0.05244   -0.02190    0.01716
  8 Pd    0.02436   -0.02384   -0.00705
  9 Pd    0.00572   -0.01287    0.00287
 10 Pd    0.02305   -0.01388   -0.03470
 11 Au   -0.00552   -0.00949   -0.02367
 12 Pd    0.00492   -0.00412   -0.00016
 13 Pd   -0.00454   -0.01144   -0.00531
 14 Pd    0.01005   -0.00527    0.00918
 15 Pd   -0.00601   -0.03898    0.00833
 16 Pd    0.00414   -0.01898    0.01528
 17 Pd   -0.00751    0.01631    0.02444
 18 Pd    0.00820   -0.01922    0.01287
 19 Pd   -0.00524   -0.00275    0.01866
 20 Pd   -0.00642    0.01546    0.01753
 21 Pd   -0.01353    0.01244    0.00628
 22 Pd    0.01545    0.01402    0.00959
 23 Pd    0.01721    0.00161    0.00469
 24 Pd    0.01722    0.01077    0.00590
 25 Au   -0.00470   -0.00042   -0.01250
 26 Pd    0.00867   -0.00099   -0.00540
 27 Pd    0.00969    0.00833   -0.00893
 28 Pd   -0.00424    0.00031   -0.00132
 29 Pd   -0.00649    0.01863    0.00729
 30 Au   -0.00495   -0.00232    0.00150
 31 Pd    0.01901    0.02806    0.02193
 32 Au   -0.00662    0.00756   -0.00326
 33 Au    0.01035   -0.00025   -0.00144
 34 Pd   -0.00203    0.00691   -0.00605
 35 Pd   -0.02799   -0.01520   -0.01195
 36 Au    0.00539    0.03314    0.01561
 37 Au   -0.05001   -0.01291    0.00375
 38 Pd    0.00897   -0.01416   -0.01338
 39 Au    0.05860   -0.01957   -0.01747
 40 Pd   -0.01925   -0.03347   -0.03814
 41 Pd   -0.00601   -0.00825   -0.01672
 42 Pd   -0.02406    0.00269    0.01102
 43 Pd    0.00037   -0.02043    0.00459
 44 Pd   -0.00868    0.01718   -0.00054
 45 Pd    0.00242   -0.02359    0.01543
 46 Pd   -0.00889    0.00295    0.01026
 47 Pd    0.00729   -0.01001   -0.01334
 48 Pd   -0.00419   -0.02560   -0.00543
 49 Pd    0.00835    0.01872    0.01252
 50 Pd   -0.00267   -0.01349    0.03048
 51 Pd    0.00170    0.03497   -0.00728
 52 Au    0.00646    0.01945    0.00802
 53 Pd   -0.01539   -0.00886    0.00079
 54 Pd   -0.02411   -0.00141   -0.02091
 55 Au    0.01733    0.00554    0.00006
 56 Pd   -0.02442    0.04142   -0.00785
 57 Pd   -0.00877    0.03080   -0.02578
 58 Au   -0.00246    0.01224   -0.01345
 59 Pd    0.00221    0.02171    0.00255
 60 Pd    0.00349    0.00922    0.01169
 61 Pd   -0.01494    0.00887    0.00950
 62 Pd   -0.00164    0.00222   -0.01208
 63 Pd   -0.00159    0.01044   -0.01008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701954   -0.020553    9.945388    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138577    2.470387    9.952270    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522296   -0.019543    9.936598    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933358    2.479964    9.972929    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370535    3.307953   12.301196    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.954981    0.818612   12.305002    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558840    3.305283   12.328935    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133257    0.810732   12.290331    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545608    1.662133   14.684456    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950772    4.078868   14.642271    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367976    1.632189   14.672707    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796304    4.090504   14.651363    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219091    4.921210   16.984607    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796847    2.454009   16.989682    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.363543    4.921300   16.971523    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970248    2.484500   16.981785    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544488    4.916612   10.005978    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968359    7.357385    9.964341    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374152    4.936169   10.001049    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795419    7.374104    9.993783    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209086    8.175899   12.309246    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779644    5.740565   12.314646    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386755    8.154074   12.301871    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967260    5.718281   12.313915    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372796    6.545814   14.633197    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791992    9.002239   14.676758    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223186    6.550122   14.653992    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648897    9.005416   14.661247    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395160    0.003472   16.971773    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639821    7.349323   16.958306    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553612    0.009563   17.107174    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781400    7.339310   16.987235    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369335   -0.035594    9.803441    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805264    2.488337    9.831440    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.882953   -0.010947    9.922191    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304623    2.467052    9.946502    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714220    3.300268   12.306278    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284692    0.817463   12.303529    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196333    3.296414   12.297468    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.788235    0.837543   12.303593    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223166    1.632979   14.681720    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644387    4.094118   14.675006    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694157    1.654517   14.691935    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121099    4.084555   14.660143    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545391    4.899751   16.991528    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109729    2.480709   16.980992    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704225    4.916506   16.957361    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281321    2.462744   16.986968    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212992    4.932654    9.977627    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627642    7.362736    9.963551    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710652    4.921525    9.944778    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118942    7.338403    9.959958    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539681    8.164871   12.284487    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128245    5.730789   12.309933    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043356    8.182072   12.308725    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.625764    5.751589   12.310862    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043419    6.555912   14.654217    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457715    9.016968   14.666188    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.535706    6.539650   14.674552    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949033    9.017825   14.666278    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.675451    0.004671   16.999897    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970689    7.372073   16.984419    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863457   -0.001920   16.968182    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112739    7.373347   16.987937    ( 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 12:40:22  -184.433831  -3.47
iter:   2 12:42:40  -185.075473  -3.31  -2.79
iter:   3 12:44:33  -184.378057  -3.64  -2.38
iter:   4 12:46:41  -184.319109  -4.65  -2.89
iter:   5 12:48:56  -184.318011c -5.36  -3.49
iter:   6 12:51:05  -184.316482c -5.58  -3.65
iter:   7 12:53:18  -184.316079c -5.52  -3.77
iter:   8 12:55:27  -184.316009c -6.08  -3.93
iter:   9 12:57:37  -184.316014c -6.58  -4.00
iter:  10 12:59:50  -184.315864c -6.74  -3.94
iter:  11 13:02:06  -184.315852c -6.46  -4.11c
iter:  12 13:04:20  -184.315707c -6.91  -4.27c
iter:  13 13:06:21  -184.315734c -7.24  -4.35c
iter:  14 13:08:27  -184.315708c -7.49c -4.39c

Converged after 14 iterations.

Dipole moment: (-26.671925, 0.322562, 0.020216) |e|*Ang

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

Kinetic:       -336.176890
Potential:      +60.811940
External:        +0.000000
XC:             +97.413001
Entropy (-ST):   -3.520801
Local:           -4.603358
--------------------------
Free energy:   -186.076109
Extrapolated:  -184.315708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45280    1.40523
  0   478     -0.44692    1.38037
  0   479     -0.44080    1.35392
  0   480     -0.41219    1.22303

  1   477     -0.39950    1.16197
  1   478     -0.39402    1.13515
  1   479     -0.38439    1.08760
  1   480     -0.35520    0.94194


Fermi level: -0.36682

No gap

Forces in eV/Ang:
  0 Pd    0.01044    0.00767    0.01755
  1 Pd   -0.00836   -0.00295    0.02100
  2 Pd   -0.00070   -0.00181    0.00346
  3 Pd    0.01261    0.00320   -0.00523
  4 Pd   -0.00740   -0.01172    0.00446
  5 Au    0.03531    0.01530    0.00983
  6 Pd    0.00471    0.01747    0.00778
  7 Au   -0.03828    0.01567    0.01329
  8 Pd    0.00213    0.01879    0.01209
  9 Pd   -0.01428    0.00634    0.01600
 10 Pd    0.00256    0.00619   -0.02115
 11 Au    0.00603    0.00150   -0.00250
 12 Pd    0.00047   -0.00479   -0.02465
 13 Pd   -0.00284    0.00078   -0.02171
 14 Pd    0.00302   -0.00311   -0.01271
 15 Pd   -0.00027   -0.00445   -0.01528
 16 Pd   -0.00054   -0.00107    0.01991
 17 Pd    0.00088   -0.00671    0.02300
 18 Pd   -0.00255    0.00090    0.00841
 19 Pd   -0.00178   -0.00218    0.01451
 20 Pd    0.00044   -0.03149    0.00185
 21 Pd    0.00050    0.00595   -0.00199
 22 Pd   -0.00255   -0.01044    0.00861
 23 Pd   -0.00319   -0.00338    0.00527
 24 Pd    0.00076    0.00168    0.01904
 25 Au   -0.01395   -0.01173    0.01212
 26 Pd   -0.00242   -0.00722    0.01187
 27 Pd    0.01024   -0.00560   -0.00491
 28 Pd   -0.00029    0.00286   -0.01085
 29 Pd    0.00156   -0.00037   -0.00292
 30 Au   -0.00146   -0.00319   -0.00358
 31 Pd    0.00113    0.00363   -0.00629
 32 Au   -0.00686    0.00968   -0.00066
 33 Au   -0.00735    0.00362   -0.00126
 34 Pd    0.00384   -0.00851   -0.01776
 35 Pd    0.00681   -0.00455   -0.00133
 36 Au    0.00570   -0.02612    0.00895
 37 Au    0.03370    0.01813    0.00019
 38 Pd   -0.00285    0.01121    0.00743
 39 Au   -0.03483    0.00808   -0.01349
 40 Pd   -0.00593    0.01265   -0.00592
 41 Pd   -0.00191    0.00841    0.00898
 42 Pd    0.00319    0.00629   -0.00412
 43 Pd    0.00889    0.00527    0.01847
 44 Pd   -0.00178    0.00018   -0.02732
 45 Pd    0.00377    0.00617   -0.00947
 46 Pd   -0.00409   -0.00065   -0.02037
 47 Pd   -0.00222    0.00410   -0.02411
 48 Pd   -0.00087    0.00506    0.00216
 49 Pd   -0.00613   -0.00040    0.00542
 50 Pd    0.00944   -0.00060    0.01516
 51 Pd    0.00733   -0.00210    0.00417
 52 Au   -0.00552   -0.03194    0.00046
 53 Pd    0.02260    0.00829    0.00549
 54 Pd    0.00378   -0.00360    0.00098
 55 Au   -0.01584    0.01062   -0.00175
 56 Pd    0.00237   -0.00445    0.00759
 57 Pd   -0.01219   -0.00492   -0.00530
 58 Au   -0.00222   -0.01670   -0.00418
 59 Pd    0.01608   -0.00712    0.01360
 60 Pd   -0.00167   -0.00068   -0.00593
 61 Pd   -0.00116   -0.00483   -0.01060
 62 Pd   -0.00293    0.00451   -0.01079
 63 Pd   -0.00405   -0.00007   -0.02365

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.133    55.133   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    240.055   240.055   1.1% |
Hamiltonian:                                30.658     0.128   0.0% |
 Atomic:                                     4.628     3.212   0.0% |
  XC Correction:                             1.416     1.416   0.0% |
 Calculate atomic Hamiltonians:             19.126    19.126   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.675     6.675   0.0% |
LCAO initialization:                       301.681     0.441   0.0% |
 LCAO eigensolver:                          13.647     0.004   0.0% |
  Calculate projections:                     0.221     0.221   0.0% |
  DenseAtomicCorrection:                     0.138     0.138   0.0% |
  Distribute overlap matrix:                 0.347     0.347   0.0% |
  Orbital Layouts:                           2.124     2.124   0.0% |
  Potential matrix:                         10.652    10.652   0.0% |
  Sum over cells:                            0.161     0.161   0.0% |
 LCAO to grid:                             284.532   284.532   1.3% ||
 Set positions (LCAO WFS):                   3.061     0.719   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.756     1.756   0.0% |
  ST tci:                                    0.444     0.444   0.0% |
  mktci:                                     0.139     0.139   0.0% |
PWDescriptor:                                0.763     0.763   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               20806.414  1108.613   5.2% |-|
 Davidson:                               17461.260  3367.251  15.6% |-----|
  Apply H:                                1517.311  1491.698   6.9% |--|
   HMM T:                                   25.612    25.612   0.1% |
  Subspace diag:                          2818.133     0.041   0.0% |
   calc_h_matrix:                         2003.413   510.431   2.4% ||
    Apply H:                              1492.982  1466.971   6.8% |--|
     HMM T:                                 26.011    26.011   0.1% |
   diagonalize:                             84.278    84.278   0.4% |
   rotate_psi:                             730.400   730.400   3.4% ||
  calc. matrices:                         6230.837  3260.006  15.1% |-----|
   Apply H:                               2970.831  2919.120  13.6% |----|
    HMM T:                                  51.711    51.711   0.2% |
  diagonalize:                            2178.683  2178.683  10.1% |---|
  rotate_psi:                             1349.046  1349.046   6.3% |--|
 Density:                                 1446.550     0.008   0.0% |
  Atomic density matrices:                   2.802     2.802   0.0% |
  Mix:                                     567.696   567.696   2.6% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          875.899   875.892   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              729.416     2.941   0.0% |
  Atomic:                                  126.818    92.074   0.4% |
   XC Correction:                           34.744    34.744   0.2% |
  Calculate atomic Hamiltonians:           454.437   454.437   2.1% ||
  Communicate:                               0.089     0.089   0.0% |
  Poisson:                                   1.584     1.584   0.0% |
  XC 3D grid:                              143.547   143.547   0.7% |
 Orthonormalize:                            60.575     0.003   0.0% |
  calc_s_matrix:                            10.598    10.598   0.0% |
  inverse-cholesky:                          1.124     1.124   0.0% |
  projections:                              33.251    33.251   0.2% |
  rotate_psi_s:                             15.599    15.599   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      87.779    87.779   0.4% |
-------------------------------------------------------------------
Total:                                             21522.560 100.0%

Memory usage: 2.06 GiB
Date: Wed Mar 29 13:09:05 2023
