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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 18:30:31 2023
Arch:   x86_64
Pid:    82763
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: 252.18 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 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 Au     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 Au    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 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 18:38:22  -240.926361
iter:   2 18:41:05  -226.731474  -1.30  -1.20
iter:   3 18:43:53  -240.270684  -1.38  -1.26
iter:   4 18:46:39  -211.989160  -1.25  -1.23
iter:   5 18:49:24  -201.906284  -0.71  -1.36
iter:   6 18:52:08  -194.924154  -1.78  -1.70
iter:   7 18:54:50  -190.251616  -2.15  -1.78
iter:   8 18:57:31  -187.550299  -2.17  -1.83
iter:   9 19:00:17  -189.259776  -2.27  -1.94
iter:  10 19:03:03  -186.406050  -2.35  -1.96
iter:  11 19:05:44  -186.173401  -3.16  -2.11
iter:  12 19:08:26  -186.074708c -3.10  -2.14
iter:  13 19:11:10  -185.980830c -3.07  -2.22
iter:  14 19:13:52  -185.819655c -3.06  -2.29
iter:  15 19:16:32  -186.106121c -3.30  -2.47
iter:  16 19:19:15  -185.670094c -3.39  -2.42
iter:  17 19:21:57  -185.643109c -3.91  -2.72
iter:  18 19:24:15  -185.625242c -4.04  -2.87
iter:  19 19:26:15  -185.624707c -4.54  -2.99
iter:  20 19:29:42  -185.616813c -4.53  -3.07
iter:  21 19:32:33  -185.617485c -4.58  -3.13
iter:  22 19:35:49  -185.615589c -5.08  -3.23
iter:  23 19:38:39  -185.612078c -5.04  -3.25
iter:  24 19:41:35  -185.611401c -5.44  -3.43
iter:  25 19:44:38  -185.614274c -5.53  -3.51
iter:  26 19:47:41  -185.611956c -6.05  -3.50
iter:  27 19:51:18  -185.612777c -6.05  -3.59
iter:  28 19:54:13  -185.612381c -5.67  -3.62
iter:  29 19:57:19  -185.612749c -6.19  -3.66
iter:  30 20:00:18  -185.612456c -6.33  -3.77
iter:  31 20:03:15  -185.612867c -6.28  -3.89
iter:  32 20:05:45  -185.612048c -6.41  -3.98
iter:  33 20:08:20  -185.612347c -6.65  -3.93
iter:  34 20:11:38  -185.612110c -6.78  -4.22c
iter:  35 20:14:24  -185.612471c -6.81  -4.26c
iter:  36 20:17:14  -185.612014c -6.93  -4.30c
iter:  37 20:19:51  -185.612058c -7.62c -4.57c

Converged after 37 iterations.

Dipole moment: (-29.990149, -1.090596, 0.010422) |e|*Ang

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

Kinetic:       -311.626059
Potential:      +38.074247
External:        +0.000000
XC:             +94.169930
Entropy (-ST):   -3.542306
Local:           -4.459021
--------------------------
Free energy:   -187.383211
Extrapolated:  -185.612058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44601    1.45701
  0   478     -0.43197    1.39974
  0   479     -0.42431    1.36706
  0   480     -0.40506    1.28101

  1   477     -0.38552    1.18877
  1   478     -0.36815    1.10383
  1   479     -0.35143    1.02063
  1   480     -0.34478    0.98738


Fermi level: -0.34731

No gap

Forces in eV/Ang:
  0 Pd   -0.00849    0.07973   -0.03998
  1 Pd   -0.21835   -0.02007   -0.06203
  2 Pd   -0.02641   -0.08828   -0.20918
  3 Au   -0.18062   -0.20891   -0.65508
  4 Pd    0.11806    0.14152    0.57451
  5 Au    0.08777    0.15523    0.04016
  6 Pd   -0.13740    0.22544    0.38589
  7 Au   -0.27799    0.02380    0.02740
  8 Pd   -0.09257    0.23800    0.26934
  9 Pd    0.00220   -0.00369   -0.06374
 10 Pd    0.16387    0.22340    0.14428
 11 Pd   -0.01678   -0.01834   -0.02758
 12 Pd   -0.15865   -0.00557   -0.09015
 13 Pd    0.02113    0.01480   -0.11642
 14 Pd    0.08174   -0.12270   -0.09621
 15 Pd    0.00775    0.04392   -0.10906
 16 Au   -0.32476    0.17335   -0.45829
 17 Pd   -0.07345    0.12548    0.03831
 18 Au    0.11870    0.18358   -0.49029
 19 Au    0.08739    0.16110   -0.46128
 20 Pd   -0.24796   -0.14657    0.05868
 21 Pd   -0.05661   -0.04047    0.39255
 22 Pd   -0.16600   -0.07382    0.27392
 23 Pd   -0.03218    0.13985    0.44631
 24 Pd    0.10997   -0.06230   -0.21952
 25 Pd   -0.16591   -0.07301    0.10087
 26 Pd   -0.19764   -0.11666    0.11746
 27 Au   -0.09929   -0.05306    0.44586
 28 Pd    0.10291    0.04526    0.00946
 29 Pd   -0.07010    0.01147    0.02263
 30 Pd   -0.10696    0.05019    0.00326
 31 Pd    0.10293   -0.02303   -0.06698
 32 Pd   -0.04956   -0.18218   -0.22101
 33 Au    0.22374    0.00346   -0.47567
 34 Au    0.12701   -0.15530   -0.44220
 35 Pd    0.17741    0.10259    0.05154
 36 Pd   -0.01607   -0.01975    0.10662
 37 Pd   -0.02062    0.04432    0.24297
 38 Pd    0.04575   -0.05772    0.25338
 39 Pd    0.16610    0.06260    0.36228
 40 Pd   -0.00764   -0.00069   -0.06773
 41 Pd   -0.12192   -0.15022   -0.05368
 42 Pd   -0.06987    0.01825    0.07675
 43 Pd    0.12104   -0.05586   -0.15541
 44 Pd    0.07194   -0.11080   -0.08084
 45 Pd    0.04774   -0.13464   -0.09076
 46 Au   -0.01048    0.00065    0.41351
 47 Pd   -0.07728   -0.13943   -0.07389
 48 Pd    0.18346   -0.03079   -0.07070
 49 Pd    0.05632    0.03769   -0.18451
 50 Pd   -0.04889   -0.08648   -0.02340
 51 Pd   -0.01705   -0.03334   -0.05521
 52 Pd    0.17218   -0.09334    0.26846
 53 Pd    0.16391   -0.08294    0.20599
 54 Au    0.33138   -0.09710   -0.19019
 55 Au   -0.10131   -0.23609    0.00270
 56 Pd    0.15986   -0.07278    0.11426
 57 Pd    0.25123    0.05037    0.11683
 58 Pd   -0.07405   -0.06010   -0.19479
 59 Pd   -0.02696    0.11220   -0.19783
 60 Pd    0.07163    0.14083   -0.09611
 61 Au   -0.00684    0.00191    0.43017
 62 Pd   -0.05339    0.13202   -0.09021
 63 Pd   -0.02663    0.11230   -0.04053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701423    0.007973    9.996002    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099202    2.455365    9.993797    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537159   -0.008828    9.979082    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.940503    2.436481    9.934492    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389135    3.290649   12.374284    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.967342    0.834647   12.320848    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526060    3.299040   12.355421    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.093237    0.821504   12.319573    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530544    1.662048   14.660599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958785    4.095251   14.627291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393716    1.660588   14.648093    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794416    4.093786   14.630907    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198993    4.914188   16.941483    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798207    2.458852   16.938856    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385503    4.902474   16.940877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959340    2.461764   16.939591    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.507324    4.932079    9.954171    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951220    7.384664   10.003831    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.389199    4.933102    9.950971    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.804833    7.388226    9.953872    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.190063    8.176583   12.322701    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790432    5.729821   12.356088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360729    8.183859   12.344224    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955347    5.747853   12.361464    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388326    6.546762   14.611713    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779503    9.003063   14.643752    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195095    6.541326   14.645412    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623694    9.005058   14.678252    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387620    0.004526   16.951444    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626612    7.373263   16.952761    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529105    0.005019   16.950824    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806387    7.369813   16.943799    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372373   -0.018218    9.977899    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818468    2.457718    9.952433    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877444   -0.015530    9.955780    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301248    2.467631   10.005154    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700664    3.274521   12.327494    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281446    0.823556   12.341129    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219434    3.270724   12.342171    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.812704    0.825384   12.353060    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214094    1.638179   14.626892    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621431    4.080598   14.628297    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695285    1.640073   14.641340    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133140    4.090034   14.618124    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546995    4.903664   16.942413    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125810    2.443908   16.941422    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.701224    4.914809   16.991849    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275779    2.443429   16.943109    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.233204    4.911665    9.992930    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639254    7.375885    9.981549    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697383    4.906096    9.997660    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119331    7.368782    9.994479    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557018    8.181906   12.343679    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137427    5.725574   12.337431    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.085525    8.181530   12.297814    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623492    5.710259   12.317102    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068373    6.545715   14.645091    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496275    9.015401   14.645348    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532395    6.546982   14.614186    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955869    9.021584   14.613882    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709435    0.014083   16.940887    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.957881    7.372307   16.993515    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859404    0.013202   16.941476    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118373    7.383347   16.946444    ( 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 20:23:37  -203.358933  -1.43
iter:   2 20:26:38  -242.378362  -1.13  -1.71
iter:   3 20:29:24  -190.408401  -1.80  -1.48
iter:   4 20:32:17  -186.697667  -2.30  -2.06
iter:   5 20:35:20  -186.269767  -3.00  -2.34
iter:   6 20:38:09  -186.187702  -3.18  -2.45
iter:   7 20:40:49  -186.020194c -3.71  -2.48
iter:   8 20:43:29  -185.942142c -3.53  -2.63
iter:   9 20:46:19  -185.916926c -3.81  -2.82
iter:  10 20:49:17  -185.914662c -4.36  -2.99
iter:  11 20:52:09  -185.907084c -4.80  -3.05
iter:  12 20:55:19  -185.912550c -4.96  -3.13
iter:  13 20:59:17  -185.904809c -4.57  -3.13
iter:  14 21:02:30  -185.906448c -5.05  -3.26
iter:  15 21:05:44  -185.903031c -5.14  -3.34
iter:  16 21:08:55  -185.902136c -5.59  -3.43
iter:  17 21:12:00  -185.901122c -5.66  -3.57
iter:  18 21:15:38  -185.901443c -5.65  -3.53
iter:  19 21:18:40  -185.900407c -5.93  -3.70
iter:  20 21:21:54  -185.900736c -5.96  -3.68
iter:  21 21:25:05  -185.900269c -6.19  -3.85
iter:  22 21:28:04  -185.900956c -5.98  -3.87
iter:  23 21:31:02  -185.900344c -6.53  -4.04c
iter:  24 21:34:23  -185.900690c -6.70  -4.12c
iter:  25 21:37:24  -185.900431c -7.06  -4.16c
iter:  26 21:40:27  -185.900698c -7.02  -4.21c
iter:  27 21:43:18  -185.900539c -7.17  -4.24c
iter:  28 21:46:15  -185.900798c -7.10  -4.30c
iter:  29 21:49:10  -185.900578c -7.37  -4.39c
iter:  30 21:52:19  -185.900839c -7.43c -4.45c

Converged after 30 iterations.

Dipole moment: (-30.393968, -0.660275, 0.026977) |e|*Ang

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

Kinetic:       -328.349862
Potential:      +52.462996
External:        +0.000000
XC:             +96.218123
Entropy (-ST):   -3.550998
Local:           -4.456597
--------------------------
Free energy:   -187.676338
Extrapolated:  -185.900839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44885    1.44928
  0   478     -0.43343    1.38568
  0   479     -0.42449    1.34699
  0   480     -0.40711    1.26836

  1   477     -0.38996    1.18712
  1   478     -0.37354    1.10683
  1   479     -0.35851    1.03209
  1   480     -0.35159    0.99750


Fermi level: -0.35209

No gap

Forces in eV/Ang:
  0 Pd   -0.02387    0.01549    0.02135
  1 Pd   -0.03898    0.00713    0.02018
  2 Pd   -0.01688   -0.02545   -0.03002
  3 Au   -0.03051    0.07268   -0.19476
  4 Pd    0.00635    0.07341   -0.12877
  5 Au   -0.02593    0.01387    0.02971
  6 Pd    0.05632    0.03426   -0.11599
  7 Au    0.06185   -0.02124    0.02600
  8 Pd   -0.01156   -0.01568    0.02632
  9 Pd    0.01408    0.05168    0.09088
 10 Pd    0.00234   -0.02042    0.10954
 11 Pd    0.03727   -0.00822    0.10080
 12 Pd   -0.04196   -0.03944   -0.04592
 13 Pd    0.03751    0.01704   -0.03283
 14 Pd    0.01871   -0.02250   -0.09154
 15 Pd    0.03206    0.01473   -0.02028
 16 Au    0.01333   -0.01405   -0.15670
 17 Pd    0.01255   -0.00401    0.10292
 18 Au   -0.04577   -0.00510   -0.07859
 19 Au    0.00517    0.03043   -0.17556
 20 Pd   -0.00436   -0.01093    0.03411
 21 Pd   -0.05532   -0.01826   -0.10319
 22 Pd   -0.00334   -0.03770   -0.03877
 23 Pd    0.02230   -0.05782   -0.09825
 24 Pd   -0.07348    0.01312    0.15582
 25 Pd   -0.06007    0.01866    0.03565
 26 Pd    0.03326   -0.05476    0.05242
 27 Au    0.03442    0.01269   -0.07916
 28 Pd    0.05921    0.06062    0.04541
 29 Pd   -0.02660   -0.05693    0.07891
 30 Pd   -0.07046    0.03827    0.08800
 31 Pd   -0.01875   -0.01082   -0.01905
 32 Pd    0.03305   -0.00930   -0.07259
 33 Au   -0.00089   -0.02109   -0.10070
 34 Au    0.00775   -0.00824   -0.12872
 35 Pd    0.05513    0.00412    0.09494
 36 Pd   -0.00388    0.00652    0.06096
 37 Pd   -0.09224    0.00731   -0.03634
 38 Pd   -0.05348   -0.07413   -0.03269
 39 Pd    0.08259    0.02270   -0.05498
 40 Pd    0.02169    0.02289    0.04993
 41 Pd    0.03275   -0.01486    0.13243
 42 Pd   -0.02596    0.03721    0.06109
 43 Pd   -0.10038    0.01962    0.12859
 44 Pd    0.02271   -0.03277   -0.10429
 45 Pd   -0.02953   -0.00238   -0.00821
 46 Au   -0.01607   -0.06078    0.16670
 47 Pd   -0.03993   -0.02795   -0.03598
 48 Pd    0.02991    0.01768    0.01760
 49 Pd    0.01710   -0.01483   -0.04941
 50 Pd   -0.02808   -0.00721    0.02995
 51 Pd    0.01263   -0.02205   -0.04123
 52 Pd    0.06340    0.04369   -0.00906
 53 Pd    0.00933   -0.04804   -0.02667
 54 Au   -0.03945   -0.00291    0.08023
 55 Au    0.02391    0.05856    0.02934
 56 Pd   -0.01492   -0.06197    0.04931
 57 Pd    0.00767    0.00575    0.04688
 58 Pd    0.05100    0.01620    0.16082
 59 Pd    0.00627   -0.03137    0.12146
 60 Pd   -0.01447    0.02081   -0.04875
 61 Au    0.02657    0.01615    0.10847
 62 Pd    0.03120    0.05493   -0.04277
 63 Pd    0.01739    0.03540   -0.02784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698817    0.010532    9.997776    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.092553    2.455880    9.995189    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535078   -0.012534    9.973482    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.935185    2.441667    9.906374    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391184    3.300013   12.367489    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.965646    0.837921   12.324438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530365    3.305277   12.347761    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.096476    0.819552   12.322624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528246    1.663188   14.666516    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960289    4.100634   14.636087    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395881    1.661059   14.661284    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798133    4.092708   14.641168    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192730    4.909982   16.935606    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802392    2.460815   16.934046    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388425    4.898676   16.930139    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962797    2.463825   16.936185    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.504922    4.932634    9.932352    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951678    7.385713   10.015086    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.385783    4.934716    9.936979    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.806398    7.393308    9.930038    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.186702    8.173719   12.326969    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783962    5.727430   12.349849    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358435    8.179036   12.343360    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957312    5.743419   12.356372    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381899    6.547410   14.625504    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771253    9.004167   14.648677    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196273    6.534212   14.652290    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626145    9.005769   14.675160    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395042    0.011420   16.956323    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622999    7.367419   16.961310    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520455    0.009625   16.960102    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805623    7.368407   16.941015    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.375263   -0.021328    9.967690    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.820993    2.455544    9.936291    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879745   -0.018214    9.937088    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309114    2.469264   10.015725    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700069    3.274974   12.335144    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271519    0.824842   12.340158    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214354    3.262265   12.341705    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823320    0.828500   12.351529    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216283    1.640575   14.631341    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623442    4.077280   14.641573    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691741    1.644193   14.648653    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124018    4.091440   14.629806    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550222    4.898927   16.930517    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123268    2.442082   16.939497    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.699414    4.908435   17.014193    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270681    2.438863   16.938466    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238493    4.913162    9.993950    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641709    7.374769    9.974201    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693862    4.904327   10.000531    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120458    7.366077    9.989504    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.565691    8.185401   12.345871    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140326    5.719560   12.337043    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.085263    8.180088   12.304011    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624816    5.713643   12.320214    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068678    6.538356   14.651606    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.500021    9.016595   14.651638    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536883    6.547979   14.628792    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956212    9.019604   14.624320    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708755    0.017917   16.934644    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.960591    7.374025   17.009941    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862055    0.020515   16.935929    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119887    7.388378   16.943046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:57:18  -188.315338  -2.41
iter:   2 22:00:32  -201.421592  -1.88  -2.14
iter:   3 22:03:43  -186.786418  -2.39  -1.78
iter:   4 22:06:33  -186.021979  -3.07  -2.44
iter:   5 22:09:44  -185.973009  -3.87  -2.90
iter:   6 22:12:46  -185.965950c -4.08  -3.03
iter:   7 22:15:51  -185.952144c -4.78  -3.05
iter:   8 22:18:45  -185.948080c -4.61  -3.25
iter:   9 22:22:46  -185.945464c -5.04  -3.38
iter:  10 22:25:48  -185.947189c -5.62  -3.53
iter:  11 22:29:11  -185.944728c -5.71  -3.51
iter:  12 22:32:20  -185.945198c -5.94  -3.63
iter:  13 22:35:22  -185.944533c -5.56  -3.72
iter:  14 22:38:17  -185.944535c -6.24  -3.76
iter:  15 22:41:34  -185.944339c -6.43  -3.90
iter:  16 22:44:50  -185.944544c -6.57  -3.85
iter:  17 22:48:01  -185.943986c -6.34  -3.99
iter:  18 22:50:56  -185.944226c -6.58  -3.95
iter:  19 22:54:36  -185.943978c -6.76  -4.21c
iter:  20 22:57:27  -185.944188c -6.65  -4.24c
iter:  21 23:00:18  -185.943996c -7.23  -4.47c
iter:  22 23:03:12  -185.944210c -7.22  -4.44c
iter:  23 23:06:06  -185.944078c -7.70c -4.59c

Converged after 23 iterations.

Dipole moment: (-31.207776, -1.425537, 0.035814) |e|*Ang

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

Kinetic:       -331.343458
Potential:      +54.855116
External:        +0.000000
XC:             +96.820429
Entropy (-ST):   -3.552970
Local:           -4.499680
--------------------------
Free energy:   -187.720563
Extrapolated:  -185.944078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45415    1.45657
  0   478     -0.43576    1.38082
  0   479     -0.42810    1.34762
  0   480     -0.40950    1.26336

  1   477     -0.39284    1.18430
  1   478     -0.37642    1.10395
  1   479     -0.36229    1.03364
  1   480     -0.35538    0.99913


Fermi level: -0.35555

No gap

Forces in eV/Ang:
  0 Pd   -0.00724    0.00478    0.02585
  1 Pd    0.00958   -0.00125    0.02119
  2 Pd    0.01724    0.02006    0.01165
  3 Au   -0.00014    0.00233   -0.09065
  4 Pd   -0.01899   -0.02258   -0.11715
  5 Au    0.03768    0.04490   -0.05709
  6 Pd    0.04799   -0.00968   -0.08589
  7 Au    0.01850   -0.00181    0.02462
  8 Pd    0.00479   -0.01109   -0.03118
  9 Pd   -0.00247   -0.00330   -0.03404
 10 Pd   -0.01501   -0.01808   -0.03106
 11 Pd    0.01196   -0.00219   -0.03915
 12 Pd    0.00261   -0.02250    0.03029
 13 Pd    0.02568    0.00796    0.04342
 14 Pd   -0.00324    0.00493    0.00089
 15 Pd    0.00928   -0.00763    0.02594
 16 Au    0.00959   -0.01225   -0.10667
 17 Pd    0.01648   -0.02022    0.04682
 18 Au   -0.00629   -0.01247   -0.06570
 19 Au   -0.00143   -0.00699   -0.09257
 20 Pd   -0.00312   -0.01229   -0.00878
 21 Pd   -0.01062    0.01465   -0.08175
 22 Pd    0.04164   -0.01115   -0.02259
 23 Pd   -0.01315   -0.03862   -0.06712
 24 Pd   -0.03995    0.01553    0.05510
 25 Pd    0.00846    0.00624   -0.00333
 26 Pd    0.02054   -0.00157   -0.01234
 27 Au   -0.00078   -0.00687    0.01608
 28 Pd   -0.00320    0.01231    0.03507
 29 Pd   -0.00364   -0.00581    0.03315
 30 Pd    0.00129   -0.00169    0.03729
 31 Pd   -0.01438    0.00332    0.01475
 32 Pd    0.00281    0.02106    0.00664
 33 Au   -0.02560   -0.00386   -0.06117
 34 Au   -0.01060    0.00685   -0.08269
 35 Pd   -0.00064   -0.00637    0.05081
 36 Pd    0.00219   -0.00253    0.07346
 37 Pd    0.00763   -0.02597   -0.01676
 38 Pd   -0.02584    0.02417   -0.02060
 39 Pd   -0.04062   -0.01131   -0.07790
 40 Pd    0.00956    0.00369   -0.00428
 41 Pd    0.02437    0.02102    0.05345
 42 Pd   -0.00789   -0.00096   -0.02714
 43 Pd   -0.04443    0.01281    0.05212
 44 Pd   -0.00233   -0.00403   -0.02131
 45 Pd   -0.02100    0.01440    0.03822
 46 Au   -0.00890   -0.01608    0.13033
 47 Pd   -0.01351    0.00152    0.03716
 48 Pd   -0.01691    0.01037    0.02055
 49 Pd    0.01846   -0.00210   -0.00445
 50 Pd   -0.00526    0.00822    0.02188
 51 Pd   -0.00043   -0.00512    0.00401
 52 Pd   -0.01978    0.01055   -0.00217
 53 Pd    0.02709    0.00780   -0.01889
 54 Au    0.00022    0.02747    0.02020
 55 Au   -0.01079    0.01366    0.04322
 56 Pd   -0.01341   -0.03065    0.05265
 57 Pd   -0.02602   -0.00377   -0.01933
 58 Pd    0.02945    0.02210    0.05558
 59 Pd    0.00829   -0.02545    0.06404
 60 Pd   -0.02320   -0.00211    0.01252
 61 Au    0.00963    0.01228    0.10676
 62 Pd    0.03074    0.01120    0.01491
 63 Pd   -0.00024    0.00415    0.00669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696702    0.012683   10.002030    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.090139    2.455775    9.998482    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536669   -0.011513    9.971828    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.932069    2.442770    9.878408    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389861    3.301098   12.350990    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.971067    0.846704   12.317631    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538281    3.307559   12.334432    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.098812    0.818678   12.327580    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527530    1.663386   14.665764    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960514    4.102185   14.634061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395458    1.659884   14.662600    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801220    4.091865   14.639162    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189787    4.905023   16.937294    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807904    2.462826   16.937922    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389545    4.897229   16.925597    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965533    2.463747   16.938066    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.503512    4.932057    9.905590    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953851    7.383870   10.026520    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.384245    4.934573    9.919065    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.807299    7.395168    9.904565    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.183502    8.169953   12.327653    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779588    5.728438   12.337714    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362721    8.175114   12.341307    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955936    5.736850   12.347149    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374194    6.549582   14.637615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.768371    9.005081   14.650662    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198593    6.530573   14.653792    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626386    9.004717   14.678963    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398014    0.016138   16.963414    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620668    7.364393   16.969602    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516707    0.011433   16.969169    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803815    7.368222   16.941731    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376492   -0.020482    9.963465    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819498    2.454164    9.918308    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879809   -0.019143    9.915152    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.313071    2.469552   10.027563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700069    3.274660   12.349525    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268725    0.821767   12.338742    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208870    3.262252   12.339976    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822370    0.828393   12.341586    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218485    1.642031   14.632015    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627089    4.078227   14.654218    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688812    1.645735   14.647902    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114687    4.093538   14.641047    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.551535    4.895870   16.922350    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119480    2.442717   16.943862    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.697349    4.903629   17.044382    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266285    2.436521   16.941733    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.239100    4.915082    9.996956    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645699    7.374254    9.969649    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691453    4.904355   10.004718    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120725    7.364092    9.987867    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.567105    8.187746   12.347965    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.146390    5.717921   12.335318    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.087139    8.183015   12.308244    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623138    5.715566   12.327793    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067756    6.530595   14.662531    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499094    9.016791   14.651880    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542506    6.551265   14.641431    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957407    9.015752   14.636593    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705494    0.019898   16.933536    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.963008    7.376505   17.034488    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867287    0.025740   16.935475    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120275    7.391575   16.942494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:10:11  -186.936901  -2.57
iter:   2 23:12:56  -191.917072  -2.33  -2.31
iter:   3 23:15:37  -186.369515  -2.69  -1.97
iter:   4 23:18:22  -186.001430  -3.60  -2.61
iter:   5 23:21:08  -185.987069c -4.24  -3.05
iter:   6 23:23:53  -185.979014c -4.48  -3.13
iter:   7 23:26:37  -185.973503c -5.02  -3.24
iter:   8 23:29:22  -185.971615c -4.93  -3.39
iter:   9 23:32:04  -185.970394c -5.42  -3.53
iter:  10 23:34:35  -185.971940c -5.76  -3.60
iter:  11 23:36:56  -185.970167c -5.67  -3.61
iter:  12 23:39:27  -185.970323c -6.01  -3.75
iter:  13 23:41:52  -185.969914c -6.06  -3.91
iter:  14 23:44:19  -185.969942c -6.50  -3.99
iter:  15 23:46:54  -185.969636c -6.63  -4.12c
iter:  16 23:49:27  -185.969979c -6.54  -4.10c
iter:  17 23:51:59  -185.969476c -6.77  -4.22c
iter:  18 23:54:34  -185.969591c -7.02  -4.32c
iter:  19 23:57:06  -185.969543c -7.53c -4.51c

Converged after 19 iterations.

Dipole moment: (-32.207837, -2.346033, 0.037902) |e|*Ang

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

Kinetic:       -336.533046
Potential:      +59.166904
External:        +0.000000
XC:             +97.670256
Entropy (-ST):   -3.548145
Local:           -4.499584
--------------------------
Free energy:   -187.743615
Extrapolated:  -185.969543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46028    1.46486
  0   478     -0.43922    1.37839
  0   479     -0.43215    1.34771
  0   480     -0.41227    1.25748

  1   477     -0.39642    1.18213
  1   478     -0.37944    1.09898
  1   479     -0.36553    1.02972
  1   480     -0.35883    0.99625


Fermi level: -0.35958

No gap

Forces in eV/Ang:
  0 Pd    0.01239   -0.01069    0.01882
  1 Pd    0.01855   -0.00037    0.02387
  2 Pd    0.00905    0.01198    0.02764
  3 Au    0.00777   -0.01740   -0.04288
  4 Pd    0.00356   -0.02171   -0.06906
  5 Au   -0.00260   -0.00975   -0.03849
  6 Pd   -0.01411   -0.00814   -0.03206
  7 Au    0.02232    0.00578   -0.00219
  8 Pd    0.01280    0.00828   -0.02492
  9 Pd   -0.00388   -0.03807   -0.08498
 10 Pd   -0.00109    0.00502   -0.06157
 11 Pd   -0.02912    0.00616   -0.08612
 12 Pd    0.01715    0.01619    0.04973
 13 Pd   -0.01349   -0.00620    0.03383
 14 Pd   -0.01284    0.00735    0.03024
 15 Pd   -0.00845   -0.01362    0.01593
 16 Au   -0.00490   -0.00478   -0.04570
 17 Pd   -0.00023   -0.00618    0.00094
 18 Au    0.00882   -0.01002   -0.04189
 19 Au    0.01009   -0.00078   -0.02182
 20 Pd    0.02160    0.01594   -0.04209
 21 Pd   -0.01641    0.02610   -0.02251
 22 Pd    0.02540   -0.00812    0.01135
 23 Pd   -0.01044    0.00276   -0.01275
 24 Pd    0.00575   -0.00409   -0.04522
 25 Pd    0.04438   -0.00945   -0.00381
 26 Pd   -0.03193    0.02243   -0.01344
 27 Au   -0.01557    0.00192    0.01781
 28 Pd   -0.01847   -0.01349    0.01369
 29 Pd    0.00608    0.01053    0.01556
 30 Pd    0.02324   -0.01129    0.00254
 31 Pd    0.00667    0.00752    0.02371
 32 Pd   -0.00628    0.00727    0.00900
 33 Au   -0.00524    0.00831   -0.02410
 34 Au   -0.00695    0.00075   -0.01932
 35 Pd   -0.03329    0.00026    0.02120
 36 Pd    0.01094    0.01465    0.02592
 37 Pd    0.01010   -0.04366    0.00295
 38 Pd   -0.00311    0.02982   -0.00423
 39 Pd   -0.01203   -0.00022   -0.05793
 40 Pd   -0.02163   -0.01408   -0.04837
 41 Pd   -0.00314    0.02429    0.01908
 42 Pd    0.00619   -0.02814   -0.01131
 43 Pd    0.03342    0.00421   -0.01349
 44 Pd   -0.01265    0.01457    0.03385
 45 Pd    0.00050    0.00016    0.03149
 46 Au    0.00031    0.02442    0.07615
 47 Pd    0.02118    0.01673    0.06027
 48 Pd   -0.01890    0.00176    0.01305
 49 Pd    0.00399    0.00561    0.03398
 50 Pd    0.00550    0.00345    0.03768
 51 Pd    0.00094    0.01076    0.02464
 52 Pd   -0.01826    0.00295    0.00181
 53 Pd    0.01372    0.01818    0.00475
 54 Au   -0.02261   -0.01129    0.00195
 55 Au    0.01795   -0.00076    0.01552
 56 Pd    0.00815    0.00381    0.03394
 57 Pd   -0.02461    0.00797   -0.01924
 58 Pd    0.00584    0.01099   -0.02952
 59 Pd   -0.00196   -0.01833   -0.01419
 60 Pd    0.00617   -0.00256    0.04339
 61 Au   -0.01325   -0.00636    0.08120
 62 Pd   -0.01190   -0.02596    0.03644
 63 Pd   -0.00795   -0.01090    0.03224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697142    0.012423   10.006271    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.090465    2.455839   10.003060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537843   -0.010465    9.973865    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.931036    2.442171    9.858048    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390405    3.300708   12.334796    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.971752    0.848568   12.311343    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539778    3.308506   12.324090    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.103531    0.818710   12.329431    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528559    1.664686   14.663456    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960427    4.098798   14.624178    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395618    1.660194   14.657808    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799074    4.092207   14.629472    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189827    4.904771   16.943127    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808664    2.463034   16.942496    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388790    4.896951   16.925793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966021    2.462357   16.939985    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.502074    4.931258    9.886634    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954602    7.382682   10.032688    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.384064    4.933442    9.905124    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.809260    7.396752    9.888720    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.184872    8.170443   12.323146    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.774526    5.731704   12.329364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366931    8.171736   12.341858    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954645    5.734152   12.341202    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371101    6.549846   14.638513    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771640    9.004383   14.651875    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195338    6.530890   14.654037    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625023    9.004900   14.681361    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398135    0.017340   16.968506    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619978    7.363491   16.976204    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516709    0.011532   16.974413    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803946    7.368856   16.944508    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376748   -0.019906    9.961082    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818839    2.454355    9.906217    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879369   -0.019868    9.901929    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311509    2.470006   10.036424    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701421    3.276695   12.358968    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.266821    0.815243   12.338324    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205584    3.264217   12.338612    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823023    0.829074   12.330239    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216717    1.641129   14.626788    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628286    4.081074   14.663776    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687984    1.643364   14.647940    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114217    4.095100   14.645442    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550945    4.895877   16.921711    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117803    2.442554   16.948965    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.696359    4.903990   17.068618    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266698    2.437087   16.949747    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237900    4.916264    9.999890    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647948    7.374563    9.971273    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690669    4.904449   10.011774    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121225    7.364339    9.989546    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.567081    8.189760   12.349163    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.150583    5.718476   12.335231    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.084283    8.182009   12.311406    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.625517    5.717030   12.332829    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068568    6.527119   14.671800    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496245    9.018198   14.650831    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546075    6.553985   14.644804    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957584    9.011587   14.640901    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705190    0.020975   16.937628    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.962574    7.376770   17.056315    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867850    0.025428   16.938976    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119702    7.392181   16.945902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:00:47  -186.260558  -2.89
iter:   2 00:03:29  -186.913003  -3.04  -2.58
iter:   3 00:06:01  -186.189598  -3.28  -2.38
iter:   4 00:08:35  -185.995271  -4.11  -2.66
iter:   5 00:11:06  -185.989138c -4.69  -3.23
iter:   6 00:13:38  -185.985762c -5.02  -3.32
iter:   7 00:16:11  -185.984589c -5.17  -3.48
iter:   8 00:18:43  -185.984063c -5.61  -3.61
iter:   9 00:21:15  -185.984034c -5.75  -3.67
iter:  10 00:23:48  -185.983635c -5.92  -3.82
iter:  11 00:26:19  -185.984041c -5.99  -3.79
iter:  12 00:28:52  -185.983434c -6.53  -4.02c
iter:  13 00:31:24  -185.983730c -6.63  -4.07c
iter:  14 00:33:57  -185.983370c -6.45  -4.18c
iter:  15 00:36:29  -185.983354c -7.05  -4.43c
iter:  16 00:39:00  -185.983265c -7.29  -4.50c
iter:  17 00:41:32  -185.983409c -7.46c -4.56c

Converged after 17 iterations.

Dipole moment: (-32.372723, -2.628674, 0.034309) |e|*Ang

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

Kinetic:       -340.158702
Potential:      +62.145863
External:        +0.000000
XC:             +98.300742
Entropy (-ST):   -3.542254
Local:           -4.500186
--------------------------
Free energy:   -187.754536
Extrapolated:  -185.983409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46410    1.46891
  0   478     -0.44268    1.38132
  0   479     -0.43459    1.34621
  0   480     -0.41423    1.25368

  1   477     -0.39872    1.17981
  1   478     -0.38184    1.09710
  1   479     -0.36755    1.02596
  1   480     -0.36067    0.99155


Fermi level: -0.36236

No gap

Forces in eV/Ang:
  0 Pd    0.00905   -0.01280    0.01813
  1 Pd    0.00932    0.00384    0.01281
  2 Pd    0.00190    0.00689    0.00286
  3 Au    0.01104   -0.01650   -0.01414
  4 Pd   -0.00564   -0.02546   -0.04360
  5 Au    0.01294   -0.00436   -0.01933
  6 Pd   -0.01981   -0.00873   -0.01157
  7 Au   -0.02340    0.00699    0.00443
  8 Pd    0.00333    0.01087    0.00239
  9 Pd   -0.00300   -0.02419   -0.04083
 10 Pd    0.00542    0.00733   -0.04339
 11 Pd   -0.02185    0.00774   -0.01998
 12 Pd    0.00356    0.01363    0.02372
 13 Pd   -0.01236   -0.00328   -0.01433
 14 Pd   -0.00944    0.00223    0.00247
 15 Pd   -0.01134   -0.00377   -0.00867
 16 Au   -0.00202    0.00115   -0.00559
 17 Pd    0.00102   -0.00329   -0.02340
 18 Au    0.00422    0.00441   -0.03104
 19 Au    0.00228   -0.00715    0.01584
 20 Pd    0.00919    0.00194   -0.02687
 21 Pd    0.01059    0.02008   -0.00861
 22 Pd    0.01228    0.01369    0.01371
 23 Pd   -0.00655    0.01487   -0.00532
 24 Pd    0.00868   -0.00947   -0.02312
 25 Pd    0.02305   -0.00250    0.00540
 26 Pd   -0.02662    0.01528   -0.00547
 27 Au   -0.00658   -0.00202    0.02517
 28 Pd   -0.01769   -0.01544   -0.00670
 29 Pd    0.00438    0.01630    0.00363
 30 Pd    0.02252   -0.00683   -0.01096
 31 Pd   -0.00204    0.00398    0.01809
 32 Pd   -0.00271    0.00180    0.00362
 33 Au    0.00293    0.00598   -0.01739
 34 Au    0.00246    0.00283    0.01214
 35 Pd   -0.02673   -0.00501    0.01140
 36 Pd   -0.00582   -0.01093    0.01022
 37 Pd    0.03670   -0.01460    0.00756
 38 Pd    0.02757    0.02687    0.00561
 39 Pd   -0.02086   -0.00871   -0.03211
 40 Pd   -0.00477   -0.00620    0.00206
 41 Pd   -0.01530    0.00359    0.01620
 42 Pd   -0.00135   -0.02481    0.01697
 43 Pd    0.03944   -0.00270   -0.00438
 44 Pd   -0.00599    0.01025    0.03075
 45 Pd    0.00607    0.00067    0.00961
 46 Au    0.00802    0.01974    0.02266
 47 Pd    0.01497    0.00905    0.02523
 48 Pd   -0.01285    0.00522    0.00795
 49 Pd   -0.00527    0.00097    0.02772
 50 Pd    0.01299   -0.00160    0.03085
 51 Pd    0.00150    0.01029    0.02975
 52 Pd   -0.02153   -0.00545   -0.00115
 53 Pd    0.00993    0.01971    0.01119
 54 Au    0.00398   -0.00035    0.00066
 55 Au   -0.01003   -0.01903    0.02529
 56 Pd    0.00670    0.01556    0.02598
 57 Pd   -0.01345    0.00891   -0.00217
 58 Pd   -0.00183   -0.00021   -0.02131
 59 Pd    0.00342   -0.00329    0.00237
 60 Pd    0.00597   -0.00859    0.03146
 61 Au   -0.00543   -0.00755    0.01987
 62 Pd   -0.01638   -0.01653    0.01419
 63 Pd   -0.00403   -0.01009    0.03432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698162    0.010780   10.010809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.091294    2.456520   10.006829    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538361   -0.009387    9.974411    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.931778    2.440602    9.845483    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389711    3.297836   12.320590    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.973888    0.849227   12.306528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538569    3.308072   12.316804    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102465    0.819416   12.331316    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529170    1.666470   14.663395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960156    4.094979   14.616235    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.396458    1.661002   14.651450    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795885    4.093299   14.624821    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189631    4.905870   16.947909    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807915    2.462968   16.941558    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387474    4.896819   16.924706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965088    2.461567   16.939133    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.501466    4.930945    9.876327    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955298    7.381647   10.033174    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.383912    4.933663    9.894157    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.810303    7.396671    9.882366    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.186405    8.170498   12.318295    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.773570    5.735497   12.323362    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370275    8.172011   12.343380    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953495    5.734336   12.336659    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369966    6.548841   14.638248    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775073    9.004121   14.653637    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.191024    6.532301   14.654081    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.624123    9.004759   14.684971    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396513    0.016517   16.970104    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619922    7.364687   16.980315    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518886    0.011170   16.976123    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803299    7.369483   16.947831    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376949   -0.019514    9.959685    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818941    2.454928    9.897532    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879698   -0.019816    9.896665    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308041    2.469458   10.042813    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700908    3.275743   12.365066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270303    0.811010   12.338718    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207626    3.267822   12.338460    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.821131    0.828268   12.320635    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215917    1.640340   14.626255    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627059    4.082341   14.671655    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687002    1.639559   14.651234    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117975    4.095571   14.648582    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550260    4.896777   16.924174    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117555    2.442631   16.952109    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.696906    4.905907   17.083411    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268234    2.438090   16.955641    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236046    4.917762   10.002391    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648321    7.374563    9.974944    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691840    4.904154   10.019155    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121785    7.365523    9.993824    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.564787    8.190298   12.349338    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.153822    5.720837   12.336378    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.083585    8.181823   12.313822    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624953    5.715568   12.338994    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069530    6.527063   14.679806    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493404    9.020029   14.650823    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547930    6.555206   14.645646    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958313    9.009167   14.645000    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705570    0.020410   16.942820    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.962152    7.376104   17.068817    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866350    0.023939   16.941542    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119192    7.391533   16.951627    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:45:35  -186.361703  -3.09
iter:   2 00:48:19  -189.719774  -2.62  -2.51
iter:   3 00:51:02  -186.098611  -3.09  -2.07
iter:   4 00:53:48  -186.001057  -3.94  -2.90
iter:   5 00:56:31  -185.993082c -4.58  -3.31
iter:   6 01:00:22  -185.991224c -5.17  -3.44
iter:   7 01:03:14  -185.990787c -5.36  -3.58
iter:   8 01:06:14  -185.989948c -5.72  -3.70
iter:   9 01:09:18  -185.990217c -6.14  -3.79
iter:  10 01:12:23  -185.989701c -6.23  -3.85
iter:  11 01:15:17  -185.989667c -6.00  -3.91
iter:  12 01:18:06  -185.989963c -6.46  -4.13c
iter:  13 01:21:00  -185.989663c -6.89  -4.15c
iter:  14 01:24:07  -185.989513c -6.72  -4.27c
iter:  15 01:27:43  -185.989753c -7.02  -4.39c
iter:  16 01:30:41  -185.989463c -7.14  -4.37c
iter:  17 01:33:53  -185.989487c -7.44c -4.63c

Converged after 17 iterations.

Dipole moment: (-32.089951, -2.524800, 0.034139) |e|*Ang

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

Kinetic:       -341.962351
Potential:      +63.614606
External:        +0.000000
XC:             +98.636603
Entropy (-ST):   -3.539431
Local:           -4.508630
--------------------------
Free energy:   -187.759203
Extrapolated:  -185.989487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46622    1.47158
  0   478     -0.44485    1.38443
  0   479     -0.43594    1.34585
  0   480     -0.41590    1.25477

  1   477     -0.39968    1.17752
  1   478     -0.38281    1.09475
  1   479     -0.36810    1.02149
  1   480     -0.36127    0.98738


Fermi level: -0.36380

No gap

Forces in eV/Ang:
  0 Pd    0.00477   -0.00948    0.00128
  1 Pd   -0.00027    0.00107   -0.00125
  2 Pd   -0.00543    0.00321   -0.00608
  3 Au    0.00477   -0.00460   -0.00418
  4 Pd    0.00804    0.00744   -0.01863
  5 Au   -0.01857   -0.00761    0.00109
  6 Pd   -0.01125   -0.00495    0.00121
  7 Au    0.00868    0.00104    0.01110
  8 Pd   -0.00041   -0.00363   -0.00882
  9 Pd    0.00115    0.00002   -0.02267
 10 Pd    0.00467    0.00338   -0.02813
 11 Pd   -0.01163    0.00367   -0.01600
 12 Pd   -0.00199    0.01095    0.00690
 13 Pd   -0.01106   -0.00323   -0.02781
 14 Pd   -0.00948   -0.00031   -0.01039
 15 Pd   -0.00267    0.00327   -0.01968
 16 Au    0.00314    0.00315    0.01366
 17 Pd    0.00038    0.00361   -0.02436
 18 Au   -0.00219    0.00479   -0.01897
 19 Au   -0.00394   -0.00130    0.02269
 20 Pd    0.00623    0.01265   -0.00118
 21 Pd   -0.00690   -0.00530    0.00363
 22 Pd   -0.01016    0.00165    0.01197
 23 Pd    0.01039    0.00933   -0.00320
 24 Pd    0.00089   -0.00416   -0.01804
 25 Pd    0.00393   -0.00099    0.00347
 26 Pd   -0.01110    0.00799    0.00442
 27 Au   -0.00284    0.00123   -0.00857
 28 Pd   -0.00593   -0.00285   -0.01168
 29 Pd   -0.00147    0.00378    0.00156
 30 Pd    0.00744    0.00049   -0.00704
 31 Pd   -0.00624    0.00032    0.00894
 32 Pd    0.00007   -0.00596   -0.00936
 33 Au    0.00709    0.00714   -0.01229
 34 Au    0.00910    0.00038    0.02340
 35 Pd   -0.00619   -0.00364   -0.00188
 36 Pd   -0.00240   -0.00127    0.01323
 37 Pd   -0.00809   -0.00120    0.01886
 38 Pd   -0.00152   -0.01142    0.01447
 39 Pd    0.01787    0.00744   -0.00164
 40 Pd    0.00037   -0.00542   -0.00836
 41 Pd   -0.00148   -0.00329    0.01243
 42 Pd   -0.00035   -0.00400    0.02473
 43 Pd    0.01019    0.00028   -0.00719
 44 Pd    0.00395    0.00665    0.01621
 45 Pd    0.00465    0.00240    0.00173
 46 Au    0.00549    0.00818   -0.01018
 47 Pd    0.00533    0.00281    0.01111
 48 Pd    0.00067    0.00271   -0.00058
 49 Pd   -0.00204   -0.00523    0.01954
 50 Pd    0.00471   -0.00113    0.02547
 51 Pd    0.00238    0.00336    0.01537
 52 Pd    0.00834    0.00534    0.00538
 53 Pd   -0.00778   -0.00130    0.01704
 54 Au   -0.00466   -0.00691    0.00856
 55 Au    0.00741   -0.00325    0.02283
 56 Pd    0.00343    0.00547    0.00748
 57 Pd    0.00690    0.00331    0.00276
 58 Pd   -0.00197   -0.00117   -0.00474
 59 Pd   -0.00317   -0.00327   -0.00146
 60 Pd    0.00362   -0.01172    0.02099
 61 Au   -0.00332   -0.00618   -0.01605
 62 Pd   -0.01076   -0.00849    0.00350
 63 Pd    0.00549   -0.00380    0.02234

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.518    56.518   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    315.170   315.170   1.2% |
Hamiltonian:                                40.711     0.211   0.0% |
 Atomic:                                     5.021     2.368   0.0% |
  XC Correction:                             2.653     2.653   0.0% |
 Calculate atomic Hamiltonians:             27.214    27.214   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.115     0.115   0.0% |
 XC 3D grid:                                 8.147     8.147   0.0% |
LCAO initialization:                       272.825     0.627   0.0% |
 LCAO eigensolver:                          11.507     0.003   0.0% |
  Calculate projections:                     0.152     0.152   0.0% |
  DenseAtomicCorrection:                     0.122     0.122   0.0% |
  Distribute overlap matrix:                 0.727     0.727   0.0% |
  Orbital Layouts:                           1.841     1.841   0.0% |
  Potential matrix:                          8.567     8.567   0.0% |
  Sum over cells:                            0.094     0.094   0.0% |
 LCAO to grid:                             257.447   257.447   1.0% |
 Set positions (LCAO WFS):                   3.244     0.667   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.829     1.829   0.0% |
  ST tci:                                    0.605     0.605   0.0% |
  mktci:                                     0.139     0.139   0.0% |
PWDescriptor:                                0.969     0.969   0.0% |
Redistribute:                                0.071     0.071   0.0% |
SCF-cycle:                               24652.541   468.977   1.8% ||
 Davidson:                               21624.220  4130.252  16.2% |-----|
  Apply H:                                1868.184  1834.963   7.2% |--|
   HMM T:                                   33.221    33.221   0.1% |
  Subspace diag:                          3579.702     0.049   0.0% |
   calc_h_matrix:                         2540.899   700.271   2.8% ||
    Apply H:                              1840.628  1804.776   7.1% |--|
     HMM T:                                 35.852    35.852   0.1% |
   diagonalize:                             91.442    91.442   0.4% |
   rotate_psi:                             947.312   947.312   3.7% ||
  calc. matrices:                         7601.447  4006.495  15.7% |-----|
   Apply H:                               3594.952  3530.848  13.9% |-----|
    HMM T:                                  64.104    64.104   0.3% |
  diagonalize:                            2607.087  2607.087  10.2% |---|
  rotate_psi:                             1837.547  1837.547   7.2% |--|
 Density:                                 1661.392     0.010   0.0% |
  Atomic density matrices:                   3.654     3.654   0.0% |
  Mix:                                     594.552   594.552   2.3% ||
  Multipole moments:                         0.189     0.189   0.0% |
  Pseudo density:                         1062.986  1062.977   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              817.977     3.786   0.0% |
  Atomic:                                  166.363   120.076   0.5% |
   XC Correction:                           46.287    46.287   0.2% |
  Calculate atomic Hamiltonians:           466.785   466.785   1.8% ||
  Communicate:                               0.032     0.032   0.0% |
  Poisson:                                   1.931     1.931   0.0% |
  XC 3D grid:                              179.080   179.080   0.7% |
 Orthonormalize:                            79.976     0.004   0.0% |
  calc_s_matrix:                            13.781    13.781   0.1% |
  inverse-cholesky:                          1.439     1.439   0.0% |
  projections:                              45.674    45.674   0.2% |
  rotate_psi_s:                             19.078    19.078   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.030   111.030   0.4% |
-------------------------------------------------------------------
Total:                                             25449.838 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 01:34:41 2023
