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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 13:34:56 2023
Arch:   x86_64
Pid:    44427
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: 252.54 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au    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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 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 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:43:53  -241.432286
iter:   2 13:47:22  -223.756784  -1.29  -1.20
iter:   3 13:50:30  -210.329302  -1.44  -1.27
iter:   4 13:53:34  -195.948925  -0.68  -1.34
iter:   5 13:56:31  -203.347621  -1.50  -1.68
iter:   6 13:59:28  -189.803606  -1.98  -1.67
iter:   7 14:02:25  -187.747809  -2.18  -1.85
iter:   8 14:05:20  -186.997967  -2.39  -1.95
iter:   9 14:08:15  -186.617296  -2.54  -2.04
iter:  10 14:11:08  -186.704413c -2.92  -2.12
iter:  11 14:14:05  -186.769608c -3.10  -2.16
iter:  12 14:16:58  -186.303320c -3.18  -2.20
iter:  13 14:19:57  -186.093748  -3.15  -2.28
iter:  14 14:23:13  -186.005607c -3.27  -2.45
iter:  15 14:26:09  -185.892838c -3.70  -2.52
iter:  16 14:29:08  -185.887382c -3.82  -2.64
iter:  17 14:32:05  -185.885238c -3.95  -2.70
iter:  18 14:35:02  -185.811369c -4.03  -2.70
iter:  19 14:38:12  -185.793294c -4.04  -2.90
iter:  20 14:41:25  -185.789206c -4.52  -3.03
iter:  21 14:44:31  -185.785705c -4.78  -3.10
iter:  22 14:47:29  -185.787017c -4.76  -3.17
iter:  23 14:50:35  -185.786750c -5.05  -3.19
iter:  24 14:53:36  -185.783285c -5.17  -3.23
iter:  25 14:56:36  -185.781619c -5.57  -3.39
iter:  26 14:59:36  -185.781097c -5.55  -3.46
iter:  27 15:02:36  -185.780964c -5.83  -3.60
iter:  28 15:05:35  -185.780678c -5.94  -3.67
iter:  29 15:08:35  -185.780759c -6.18  -3.75
iter:  30 15:12:17  -185.780458c -6.12  -3.78
iter:  31 15:15:36  -185.780227c -6.55  -3.94
iter:  32 15:18:36  -185.780209c -6.20  -4.01c
iter:  33 15:21:39  -185.780217c -6.71  -4.13c
iter:  34 15:24:40  -185.780148c -6.94  -4.20c
iter:  35 15:27:42  -185.780165c -7.37  -4.23c
iter:  36 15:31:27  -185.780123c -7.31  -4.24c
iter:  37 15:34:31  -185.780049c -7.06  -4.36c
iter:  38 15:37:28  -185.780058c -7.53c -4.47c

Converged after 38 iterations.

Dipole moment: (-34.247267, -1.080163, -0.009198) |e|*Ang

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

Kinetic:       -319.765896
Potential:      +44.992970
External:        +0.000000
XC:             +95.194427
Entropy (-ST):   -3.583308
Local:           -4.409905
--------------------------
Free energy:   -187.571712
Extrapolated:  -185.780058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45967    1.47416
  0   478     -0.45217    1.44458
  0   479     -0.43852    1.38819
  0   480     -0.42557    1.33189

  1   477     -0.38769    1.15429
  1   478     -0.37468    1.09022
  1   479     -0.35826    1.00839
  1   480     -0.34665    0.95040


Fermi level: -0.35658

No gap

Forces in eV/Ang:
  0 Pd   -0.07218   -0.10704   -0.32866
  1 Pd    0.14805    0.10663   -0.10483
  2 Au    0.13840   -0.06535   -0.61147
  3 Pd    0.08745    0.15760    0.08625
  4 Pd   -0.03068   -0.02474    0.09432
  5 Pd    0.29493    0.15053    0.06629
  6 Pd    0.10314    0.16887    0.07178
  7 Au    0.20793    0.28889    0.22517
  8 Pd   -0.02708    0.34332   -0.07177
  9 Pd   -0.11770   -0.10043   -0.26609
 10 Pd    0.12955    0.14579   -0.10221
 11 Pd    0.10762   -0.07248   -0.19530
 12 Pd    0.06816   -0.10900   -0.09017
 13 Pd    0.03286   -0.12494   -0.10750
 14 Au    0.09577   -0.18611    0.43225
 15 Pd    0.02659    0.02237   -0.05563
 16 Pd    0.14005   -0.00527    0.09939
 17 Pd   -0.07793   -0.07495   -0.02768
 18 Pd   -0.13201   -0.03302    0.09700
 19 Pd   -0.06222   -0.07888   -0.08492
 20 Pd    0.19260   -0.30861    0.10087
 21 Pd   -0.02847   -0.07225    0.18317
 22 Au   -0.01221   -0.43705   -0.00056
 23 Pd   -0.09544   -0.14863    0.04818
 24 Pd    0.12150   -0.02365   -0.21357
 25 Pd   -0.19209   -0.07455    0.05908
 26 Pd   -0.15354   -0.24641   -0.22197
 27 Au    0.15183    0.09423   -0.47476
 28 Pd    0.21761    0.30573    0.09134
 29 Au   -0.09587   -0.31818    0.64618
 30 Au   -0.21791    0.25474    0.61080
 31 Pd   -0.01753   -0.02691    0.01018
 32 Pd    0.15312    0.00720    0.11295
 33 Pd   -0.23805   -0.12288    0.07010
 34 Pd   -0.18002   -0.14119   -0.06156
 35 Au   -0.01016   -0.21130   -0.65550
 36 Pd    0.15563    0.24038    0.42007
 37 Au   -0.35784    0.02415    0.20759
 38 Pd   -0.22446    0.07028    0.38322
 39 Pd   -0.17186   -0.01211    0.07014
 40 Pd   -0.07940    0.04499    0.09955
 41 Pd    0.00024   -0.00231   -0.08469
 42 Pd   -0.01820    0.12639    0.26713
 43 Pd   -0.00024   -0.01230   -0.06698
 44 Pd   -0.15008   -0.26051   -0.05415
 45 Pd   -0.04331    0.12378   -0.11093
 46 Pd    0.00171   -0.21833   -0.09805
 47 Pd   -0.02436   -0.00250   -0.16073
 48 Au   -0.31082    0.18110   -0.45138
 49 Pd    0.06127    0.13449    0.06354
 50 Au    0.31350    0.16311   -0.44573
 51 Pd    0.08317    0.10618    0.11448
 52 Pd   -0.28176   -0.16042    0.07650
 53 Pd    0.11965    0.06295    0.18787
 54 Pd    0.10266   -0.02107   -0.05424
 55 Pd    0.00121    0.14203    0.37765
 56 Pd    0.07894   -0.30506   -0.37497
 57 Pd    0.16931    0.15787   -0.26532
 58 Pd   -0.04633   -0.13512   -0.36400
 59 Pd   -0.07589    0.08838    0.10021
 60 Pd   -0.06329    0.12492   -0.09746
 61 Au    0.09781    0.17345    0.43493
 62 Pd   -0.01710    0.23675   -0.07913
 63 Au    0.01110   -0.00296    0.46368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695054   -0.010704    9.967134    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135841    2.468035    9.989517    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.553641   -0.006535    9.938853    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967310    2.473132   10.008625    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374261    3.274022   12.326265    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988058    0.834177   12.323462    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550114    3.293383   12.324011    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.141829    0.848013   12.339350    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537092    1.672580   14.626489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946795    4.085577   14.607057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390284    1.652827   14.623444    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806856    4.088372   14.614135    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221674    4.903844   16.941481    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799380    2.444878   16.939748    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386907    4.896133   16.993722    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961224    2.459609   16.944934    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553806    4.914217   10.009939    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950772    7.364621    9.997232    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364129    4.911442   10.009700    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789872    7.364228    9.991508    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234118    8.160379   12.326919    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793247    5.726643   12.335150    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.376108    8.147536   12.316777    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949021    5.719006   12.321651    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389479    6.550627   14.612308    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776885    9.002909   14.639573    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199504    6.528351   14.611468    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648806    9.019787   14.586189    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.399090    0.030573   16.959631    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.624035    7.340298   17.015116    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.518009    0.025474   17.011578    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794340    7.369425   16.951516    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392641    0.000720   10.011295    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772289    2.445084   10.007010    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846741   -0.014119    9.993844    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.282491    2.436242    9.934450    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.717834    3.300534   12.358840    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.247724    0.821539   12.337591    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192412    3.283524   12.355154    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778908    0.817913   12.323846    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206918    1.642747   14.643620    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633647    4.095389   14.625196    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700452    1.650887   14.660378    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121012    4.094390   14.626968    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524793    4.888693   16.945083    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116705    2.469750   16.939405    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702443    4.892911   16.940692    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281072    2.457122   16.934425    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183776    4.932854    9.954862    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639750    7.385565   10.006354    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.733621    4.931055    9.955427    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129353    7.382734   10.011448    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.511625    8.175198   12.324482    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133001    5.740164   12.335620    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062653    8.189133   12.311409    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633744    5.748071   12.354598    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060281    6.522486   14.596168    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488083    9.026151   14.607133    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535168    6.539480   14.597265    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950976    9.019202   14.643686    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695943    0.012492   16.940752    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.968346    7.389461   16.993990    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863033    0.023675   16.942585    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122146    7.371820   16.996866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:41:46  -195.054913  -1.40
iter:   2 15:44:41  -188.450142  -1.78  -1.85
iter:   3 15:47:45  -187.214570  -2.50  -2.16
iter:   4 15:50:46  -188.337012  -2.69  -2.26
iter:   5 15:53:44  -186.372499  -3.07  -2.11
iter:   6 15:56:43  -186.250667  -3.30  -2.54
iter:   7 15:59:42  -186.171991c -3.48  -2.63
iter:   8 16:02:38  -186.153305c -3.67  -2.80
iter:   9 16:05:33  -186.148103c -4.30  -2.94
iter:  10 16:08:29  -186.151068c -4.62  -3.01
iter:  11 16:11:26  -186.150207c -4.75  -3.02
iter:  12 16:14:21  -186.136840c -4.56  -3.03
iter:  13 16:17:34  -186.137379c -4.98  -3.24
iter:  14 16:20:24  -186.137783c -5.29  -3.32
iter:  15 16:23:20  -186.136944c -5.33  -3.40
iter:  16 16:26:16  -186.138811c -5.35  -3.50
iter:  17 16:29:12  -186.139741c -5.38  -3.44
iter:  18 16:32:07  -186.135794c -5.73  -3.41
iter:  19 16:35:04  -186.135393c -5.97  -3.71
iter:  20 16:38:00  -186.135456c -6.00  -3.76
iter:  21 16:40:58  -186.135101c -6.05  -3.83
iter:  22 16:43:55  -186.135194c -6.21  -3.91
iter:  23 16:46:50  -186.135630c -6.38  -3.96
iter:  24 16:49:46  -186.135092c -6.55  -3.82
iter:  25 16:52:40  -186.135034c -6.87  -4.07c
iter:  26 16:55:37  -186.135105c -6.96  -4.12c
iter:  27 16:58:31  -186.135044c -7.10  -4.17c
iter:  28 17:01:25  -186.135090c -7.30  -4.21c
iter:  29 17:04:21  -186.135333c -6.89  -4.26c
iter:  30 17:07:18  -186.135111c -7.03  -4.04c
iter:  31 17:10:12  -186.135089c -7.54c -4.33c

Converged after 31 iterations.

Dipole moment: (-36.990178, -3.233956, -0.008096) |e|*Ang

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

Kinetic:       -334.446663
Potential:      +57.115309
External:        +0.000000
XC:             +97.385802
Entropy (-ST):   -3.592604
Local:           -4.393235
--------------------------
Free energy:   -187.931391
Extrapolated:  -186.135089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46317    1.46519
  0   478     -0.45624    1.43758
  0   479     -0.43615    1.35294
  0   480     -0.42780    1.31588

  1   477     -0.39217    1.14781
  1   478     -0.37843    1.08002
  1   479     -0.36938    1.03492
  1   480     -0.35732    0.97465


Fermi level: -0.36239

No gap

Forces in eV/Ang:
  0 Pd   -0.00254   -0.05044    0.01849
  1 Pd    0.04628    0.01910    0.02088
  2 Au    0.01277    0.01160   -0.18744
  3 Pd    0.01341    0.03261    0.06825
  4 Pd   -0.00149    0.03409    0.01224
  5 Pd    0.01603    0.07606   -0.15140
  6 Pd    0.04365    0.08490   -0.06835
  7 Au   -0.00273   -0.09849   -0.12299
  8 Pd    0.04347    0.02360    0.10523
  9 Pd    0.07515    0.05031    0.03374
 10 Pd    0.03776    0.08610    0.02069
 11 Pd   -0.07849   -0.01086    0.09639
 12 Pd    0.00430   -0.10606   -0.09599
 13 Pd    0.01808   -0.00280   -0.05281
 14 Au   -0.00371   -0.04744    0.10115
 15 Pd    0.02087    0.00109   -0.06873
 16 Pd    0.06948    0.02405    0.06376
 17 Pd   -0.06205   -0.03193    0.00184
 18 Pd   -0.07199   -0.00211    0.10177
 19 Pd   -0.03523    0.01336   -0.03125
 20 Pd   -0.02252    0.02707   -0.11436
 21 Pd    0.00933   -0.14846   -0.09701
 22 Au   -0.03608    0.12031   -0.11776
 23 Pd   -0.01859   -0.08321   -0.03195
 24 Pd   -0.08114   -0.12511    0.17602
 25 Pd    0.04153    0.03209    0.06758
 26 Pd    0.02434   -0.00343    0.13338
 27 Au   -0.03810   -0.03711    0.28084
 28 Pd   -0.01765    0.03510   -0.07071
 29 Au   -0.01177    0.03889    0.11921
 30 Au    0.05384    0.00995    0.16357
 31 Pd    0.01459   -0.02747   -0.03859
 32 Pd    0.03874    0.00543    0.04695
 33 Pd   -0.04330   -0.02774    0.10826
 34 Pd   -0.05055   -0.06721    0.01228
 35 Au   -0.01755    0.03954   -0.15620
 36 Pd   -0.06218    0.10405   -0.06697
 37 Au    0.03774    0.00851   -0.09192
 38 Pd    0.01973    0.05347   -0.13279
 39 Pd   -0.04576    0.02043   -0.00509
 40 Pd   -0.02244    0.04771    0.06127
 41 Pd   -0.01629   -0.03900    0.02380
 42 Pd   -0.04001    0.02759    0.06877
 43 Pd    0.01580    0.01398    0.01909
 44 Pd   -0.00910   -0.04770   -0.11780
 45 Pd   -0.01931    0.06488   -0.02036
 46 Pd   -0.00352   -0.07809   -0.09714
 47 Pd   -0.03495    0.02658   -0.05387
 48 Au    0.02979   -0.03459   -0.10496
 49 Pd    0.05173   -0.00131    0.05337
 50 Au   -0.01447    0.02300   -0.10087
 51 Pd    0.04826    0.02611    0.04488
 52 Pd   -0.01218   -0.03141   -0.01034
 53 Pd   -0.00423   -0.03620   -0.12267
 54 Pd    0.06701   -0.03463   -0.09952
 55 Pd    0.01995   -0.09129   -0.16788
 56 Pd    0.01694    0.02002    0.12920
 57 Pd    0.03756   -0.02883    0.03867
 58 Pd    0.05700    0.01484    0.13090
 59 Pd   -0.03231   -0.05116    0.05551
 60 Pd   -0.04367    0.08105   -0.01290
 61 Au   -0.00489   -0.03681    0.11681
 62 Pd   -0.01456    0.07747   -0.02992
 63 Au   -0.01809    0.00723    0.07879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693887   -0.017244    9.964922    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142466    2.471340    9.990356    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.556691   -0.006158    9.911872    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969787    2.478468   10.016740    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373723    3.277226   12.328708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.993405    0.843902   12.308688    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555905    3.304250   12.317866    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.144154    0.841481   12.329495    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541234    1.679314   14.636435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953065    4.089504   14.607200    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395799    1.663527   14.624295    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800115    4.086345   14.621623    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222971    4.891547   16.930458    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801656    2.443025   16.932959    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.387725    4.888912   17.009564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963708    2.460002   16.937154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.562722    4.916629   10.017756    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943400    7.360391    9.997075    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355055    4.910810   10.021405    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785461    7.364617    9.987223    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234210    8.159302   12.316396    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793852    5.710436   12.327446    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372236    8.154459   12.304633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945910    5.708568   12.318962    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382639    6.537435   14.627773    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778759    9.005282   14.647279    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200089    6.524909   14.622433    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.646781    9.017143   14.609185    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.399998    0.038022   16.953488    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621621    7.340320   17.035499    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.520828    0.029692   17.036090    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795624    7.366257   16.947667    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398552    0.001370   10.017549    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.764844    2.440685   10.019047    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839275   -0.022815    9.994338    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280555    2.437670    9.910137    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713376    3.314270   12.357202    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.247130    0.822718   12.330719    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191633    3.289916   12.346270    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772038    0.819866   12.324200    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203610    1.648227   14.651182    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631970    4.091341   14.626589    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696100    1.655314   14.670813    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122638    4.095676   14.628096    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521974    4.880513   16.932263    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114172    2.477987   16.935917    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702101    4.882127   16.929452    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277164    2.459830   16.926859    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.182951    4.931558    9.938388    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645850    7.387114   10.012651    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736059    4.935470    9.939446    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135369    7.386756   10.017508    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.506839    8.169950   12.324375    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134064    5.737221   12.325330    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.070846    8.185300   12.300472    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635815    5.740442   12.342027    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063016    6.520728   14.604786    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.494076    9.025158   14.607794    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540462    6.539317   14.606195    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946695    9.015036   14.650663    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690649    0.022411   16.938202    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.969068    7.387841   17.011479    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861318    0.034625   16.938510    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120420    7.372528   17.010797    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:14:29  -187.778682  -2.27
iter:   2 17:17:28  -187.707361  -2.38  -2.25
iter:   3 17:20:25  -187.973707c -2.71  -2.27
iter:   4 17:23:21  -186.272219  -3.32  -2.20
iter:   5 17:26:20  -186.210651  -4.13  -2.85
iter:   6 17:29:20  -186.197840c -4.34  -3.06
iter:   7 17:32:20  -186.194126c -4.73  -3.14
iter:   8 17:35:21  -186.189643c -4.57  -3.25
iter:   9 17:38:24  -186.189222c -5.01  -3.39
iter:  10 17:41:21  -186.190308c -5.42  -3.48
iter:  11 17:44:17  -186.189143c -5.62  -3.46
iter:  12 17:47:16  -186.188318c -5.79  -3.56
iter:  13 17:50:21  -186.188511c -5.66  -3.69
iter:  14 17:54:05  -186.188364c -6.17  -3.80
iter:  15 17:57:29  -186.188468c -6.44  -3.88
iter:  16 18:00:36  -186.188543c -6.43  -3.91
iter:  17 18:03:37  -186.188596c -6.30  -3.92
iter:  18 18:06:49  -186.188218c -6.40  -3.94
iter:  19 18:09:48  -186.188165c -6.72  -4.18c
iter:  20 18:12:49  -186.188111c -6.93  -4.29c
iter:  21 18:16:15  -186.188104c -7.30  -4.36c
iter:  22 18:19:56  -186.188092c -7.24  -4.40c
iter:  23 18:23:21  -186.188087c -7.41c -4.40c

Converged after 23 iterations.

Dipole moment: (-37.975852, -4.221952, -0.009479) |e|*Ang

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

Kinetic:       -335.851885
Potential:      +58.171260
External:        +0.000000
XC:             +97.759107
Entropy (-ST):   -3.593425
Local:           -4.469857
--------------------------
Free energy:   -187.984799
Extrapolated:  -186.188087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46785    1.46795
  0   478     -0.45894    1.43243
  0   479     -0.43840    1.34536
  0   480     -0.42907    1.30364

  1   477     -0.39572    1.14570
  1   478     -0.38310    1.08345
  1   479     -0.37310    1.03364
  1   480     -0.36170    0.97666


Fermi level: -0.36637

No gap

Forces in eV/Ang:
  0 Pd   -0.01185    0.00765    0.00442
  1 Pd   -0.00214    0.00846    0.02676
  2 Au    0.00446    0.01481   -0.11901
  3 Pd   -0.00771   -0.00153   -0.00936
  4 Pd    0.02201    0.01536    0.04762
  5 Pd   -0.07363   -0.03719    0.00251
  6 Pd   -0.04479   -0.04112    0.01970
  7 Au    0.01417   -0.00497   -0.03608
  8 Pd    0.02167   -0.05147   -0.00428
  9 Pd    0.04593    0.03858    0.05146
 10 Pd   -0.02984   -0.01758   -0.02537
 11 Pd   -0.03838    0.02906    0.04183
 12 Pd    0.00126   -0.04442   -0.02419
 13 Pd   -0.00649    0.01388    0.03726
 14 Au   -0.01671   -0.00687    0.10241
 15 Pd    0.01225   -0.00008   -0.01341
 16 Pd   -0.00231    0.01891   -0.03192
 17 Pd   -0.03115   -0.01451   -0.01928
 18 Pd    0.00183    0.00809    0.02021
 19 Pd   -0.01034   -0.00543   -0.03219
 20 Pd    0.00048    0.04703   -0.01473
 21 Pd    0.00039    0.00399   -0.01998
 22 Au   -0.00955   -0.00853    0.05826
 23 Pd    0.03277    0.06260    0.05883
 24 Pd   -0.03958   -0.02301    0.05274
 25 Pd    0.03416    0.02511    0.00899
 26 Pd    0.03931    0.02649    0.02885
 27 Au   -0.02131   -0.00616    0.07377
 28 Pd   -0.02281   -0.01051   -0.03367
 29 Au    0.01135    0.01415    0.08828
 30 Au    0.01146   -0.00277    0.11314
 31 Pd    0.00482   -0.00907   -0.00156
 32 Pd   -0.00950    0.00153   -0.02564
 33 Pd    0.01109    0.00464    0.05300
 34 Pd    0.01296   -0.00311    0.00586
 35 Au   -0.00046    0.01078   -0.06953
 36 Pd   -0.03198   -0.02781   -0.11007
 37 Au    0.03013    0.05888   -0.04684
 38 Pd    0.05273   -0.01667   -0.11939
 39 Pd    0.04092    0.01708    0.05503
 40 Pd    0.01333    0.01459   -0.08869
 41 Pd   -0.02650    0.00437   -0.05785
 42 Pd    0.00388   -0.01837   -0.09744
 43 Pd    0.02125    0.01330   -0.07118
 44 Pd    0.01992    0.01018   -0.05472
 45 Pd    0.00202    0.00371    0.03718
 46 Pd   -0.01540    0.00704   -0.02834
 47 Pd   -0.02324    0.01894    0.04212
 48 Au    0.02314   -0.02776   -0.09329
 49 Pd    0.01921   -0.01487   -0.00140
 50 Au   -0.01290   -0.01242   -0.08946
 51 Pd    0.02330   -0.02193   -0.03638
 52 Pd    0.06501   -0.00595    0.04401
 53 Pd   -0.02971   -0.01826   -0.03594
 54 Pd   -0.04591   -0.00943    0.08018
 55 Pd    0.00211   -0.03007   -0.10134
 56 Pd   -0.00589    0.05643    0.08383
 57 Pd   -0.02843   -0.04370    0.04329
 58 Pd    0.01925    0.02486    0.11238
 59 Pd    0.02251   -0.04989   -0.00977
 60 Pd   -0.00890    0.02906    0.02365
 61 Au   -0.01799   -0.02328    0.08882
 62 Pd   -0.00999   -0.00532    0.02138
 63 Au   -0.01267    0.00680    0.04231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691615   -0.019238    9.963269    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.145371    2.474147    9.993680    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559019   -0.004383    9.883618    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970120    2.480990   10.019037    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376212    3.280335   12.336157    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987249    0.843518   12.303567    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552826    3.303880   12.318313    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.147735    0.839514   12.321984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545505    1.676740   14.639438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960898    4.095558   14.612755    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394643    1.666018   14.620944    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793027    4.088988   14.629079    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223917    4.880634   16.922713    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801840    2.443570   16.934667    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386295    4.884463   17.030632    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966352    2.460236   16.932190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.566457    4.919967   10.017097    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.936225    7.356580    9.994424    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.351229    4.911467   10.028932    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782169    7.363743    9.981082    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235107    8.163640   12.310851    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794018    5.704375   12.322660    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.369461    8.154231   12.307406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948515    5.711944   12.325671    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375416    6.529279   14.639641    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783070    9.009114   14.651660    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204723    6.525954   14.629458    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643893    9.015721   14.625583    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398324    0.040825   16.947168    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621745    7.340823   17.057400    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.522486    0.032026   17.062632    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796666    7.363754   16.946019    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400256    0.001848   10.017148    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.762398    2.439068   10.030798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.837301   -0.027166    9.995026    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.279705    2.438729    9.889083    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708191    3.317015   12.344185    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.249282    0.830830   12.322909    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.197166    3.290542   12.329100    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.773917    0.822764   12.331690    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203711    1.652408   14.643141    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627921    4.090325   14.619353    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694838    1.655194   14.663456    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125993    4.097830   14.619120    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522817    4.877571   16.920054    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113271    2.482166   16.938878    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700000    4.877951   16.921057    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272568    2.463299   16.928669    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.184311    4.928246    9.918167    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650930    7.386364   10.015173    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736647    4.936262    9.919930    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141033    7.385939   10.015661    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.512160    8.166489   12.330299    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131160    5.734000   12.317516    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.068552    8.182519   12.306303    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636892    5.734219   12.325723    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063646    6.526023   14.617324    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493450    9.019821   14.612505    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544790    6.541883   14.622563    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947612    9.007388   14.652526    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687196    0.030498   16.939845    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.967445    7.384946   17.031452    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859301    0.039164   16.939349    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.118172    7.373663   17.023543    ( 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 18:27:38  -186.692850  -2.59
iter:   2 18:30:30  -186.991910  -2.85  -2.48
iter:   3 18:33:27  -186.794977c -3.13  -2.41
iter:   4 18:36:23  -186.236186  -3.82  -2.43
iter:   5 18:39:19  -186.226039  -4.60  -3.11
iter:   6 18:42:15  -186.221880c -4.77  -3.22
iter:   7 18:45:16  -186.219333c -4.96  -3.34
iter:   8 18:48:19  -186.218676c -5.20  -3.48
iter:   9 18:51:21  -186.219374c -5.50  -3.58
iter:  10 18:54:24  -186.219512c -5.63  -3.57
iter:  11 18:57:37  -186.217922c -5.64  -3.61
iter:  12 19:00:42  -186.218096c -6.19  -3.92
iter:  13 19:04:05  -186.217829c -6.42  -3.99
iter:  14 19:07:36  -186.217682c -6.41  -4.06c
iter:  15 19:10:56  -186.217632c -6.61  -4.22c
iter:  16 19:14:22  -186.217725c -6.70  -4.25c
iter:  17 19:17:46  -186.217473c -6.93  -4.15c
iter:  18 19:21:10  -186.217507c -7.37  -4.50c
iter:  19 19:24:36  -186.217473c -7.67c -4.57c

Converged after 19 iterations.

Dipole moment: (-38.144401, -5.008183, -0.009030) |e|*Ang

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

Kinetic:       -339.577853
Potential:      +61.208400
External:        +0.000000
XC:             +98.419123
Entropy (-ST):   -3.586257
Local:           -4.474014
--------------------------
Free energy:   -188.010601
Extrapolated:  -186.217473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47174    1.46862
  0   478     -0.46254    1.43198
  0   479     -0.44262    1.34759
  0   480     -0.43228    1.30133

  1   477     -0.39849    1.14110
  1   478     -0.38604    1.07965
  1   479     -0.37511    1.02517
  1   480     -0.36484    0.97378


Fermi level: -0.37008

No gap

Forces in eV/Ang:
  0 Pd    0.00245    0.01700    0.00153
  1 Pd   -0.02444   -0.00599   -0.01087
  2 Au   -0.01041   -0.00265   -0.04541
  3 Pd   -0.01213   -0.01205   -0.01485
  4 Pd   -0.01143   -0.01138    0.02834
  5 Pd   -0.03252   -0.07009    0.03410
  6 Pd   -0.00516   -0.03039    0.03976
  7 Au   -0.00337   -0.01294   -0.01429
  8 Pd   -0.01855   -0.04434   -0.01520
  9 Pd   -0.01169   -0.01485    0.01748
 10 Pd   -0.02652   -0.05894   -0.02082
 11 Pd    0.02775    0.02553   -0.02216
 12 Pd   -0.00911    0.03315    0.01692
 13 Pd   -0.01466   -0.00587    0.03054
 14 Au   -0.00154    0.02611    0.08089
 15 Pd   -0.00411   -0.01120    0.01801
 16 Pd   -0.03191   -0.00768   -0.03385
 17 Pd    0.02385    0.01475   -0.00050
 18 Pd    0.03945    0.00376   -0.01240
 19 Pd    0.00959    0.00057    0.00090
 20 Pd   -0.00649    0.01774    0.02021
 21 Pd    0.04049    0.08034    0.02764
 22 Au    0.04505   -0.01685    0.05585
 23 Pd   -0.00865    0.04309    0.05452
 24 Pd    0.04438    0.05525    0.01379
 25 Pd    0.01121    0.00200   -0.00089
 26 Pd    0.02027    0.02990   -0.05883
 27 Au   -0.02870    0.00216   -0.01738
 28 Pd   -0.00824   -0.01811    0.01331
 29 Au   -0.00386   -0.00720    0.05615
 30 Au   -0.02127   -0.00525    0.05021
 31 Pd   -0.00667    0.00528    0.01580
 32 Pd   -0.01856   -0.01187   -0.00380
 33 Pd    0.02325    0.00835    0.00115
 34 Pd    0.02550    0.03133    0.01559
 35 Au    0.01237   -0.01824   -0.05014
 36 Pd    0.00477   -0.05484   -0.08320
 37 Au    0.03156   -0.00307   -0.02681
 38 Pd    0.01318    0.00681   -0.03844
 39 Pd    0.02078   -0.04134    0.02704
 40 Pd    0.01565   -0.01455   -0.05503
 41 Pd    0.00160    0.02015   -0.09064
 42 Pd    0.02246   -0.00809   -0.07724
 43 Pd   -0.01336   -0.01257   -0.07140
 44 Pd    0.00659    0.02633    0.01146
 45 Pd    0.00477   -0.03191   -0.00207
 46 Pd   -0.00229    0.03770   -0.00788
 47 Pd    0.00252   -0.01579    0.01140
 48 Au   -0.00492    0.00573   -0.06389
 49 Pd   -0.00851   -0.00024   -0.02746
 50 Au    0.00255   -0.01741   -0.07002
 51 Pd   -0.02184   -0.01739   -0.01702
 52 Pd    0.01602    0.01940    0.03660
 53 Pd   -0.01681    0.02782    0.03167
 54 Pd   -0.03009    0.01661    0.08446
 55 Pd   -0.01603    0.03218   -0.00412
 56 Pd   -0.02229    0.01299   -0.00997
 57 Pd   -0.02050   -0.00911    0.02325
 58 Pd   -0.03874    0.01665    0.02141
 59 Pd    0.03445    0.00713    0.00455
 60 Pd    0.00821   -0.01551    0.00671
 61 Au    0.00088    0.01529    0.05504
 62 Pd    0.00223   -0.03482    0.00371
 63 Au   -0.00321    0.00484    0.03789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691183   -0.018997    9.963067    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144327    2.474738    9.993502    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.558779   -0.004061    9.864469    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969082    2.481139   10.019604    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375257    3.280502   12.342287    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982210    0.836383   12.302828    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552660    3.302264   12.321974    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.148436    0.835088   12.315209    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545268    1.671329   14.640897    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963198    4.096346   14.617014    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392026    1.661359   14.617730    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792941    4.092654   14.630350    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223168    4.879233   16.920275    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800475    2.442680   16.937589    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385762    4.885243   17.050074    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967083    2.458875   16.931387    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.565245    4.920442   10.014287    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.935771    7.356593    9.993685    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353360    4.912030   10.032077    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781564    7.363836    9.978666    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234156    8.167383   12.309200    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799627    5.709393   12.322767    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.373730    8.154517   12.312378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947410    5.716089   12.333833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377444    6.531127   14.648898    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786494    9.011113   14.654554    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209026    6.529735   14.626712    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.638555    9.014788   14.634297    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396646    0.040522   16.945552    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.620816    7.340578   17.074569    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.521218    0.032563   17.081340    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796415    7.363040   16.946673    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399490    0.000554   10.017954    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.763351    2.438842   10.036957    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.838565   -0.026132    9.997505    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280641    2.437337    9.871930    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706056    3.313578   12.328642    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.254504    0.832775   12.315201    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200539    3.293128   12.316608    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775688    0.818565   12.337163    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205096    1.652893   14.635561    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626657    4.091689   14.606006    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696394    1.655008   14.653552    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125509    4.097076   14.607772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523449    4.878655   16.915215    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113094    2.480924   16.938666    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699064    4.879474   16.915127    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270752    2.462806   16.928980    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.184358    4.927491    9.901064    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652577    7.386297   10.013700    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.737201    4.935007    9.902315    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141004    7.384274   10.014291    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.514922    8.167100   12.336502    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128247    5.735980   12.316700    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065909    8.183049   12.316257    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635580    5.734651   12.317054    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061422    6.529201   14.622132    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.491817    9.016700   14.617443    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542227    6.544949   14.632573    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951438    9.005127   14.655228    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686140    0.032863   16.940674    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.967155    7.385493   17.047611    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858666    0.038125   16.939147    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.116703    7.374784   17.034601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:29:28  -186.389524  -2.87
iter:   2 19:32:50  -186.400058  -3.37  -2.70
iter:   3 19:36:08  -186.473108c -3.65  -2.75
iter:   4 19:39:27  -186.244515c -4.18  -2.61
iter:   5 19:42:46  -186.240293c -4.95  -3.23
iter:   6 19:46:09  -186.237860c -4.93  -3.37
iter:   7 19:49:31  -186.236963c -5.20  -3.50
iter:   8 19:52:51  -186.236855c -5.71  -3.63
iter:   9 19:56:12  -186.236994c -5.86  -3.71
iter:  10 19:59:33  -186.237893c -5.78  -3.67
iter:  11 20:02:52  -186.236266c -5.90  -3.61
iter:  12 20:06:13  -186.235975c -6.33  -3.94
iter:  13 20:09:26  -186.235934c -6.72  -4.02c
iter:  14 20:12:38  -186.235873c -6.90  -4.06c
iter:  15 20:15:57  -186.235772c -6.59  -4.14c
iter:  16 20:19:22  -186.235862c -6.68  -4.11c
iter:  17 20:22:45  -186.235695c -7.04  -4.11c
iter:  18 20:26:08  -186.235623c -7.31  -4.39c
iter:  19 20:29:30  -186.235646c -7.48c -4.47c

Converged after 19 iterations.

Dipole moment: (-38.109783, -5.437197, -0.009951) |e|*Ang

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

Kinetic:       -343.408898
Potential:      +64.422374
External:        +0.000000
XC:             +99.032058
Entropy (-ST):   -3.578531
Local:           -4.491913
--------------------------
Free energy:   -188.024911
Extrapolated:  -186.235646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47425    1.46861
  0   478     -0.46553    1.43389
  0   479     -0.44666    1.35426
  0   480     -0.43540    1.30412

  1   477     -0.40124    1.14224
  1   478     -0.38803    1.07702
  1   479     -0.37662    1.02014
  1   480     -0.36676    0.97084


Fermi level: -0.37259

No gap

Forces in eV/Ang:
  0 Pd    0.00983   -0.00043   -0.02170
  1 Pd   -0.00774   -0.00882   -0.02805
  2 Au   -0.00602   -0.00566    0.00252
  3 Pd   -0.00449   -0.00910    0.00635
  4 Pd   -0.00922   -0.00923    0.00676
  5 Pd   -0.01118   -0.04632    0.01554
  6 Pd    0.00864   -0.02068    0.01125
  7 Au    0.02312    0.00993   -0.00226
  8 Pd   -0.02991   -0.02453   -0.00875
  9 Pd   -0.01114   -0.01399    0.02806
 10 Pd   -0.00686   -0.03377    0.00243
 11 Pd    0.02179    0.00476   -0.01363
 12 Pd    0.00006    0.03542    0.00139
 13 Pd   -0.00689   -0.00375   -0.00560
 14 Au    0.00106    0.01568    0.02137
 15 Pd   -0.00953   -0.00287    0.01810
 16 Pd   -0.01334   -0.00865    0.00206
 17 Pd    0.02881    0.01178    0.03183
 18 Pd    0.02227   -0.00118    0.01045
 19 Pd    0.01280    0.00165    0.01162
 20 Pd    0.01669    0.01382   -0.00188
 21 Pd    0.01885    0.04572    0.00903
 22 Au    0.01529   -0.03525    0.02745
 23 Pd   -0.00568    0.02063    0.02811
 24 Pd    0.03216    0.04011    0.02068
 25 Pd    0.00083    0.00815    0.02187
 26 Pd    0.01480    0.01785   -0.02348
 27 Au   -0.01820   -0.00163   -0.01380
 28 Pd   -0.00638   -0.01560    0.03301
 29 Au   -0.01155   -0.01083    0.01295
 30 Au   -0.02548   -0.00742    0.00872
 31 Pd   -0.00148    0.01273    0.02147
 32 Pd   -0.01094   -0.00892    0.01559
 33 Pd    0.00982    0.00340   -0.00844
 34 Pd    0.00624    0.01820    0.01072
 35 Au   -0.00001   -0.01212   -0.03517
 36 Pd    0.02080   -0.02014   -0.07520
 37 Au   -0.00681   -0.01554    0.00245
 38 Pd   -0.01382    0.00109   -0.02062
 39 Pd    0.01152   -0.02652   -0.00035
 40 Pd    0.01142   -0.00895   -0.02197
 41 Pd    0.01435    0.00710   -0.04931
 42 Pd    0.01402    0.00463   -0.03323
 43 Pd   -0.02406   -0.01746   -0.02719
 44 Pd   -0.00922    0.01406    0.02200
 45 Pd   -0.00563   -0.01492   -0.03167
 46 Pd    0.00077    0.01427   -0.02223
 47 Pd    0.01134   -0.00890   -0.03520
 48 Au   -0.00690    0.01428   -0.02313
 49 Pd   -0.01143    0.00248   -0.01823
 50 Au   -0.00061   -0.00275   -0.02193
 51 Pd   -0.02126   -0.00360    0.01684
 52 Pd    0.00651    0.01448    0.01540
 53 Pd   -0.01818    0.01910    0.01097
 54 Pd   -0.01617    0.00875    0.03739
 55 Pd    0.00839    0.03542   -0.02175
 56 Pd   -0.02339   -0.00457   -0.01153
 57 Pd   -0.00824    0.00184    0.03165
 58 Pd   -0.02660    0.00804    0.00885
 59 Pd    0.02098    0.01991    0.01620
 60 Pd    0.00978   -0.01527   -0.00240
 61 Au    0.00121    0.02300    0.01599
 62 Pd    0.00702   -0.02266   -0.00413
 63 Au    0.00070   -0.00251    0.02200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692272   -0.019919    9.959246    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.143642    2.474172    9.989492    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.558201   -0.004432    9.850158    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968108    2.480449   10.022127    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373744    3.279961   12.347330    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977323    0.826442   12.302462    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554010    3.298985   12.324591    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.153262    0.833478   12.309297    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541342    1.664741   14.641776    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964534    4.095978   14.624970    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390035    1.655188   14.616548    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794397    4.095273   14.631056    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223097    4.881535   16.917022    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799000    2.441781   16.937477    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385409    4.886901   17.066300    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966457    2.457903   16.932470    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563959    4.920039   10.014160    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.938507    7.357560    9.998406    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356490    4.912150   10.037665    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782518    7.364170    9.978241    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236509    8.172399   12.305839    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805200    5.716349   12.322293    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377089    8.150049   12.318146    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946280    5.720913   12.342688    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381449    6.535764   14.660370    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789295    9.014393   14.661032    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214417    6.534478   14.624522    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.632334    9.013423   14.641762    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394333    0.038591   16.948577    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.618372    7.339243   17.088784    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.517334    0.031991   17.096812    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796430    7.364170   16.949855    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398051   -0.001333   10.021406    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.764499    2.438739   10.041333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839206   -0.024167   10.000599    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280643    2.435420    9.853622    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707075    3.310464   12.306392    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.256288    0.832445   12.310049    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200776    3.295058   12.303390    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778195    0.813148   12.340536    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207367    1.652867   14.628061    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627694    4.092791   14.591303    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698708    1.656009   14.643393    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121990    4.094346   14.597269    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522189    4.880443   16.913482    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111672    2.479385   16.933468    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698405    4.880875   16.906324    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270740    2.462036   16.922780    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183858    4.928594    9.885562    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652788    7.386515   10.011076    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.737183    4.934429    9.886996    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.138934    7.383143   10.016819    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518007    8.168851   12.342514    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123380    5.739000   12.315340    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062453    8.183842   12.326463    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636943    5.738650   12.304878    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056836    6.530928   14.625936    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490061    9.014446   14.626184    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538137    6.548200   14.642626    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956336    9.005638   14.660043    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686271    0.033580   16.940753    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.966873    7.388653   17.061616    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859084    0.035528   16.938175    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.115620    7.375085   17.045869    ( 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 20:34:21  -186.526726  -2.74
iter:   2 20:37:42  -186.632859  -3.05  -2.58
iter:   3 20:41:03  -186.665078c -3.37  -2.57
iter:   4 20:44:24  -186.257802c -3.95  -2.50
iter:   5 20:47:45  -186.251873c -4.76  -3.18
iter:   6 20:51:04  -186.249205c -4.95  -3.30
iter:   7 20:54:23  -186.247773c -5.09  -3.41
iter:   8 20:57:40  -186.247387c -5.39  -3.55
iter:   9 21:00:57  -186.247303c -5.78  -3.66
iter:  10 21:04:18  -186.248286c -5.78  -3.67
iter:  11 21:07:38  -186.246794c -5.81  -3.62
iter:  12 21:11:03  -186.246491c -6.20  -3.88
iter:  13 21:14:22  -186.246439c -6.44  -3.96
iter:  14 21:17:40  -186.246398c -6.79  -4.00c
iter:  15 21:20:57  -186.246293c -6.73  -4.06c
iter:  16 21:24:14  -186.246513c -6.69  -4.09c
iter:  17 21:27:32  -186.246230c -6.75  -4.00
iter:  18 21:30:48  -186.246130c -6.95  -4.28c
iter:  19 21:34:08  -186.246146c -7.22  -4.38c
iter:  20 21:37:24  -186.246142c -7.38  -4.43c
iter:  21 21:40:40  -186.246116c -7.53c -4.52c

Converged after 21 iterations.

Dipole moment: (-37.949342, -5.450234, -0.009986) |e|*Ang

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

Kinetic:       -345.079498
Potential:      +65.732729
External:        +0.000000
XC:             +99.399062
Entropy (-ST):   -3.570710
Local:           -4.513054
--------------------------
Free energy:   -188.031471
Extrapolated:  -186.246116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47628    1.46921
  0   478     -0.46788    1.43579
  0   479     -0.45038    1.36231
  0   480     -0.43848    1.30955

  1   477     -0.40372    1.14520
  1   478     -0.38992    1.07709
  1   479     -0.37763    1.01581
  1   480     -0.36815    0.96840


Fermi level: -0.37447

No gap

Forces in eV/Ang:
  0 Pd    0.01084   -0.00493   -0.00774
  1 Pd    0.00365   -0.01254   -0.05146
  2 Au   -0.00380   -0.00407    0.02201
  3 Pd    0.00056   -0.01109    0.01551
  4 Pd   -0.00252   -0.01322    0.00601
  5 Pd    0.03212   -0.00293    0.01545
  6 Pd    0.01978    0.00728   -0.00122
  7 Au   -0.02174   -0.00585   -0.00117
  8 Pd   -0.00142    0.00550   -0.00264
  9 Pd   -0.01866   -0.01058    0.01076
 10 Pd   -0.00065   -0.01359    0.01360
 11 Pd    0.01847   -0.00417   -0.02371
 12 Pd    0.00041    0.02175   -0.01005
 13 Pd    0.00034   -0.00155   -0.03097
 14 Au    0.00212    0.00748   -0.01500
 15 Pd   -0.01076   -0.00525    0.01521
 16 Pd    0.00088   -0.00272    0.02735
 17 Pd    0.01353    0.00554    0.03933
 18 Pd    0.00250   -0.00279    0.02150
 19 Pd    0.01516    0.00713    0.00856
 20 Pd    0.00580   -0.00106    0.00754
 21 Pd    0.01349    0.00044    0.01883
 22 Au    0.01826    0.01961    0.01747
 23 Pd   -0.01416   -0.02142    0.02664
 24 Pd    0.01771    0.01298    0.00518
 25 Pd   -0.01045   -0.00235   -0.00975
 26 Pd   -0.00437   -0.00316   -0.01958
 27 Au    0.00950    0.00505   -0.00320
 28 Pd   -0.01138   -0.01267    0.04311
 29 Au   -0.00204    0.00114   -0.00878
 30 Au   -0.00276   -0.00240   -0.01059
 31 Pd   -0.00028    0.00777    0.03877
 32 Pd   -0.00347   -0.00722    0.02117
 33 Pd   -0.00307   -0.00180   -0.02460
 34 Pd   -0.00253   -0.00017   -0.00010
 35 Au   -0.00329   -0.00748   -0.01561
 36 Pd    0.00809   -0.00243   -0.03497
 37 Au    0.01544   -0.01339    0.00020
 38 Pd   -0.01467    0.00391    0.00978
 39 Pd   -0.01575   -0.00849   -0.00869
 40 Pd   -0.00429   -0.00112    0.00232
 41 Pd    0.00745    0.00150   -0.04717
 42 Pd   -0.00434    0.00639   -0.02519
 43 Pd   -0.01056    0.00022   -0.01148
 44 Pd   -0.01256    0.00430    0.03094
 45 Pd   -0.00526   -0.00248   -0.03802
 46 Pd   -0.00168    0.00244   -0.01870
 47 Pd    0.00397   -0.00118   -0.06305
 48 Au    0.00023    0.00988   -0.00348
 49 Pd   -0.00828    0.00802   -0.02747
 50 Au   -0.00266    0.00341   -0.01335
 51 Pd   -0.00912    0.01000    0.03470
 52 Pd   -0.01993    0.00435    0.01693
 53 Pd    0.00179    0.00728    0.01541
 54 Pd    0.01404    0.00538    0.00517
 55 Pd    0.00807    0.01462   -0.00072
 56 Pd   -0.00661   -0.00921   -0.02390
 57 Pd   -0.00335    0.00689    0.01495
 58 Pd   -0.01563   -0.00594   -0.01890
 59 Pd    0.00021    0.01982    0.00130
 60 Pd    0.00550   -0.00744    0.00539
 61 Au    0.00203    0.00729   -0.00135
 62 Pd    0.00018   -0.00083    0.00043
 63 Au   -0.00753   -0.00460    0.01385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694128   -0.020872    9.956669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.143706    2.472272    9.980944    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.557399   -0.004957    9.844810    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967583    2.478547   10.025282    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372917    3.278083   12.351181    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978435    0.820819   12.304372    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556822    3.297970   12.325949    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152488    0.831530   12.305670    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539645    1.661621   14.641879    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963210    4.094848   14.630841    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388563    1.650101   14.617501    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797130    4.096388   14.628692    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223065    4.885042   16.913845    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798243    2.441316   16.933748    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385304    4.888708   17.073368    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964857    2.456663   16.934875    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563371    4.919713   10.017351    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941254    7.358628   10.005677    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358398    4.911947   10.043447    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784909    7.365284    9.978796    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238213    8.175287   12.305101    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809847    5.719811   12.324395    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.381229    8.150909   12.323964    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944142    5.721016   12.351306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385300    6.539458   14.667310    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789718    9.015918   14.662778    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216904    6.536718   14.621106    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.630317    9.013359   14.646088    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391324    0.035747   16.955367    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.617117    7.339080   17.095463    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.515386    0.031306   17.104158    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796443    7.365612   16.956613    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396740   -0.003220   10.025582    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.764842    2.438528   10.040748    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839413   -0.023248   10.002175    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280240    2.433669    9.841975    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708116    3.308188   12.289580    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.259961    0.831165   12.306792    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199689    3.296398   12.296807    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777716    0.809538   12.341673    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208021    1.652865   14.623699    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628829    4.093603   14.577011    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699260    1.657082   14.633776    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119180    4.093276   14.589715    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520206    4.882092   16.916154    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110348    2.478289   16.926354    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697670    4.882069   16.899273    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270945    2.461706   16.911873    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.184043    4.930034    9.876500    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652011    7.387504   10.006015    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736577    4.934381    9.876663    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136975    7.383662   10.022219    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.517560    8.170258   12.348269    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120963    5.741226   12.316358    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062209    8.184871   12.333073    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638604    5.742071   12.297709    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053689    6.531311   14.625621    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488373    9.013707   14.632932    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534261    6.549300   14.646338    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958998    9.007911   14.662358    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686956    0.033262   16.941861    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.966787    7.390763   17.069262    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859159    0.034067   16.938045    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.113884    7.374719   17.053619    ( 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 21:45:33  -186.358583  -3.01
iter:   2 21:48:55  -186.345425  -3.45  -2.78
iter:   3 21:52:13  -186.383915c -3.88  -2.87
iter:   4 21:55:32  -186.256972c -4.36  -2.75
iter:   5 21:58:50  -186.253708c -5.06  -3.31
iter:   6 22:02:11  -186.252821c -5.24  -3.45
iter:   7 22:05:33  -186.252026c -5.32  -3.57
iter:   8 22:08:54  -186.251861c -5.66  -3.74
iter:   9 22:12:15  -186.252170c -5.98  -3.86
iter:  10 22:15:37  -186.251965c -6.03  -3.81
iter:  11 22:18:59  -186.251530c -6.17  -3.84
iter:  12 22:22:22  -186.251500c -6.47  -4.06c
iter:  13 22:25:44  -186.251432c -6.85  -4.16c
iter:  14 22:29:05  -186.251381c -7.02  -4.21c
iter:  15 22:32:29  -186.251423c -6.91  -4.30c
iter:  16 22:35:51  -186.251326c -7.01  -4.24c
iter:  17 22:39:14  -186.251273c -7.26  -4.31c
iter:  18 22:42:36  -186.251244c -7.43c -4.54c

Converged after 18 iterations.

Dipole moment: (-37.721136, -5.196895, -0.010484) |e|*Ang

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

Kinetic:       -346.201315
Potential:      +66.654046
External:        +0.000000
XC:             +99.585552
Entropy (-ST):   -3.565353
Local:           -4.506851
--------------------------
Free energy:   -188.033920
Extrapolated:  -186.251244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47791    1.47180
  0   478     -0.46892    1.43610
  0   479     -0.45256    1.36759
  0   480     -0.44069    1.31518

  1   477     -0.40527    1.14805
  1   478     -0.39110    1.07813
  1   479     -0.37837    1.01465
  1   480     -0.36906    0.96811


Fermi level: -0.37544

No gap

Forces in eV/Ang:
  0 Pd    0.00030   -0.00993   -0.00423
  1 Pd    0.01414   -0.00524   -0.03681
  2 Au    0.00481    0.00214    0.03371
  3 Pd    0.00416   -0.00601    0.01507
  4 Pd    0.00912   -0.00533   -0.00038
  5 Pd    0.01561    0.03145    0.01265
  6 Pd   -0.00087   -0.00258   -0.01488
  7 Au    0.01147    0.02144   -0.00702
  8 Pd    0.01133    0.02032   -0.00968
  9 Pd   -0.00788   -0.00246    0.00651
 10 Pd    0.00720    0.01654    0.02936
 11 Pd   -0.00512   -0.01151   -0.00933
 12 Pd    0.00622   -0.00059   -0.02206
 13 Pd    0.00224    0.00614   -0.03480
 14 Au    0.00207   -0.00910   -0.04178
 15 Pd   -0.00441    0.00211    0.00774
 16 Pd    0.00887    0.00552    0.03551
 17 Pd    0.00031   -0.00512    0.04413
 18 Pd   -0.01115    0.00133    0.02789
 19 Pd    0.00147    0.00027    0.01653
 20 Pd    0.01252   -0.00919    0.00847
 21 Pd   -0.01367   -0.02534    0.00255
 22 Au   -0.00963   -0.00304   -0.00858
 23 Pd    0.01043   -0.01781    0.01128
 24 Pd   -0.00933   -0.01540   -0.00533
 25 Pd   -0.00177   -0.00569   -0.00072
 26 Pd   -0.01429   -0.00863    0.01022
 27 Au    0.01171    0.00056    0.00948
 28 Pd   -0.00358   -0.00029    0.03461
 29 Au    0.00004    0.00027   -0.02577
 30 Au    0.00232    0.00300   -0.02474
 31 Pd    0.00417    0.00361    0.02161
 32 Pd    0.00132   -0.00173    0.00998
 33 Pd   -0.00755   -0.00098   -0.02378
 34 Pd   -0.00286   -0.01283   -0.00243
 35 Au   -0.00964   -0.00212    0.00527
 36 Pd    0.00578    0.01685   -0.00282
 37 Au   -0.02292    0.00325   -0.01008
 38 Pd   -0.00699   -0.01352    0.00946
 39 Pd    0.00246    0.01879   -0.01063
 40 Pd   -0.01599   -0.00454    0.00395
 41 Pd    0.00356   -0.00065   -0.00977
 42 Pd   -0.00735    0.00568    0.00310
 43 Pd    0.00481    0.00667    0.01321
 44 Pd   -0.01251   -0.00352    0.01973
 45 Pd   -0.00775    0.00704   -0.03099
 46 Pd   -0.00959   -0.01067   -0.01359
 47 Pd   -0.00131    0.01237   -0.05739
 48 Au   -0.00106   -0.00102    0.01765
 49 Pd    0.00046    0.00842   -0.01138
 50 Au    0.00522    0.00796    0.00361
 51 Pd    0.00754    0.00748    0.03144
 52 Pd   -0.00781    0.00258    0.00926
 53 Pd    0.00880   -0.01533   -0.00085
 54 Pd    0.01351   -0.00495   -0.02271
 55 Pd    0.00865   -0.00298   -0.00194
 56 Pd    0.00719   -0.00501   -0.01259
 57 Pd    0.00695    0.00853    0.00900
 58 Pd    0.00619   -0.00981   -0.00915
 59 Pd   -0.02432    0.00613    0.00110
 60 Pd    0.00190    0.00598   -0.00265
 61 Au   -0.00690   -0.00371   -0.02362
 62 Pd   -0.00472    0.01356    0.00351
 63 Au   -0.00254   -0.00675   -0.00246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694804   -0.021671    9.955835    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144711    2.470890    9.974582    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.557420   -0.004968    9.850093    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967742    2.476975   10.027083    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373616    3.276673   12.351620    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980519    0.822313   12.307392    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557265    3.296894   12.325054    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152997    0.833763   12.305016    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540075    1.662825   14.640121    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961231    4.093773   14.632637    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388684    1.649853   14.620979    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798041    4.095421   14.626215    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223591    4.887095   16.911730    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798165    2.441939   16.929378    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385523    4.888826   17.068631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963703    2.456525   16.937014    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563480    4.919928   10.021545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942714    7.358773   10.012328    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358372    4.912039   10.046797    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786109    7.365627    9.981221    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239876    8.174820   12.306805    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809511    5.719139   12.325980    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.381659    8.150583   12.325141    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944736    5.719481   12.354538    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386015    6.539876   14.666859    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789253    9.015314   14.662299    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215671    6.536435   14.620274    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.631441    9.013678   14.645941    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390202    0.034428   16.961473    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.616990    7.339069   17.092067    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.514964    0.031116   17.100562    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796757    7.366651   16.961001    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396132   -0.003936   10.027335    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.764651    2.438698   10.036702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839689   -0.023698   10.002201    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.279273    2.432862    9.842165    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709469    3.308469   12.285966    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.258486    0.830745   12.305708    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198454    3.294888   12.297682    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778076    0.810425   12.340442    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206628    1.651873   14.623010    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629754    4.094028   14.572609    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698882    1.657687   14.631394    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118781    4.093606   14.589599    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518504    4.882739   16.920340    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109401    2.478091   16.921343    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696579    4.882068   16.897185    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271286    2.462625   16.903338    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183972    4.930520    9.878116    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.651254    7.388614   10.002973    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736811    4.934925    9.876358    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136686    7.384426   10.026677    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.516542    8.171328   12.350451    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121451    5.740465   12.317596    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063294    8.184971   12.332640    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639742    5.743320   12.297399    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053531    6.530703   14.622984    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488359    9.014767   14.635223    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533434    6.548361   14.644818    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957238    9.009760   14.662462    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687806    0.032843   16.941977    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.966078    7.391086   17.066613    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858850    0.034328   16.938622    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.113356    7.373808   17.053833    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:47:36  -186.275250  -3.65
iter:   2 22:51:03  -186.265064  -4.10  -3.15
iter:   3 22:54:28  -186.261319c -4.77  -3.34
iter:   4 22:57:53  -186.254866c -5.25  -3.36
iter:   5 23:01:18  -186.254394c -5.65  -3.72
iter:   6 23:04:42  -186.254493c -5.87  -3.86
iter:   7 23:08:06  -186.254390c -6.04  -3.97
iter:   8 23:11:30  -186.254337c -6.27  -4.08c
iter:   9 23:14:52  -186.254442c -6.64  -4.20c
iter:  10 23:18:16  -186.254410c -6.65  -4.23c
iter:  11 23:21:40  -186.254258c -6.95  -4.18c
iter:  12 23:25:05  -186.254305c -7.14  -4.43c
iter:  13 23:28:29  -186.254268c -7.47c -4.55c

Converged after 13 iterations.

Dipole moment: (-37.545581, -4.871062, -0.010493) |e|*Ang

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

Kinetic:       -344.716541
Potential:      +65.381501
External:        +0.000000
XC:             +99.383570
Entropy (-ST):   -3.565321
Local:           -4.520137
--------------------------
Free energy:   -188.036928
Extrapolated:  -186.254268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47752    1.47416
  0   478     -0.46803    1.43658
  0   479     -0.45161    1.36780
  0   480     -0.44036    1.31818

  1   477     -0.40463    1.14984
  1   478     -0.39033    1.07935
  1   479     -0.37769    1.01629
  1   480     -0.36831    0.96941


Fermi level: -0.37443

No gap

Forces in eV/Ang:
  0 Pd   -0.00450   -0.00840    0.00673
  1 Pd    0.00538    0.00918   -0.01377
  2 Au    0.00508   -0.00282    0.01882
  3 Pd    0.00708    0.00799    0.00447
  4 Pd    0.00668   -0.00256   -0.00747
  5 Pd    0.01037    0.02111    0.01000
  6 Pd   -0.00908    0.00602   -0.01625
  7 Au   -0.00565    0.00209   -0.00467
  8 Pd    0.01440    0.00879   -0.00184
  9 Pd   -0.00174    0.00191    0.00005
 10 Pd   -0.00044    0.01139    0.01713
 11 Pd   -0.01277   -0.00406    0.00411
 12 Pd    0.00155   -0.01773   -0.00897
 13 Pd    0.00385    0.00747   -0.00414
 14 Au    0.00170   -0.00659   -0.02353
 15 Pd   -0.00016    0.00474    0.00370
 16 Pd    0.01116    0.00709    0.01398
 17 Pd   -0.01279   -0.01117    0.00744
 18 Pd   -0.01504    0.00265    0.00871
 19 Pd   -0.00651   -0.00290    0.00403
 20 Pd    0.00413   -0.00524    0.01004
 21 Pd   -0.00823   -0.02350   -0.00873
 22 Au   -0.00345    0.01922   -0.00245
 23 Pd    0.00994   -0.01316   -0.00340
 24 Pd   -0.01533   -0.01292    0.00025
 25 Pd   -0.00283   -0.00119   -0.00864
 26 Pd   -0.01145   -0.00182    0.01734
 27 Au    0.01223    0.00256    0.00859
 28 Pd    0.00456    0.00840    0.00830
 29 Au    0.00180    0.00056   -0.01599
 30 Au    0.00142    0.00697   -0.01603
 31 Pd   -0.00387   -0.00384    0.00372
 32 Pd    0.00673    0.00188    0.00300
 33 Pd   -0.00994    0.00058   -0.00814
 34 Pd   -0.00343   -0.01981   -0.00821
 35 Au   -0.00051    0.00751    0.00529
 36 Pd   -0.00382    0.01023    0.01458
 37 Au    0.00530    0.00491   -0.01065
 38 Pd    0.00599   -0.00352   -0.00559
 39 Pd   -0.01105    0.01566   -0.00736
 40 Pd   -0.00847   -0.00627    0.00324
 41 Pd   -0.00385   -0.00016    0.01110
 42 Pd   -0.00242   -0.01330    0.00312
 43 Pd    0.01546    0.00698    0.01978
 44 Pd   -0.00164   -0.00882    0.00345
 45 Pd   -0.00410    0.00491   -0.00491
 46 Pd   -0.00981   -0.01078    0.00038
 47 Pd   -0.00623    0.01042   -0.01330
 48 Au    0.00280   -0.00406    0.01352
 49 Pd    0.00547   -0.00011    0.00332
 50 Au    0.00400    0.00338   -0.00245
 51 Pd    0.01653    0.00068    0.00645
 52 Pd   -0.00246   -0.00335    0.00309
 53 Pd    0.00852   -0.01538   -0.00812
 54 Pd    0.00096    0.00013   -0.01947
 55 Pd   -0.00156   -0.01059   -0.00381
 56 Pd    0.01258    0.00822    0.00031
 57 Pd   -0.00432    0.00260   -0.00032
 58 Pd    0.01121   -0.00641    0.00866
 59 Pd   -0.00855   -0.00346   -0.00222
 60 Pd   -0.00574    0.01164   -0.00559
 61 Au   -0.00126   -0.00662   -0.01672
 62 Pd   -0.00251    0.01524    0.00878
 63 Au   -0.00257   -0.00187   -0.00612

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    78.061    78.061   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    422.436   422.436   1.2% |
Hamiltonian:                                47.935     0.186   0.0% |
 Atomic:                                     8.508     5.626   0.0% |
  XC Correction:                             2.882     2.882   0.0% |
 Calculate atomic Hamiltonians:             29.959    29.959   0.1% |
 Communicate:                                0.061     0.061   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.141     0.141   0.0% |
 XC 3D grid:                                 9.079     9.079   0.0% |
LCAO initialization:                       306.990     0.410   0.0% |
 LCAO eigensolver:                          10.801     0.002   0.0% |
  Calculate projections:                     0.208     0.208   0.0% |
  DenseAtomicCorrection:                     0.173     0.173   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.357     1.357   0.0% |
  Potential matrix:                          8.951     8.951   0.0% |
  Sum over cells:                            0.097     0.097   0.0% |
 LCAO to grid:                             292.985   292.985   0.8% |
 Set positions (LCAO WFS):                   2.794     0.717   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.478     1.478   0.0% |
  ST tci:                                    0.486     0.486   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.783     0.783   0.0% |
Redistribute:                                0.112     0.112   0.0% |
SCF-cycle:                               34665.651  1012.120   2.8% ||
 Davidson:                               30662.590  6874.584  19.3% |-------|
  Apply H:                                2092.742  2055.861   5.8% |-|
   HMM T:                                   36.881    36.881   0.1% |
  Subspace diag:                          4771.481     0.053   0.0% |
   calc_h_matrix:                         3074.947   964.996   2.7% ||
    Apply H:                              2109.951  2071.865   5.8% |-|
     HMM T:                                 38.086    38.086   0.1% |
   diagonalize:                            101.746   101.746   0.3% |
   rotate_psi:                            1594.735  1594.735   4.5% |-|
  calc. matrices:                        10510.435  6380.212  17.9% |------|
   Apply H:                               4130.223  4059.474  11.4% |----|
    HMM T:                                  70.750    70.750   0.2% |
  diagonalize:                            3157.702  3157.702   8.9% |---|
  rotate_psi:                             3255.645  3255.645   9.1% |---|
 Density:                                 1893.590     0.011   0.0% |
  Atomic density matrices:                   4.570     4.570   0.0% |
  Mix:                                     714.895   714.895   2.0% ||
  Multipole moments:                         0.269     0.269   0.0% |
  Pseudo density:                         1173.845  1173.836   3.3% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              962.874     4.046   0.0% |
  Atomic:                                  139.673    77.770   0.2% |
   XC Correction:                           61.902    61.902   0.2% |
  Calculate atomic Hamiltonians:           613.397   613.397   1.7% ||
  Communicate:                               1.454     1.454   0.0% |
  Poisson:                                   2.563     2.563   0.0% |
  XC 3D grid:                              201.741   201.741   0.6% |
 Orthonormalize:                           134.477     0.004   0.0% |
  calc_s_matrix:                            22.400    22.400   0.1% |
  inverse-cholesky:                          1.986     1.986   0.0% |
  projections:                              73.482    73.482   0.2% |
  rotate_psi_s:                             36.604    36.604   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     147.188   147.188   0.4% |
-------------------------------------------------------------------
Total:                                             35669.158 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 23:29:25 2023
