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

User:   lacmarco@node490.cluster
Date:   Mon Mar 27 14:07:37 2023
Arch:   x86_64
Pid:    35955
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: -13335619.218556

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: 253.66 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:16:16  -240.798411
iter:   2 14:19:25  -223.718222  -1.31  -1.20
iter:   3 14:22:39  -213.487059  -1.38  -1.27
iter:   4 14:25:45  -244.453317  -0.72  -1.33
iter:   5 14:28:53  -200.657367  -1.12  -1.38
iter:   6 14:32:03  -191.423837  -1.91  -1.76
iter:   7 14:35:13  -188.762358  -2.34  -1.81
iter:   8 14:38:21  -188.954958  -1.99  -1.87
iter:   9 14:41:36  -186.171570  -2.38  -1.91
iter:  10 14:44:52  -186.002972  -2.81  -2.06
iter:  11 14:48:08  -185.844313c -2.99  -2.12
iter:  12 14:51:19  -185.622348c -3.32  -2.21
iter:  13 14:54:34  -185.748219c -3.17  -2.30
iter:  14 14:57:44  -185.486807c -3.26  -2.39
iter:  15 15:00:58  -185.417703c -3.54  -2.59
iter:  16 15:04:14  -185.394737c -3.93  -2.73
iter:  17 15:07:24  -185.381057c -3.84  -2.88
iter:  18 15:10:29  -185.372785c -4.45  -2.99
iter:  19 15:13:36  -185.368316c -4.72  -3.09
iter:  20 15:16:46  -185.371211c -5.02  -3.19
iter:  21 15:19:57  -185.367531c -5.04  -3.16
iter:  22 15:23:07  -185.366148c -5.12  -3.30
iter:  23 15:26:16  -185.365868c -5.49  -3.40
iter:  24 15:29:27  -185.365422c -5.77  -3.51
iter:  25 15:32:36  -185.365201c -5.90  -3.60
iter:  26 15:35:46  -185.365603c -5.86  -3.69
iter:  27 15:38:55  -185.365243c -6.00  -3.70
iter:  28 15:42:03  -185.365054c -6.49  -3.80
iter:  29 15:45:10  -185.365090c -6.61  -3.89
iter:  30 15:48:17  -185.365155c -6.62  -3.94
iter:  31 15:51:23  -185.365152c -6.58  -3.96
iter:  32 15:54:32  -185.365213c -6.90  -4.05c
iter:  33 15:57:41  -185.365206c -7.02  -4.07c
iter:  34 16:00:53  -185.365199c -7.04  -4.09c
iter:  35 16:04:03  -185.365183c -7.18  -4.16c
iter:  36 16:07:15  -185.365179c -7.24  -4.23c
iter:  37 16:10:26  -185.365151c -7.63c -4.26c

Converged after 37 iterations.

Dipole moment: (-29.254396, 0.163845, -0.001037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -303.210158
Potential:      +26.770969
External:        +0.000000
XC:             +97.611561
Entropy (-ST):   -3.648494
Local:           -4.713276
--------------------------
Free energy:   -187.189398
Extrapolated:  -185.365151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.44362    1.38661
  0   481     -0.43787    1.36187
  0   482     -0.43037    1.32887
  0   483     -0.40252    1.19961

  1   480     -0.38251    1.10191
  1   481     -0.36340    1.00671
  1   482     -0.35501    0.96475
  1   483     -0.34492    0.91450


Fermi level: -0.36206

No gap

Forces in eV/Ang:
  0 Pd    0.06950    0.11154    0.10906
  1 Pd    0.01532   -0.00011    0.14445
  2 Pd   -0.16640    0.01491    0.08031
  3 Pd   -0.05761    0.10528    0.08662
  4 Pd    0.00777   -0.27954    0.09702
  5 Pd   -0.20331    0.22634    0.20360
  6 Pd   -0.09646   -0.14602    0.08303
  7 Pd    0.00715    0.00082    0.06529
  8 Pd   -0.00647   -0.00583   -0.05380
  9 Pd   -0.02838   -0.13003    0.08575
 10 Pd   -0.00329    0.02364   -0.06036
 11 Pd   -0.11837   -0.26999    0.09646
 12 Pd   -0.15896   -0.10878    0.07808
 13 Pd   -0.12439   -0.01498   -0.10111
 14 Pd    0.04825   -0.13829   -0.10474
 15 Pd   -0.00168   -0.02023   -0.13585
 16 Pd   -0.07484   -0.28462   -0.08014
 17 Au    0.18091    0.15989   -0.63275
 18 Pd    0.06386   -0.22838   -0.16067
 19 Pd    0.12837    0.11969   -0.07644
 20 Pd   -0.23246    0.39726   -0.08388
 21 Au   -0.09261   -0.08039   -0.20043
 22 Pd    0.10661    0.39740    0.21539
 23 Au   -0.20822   -0.20323    0.23390
 24 Pd   -0.07005    0.03662    0.09348
 25 Pd   -0.08126    0.19905   -0.08016
 26 Au   -0.42185    0.05431    0.19514
 27 Pd   -0.07587    0.51322   -0.03795
 28 Pd    0.08219    0.13871   -0.09123
 29 Au    0.00404    0.14671    0.78859
 30 Pd   -0.09465    0.14510   -0.08400
 31 Pd   -0.06727    0.05841    0.07047
 32 Au   -0.09755    0.32171   -0.62639
 33 Pd    0.06353    0.08758    0.08562
 34 Pd    0.16325    0.25059    0.02972
 35 Pd   -0.01063   -0.03622    0.14020
 36 Pd    0.10115   -0.16951    0.05112
 37 Pd   -0.00101    0.02891    0.08343
 38 Pd    0.00065   -0.30590    0.03804
 39 Pd    0.18030    0.24913    0.23685
 40 Pd   -0.11020   -0.06417   -0.21917
 41 Pd    0.01893   -0.32251   -0.05700
 42 Pd    0.11761   -0.06274   -0.23746
 43 Pd    0.11146   -0.18048   -0.04247
 44 Pd   -0.05136   -0.14120   -0.09870
 45 Pd    0.12770   -0.00346   -0.10933
 46 Pd    0.15148   -0.11600    0.07291
 47 Au   -0.00408    0.00508    0.41482
 48 Pd   -0.00446   -0.09080   -0.13503
 49 Pd   -0.25493   -0.04894   -0.21305
 50 Pd    0.02436   -0.18004   -0.04498
 51 Au    0.02634   -0.23167   -0.68818
 52 Pd    0.13747    0.28181    0.39404
 53 Pd    0.15388   -0.35816    0.05160
 54 Au   -0.02839    0.26107    0.23933
 55 Au    0.08734   -0.35601   -0.39823
 56 Au    0.53391   -0.15608    0.18886
 57 Pd    0.16327    0.23241    0.05792
 58 Pd   -0.00030   -0.02080   -0.05340
 59 Pd   -0.00279    0.12777   -0.22660
 60 Pd    0.13393   -0.00796   -0.08427
 61 Au   -0.00485    0.00814    0.41011
 62 Pd   -0.13334   -0.00659   -0.06548
 63 Pd    0.06573    0.06637    0.07006

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709222    0.011154   10.010906    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122568    2.457361   10.014445    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.523161    0.001491   10.008031    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952804    2.467900   10.008662    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378107    3.248542   12.326535    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938234    0.841758   12.337193    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530155    3.261894   12.325136    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121751    0.819206   12.323362    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539154    1.637665   14.628285    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955727    4.082617   14.642240    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377001    1.640612   14.627629    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784257    4.068621   14.643311    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198962    4.903866   16.958306    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783655    2.455874   16.940387    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382154    4.900915   16.940024    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958397    2.455349   16.936913    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532317    4.886282    9.991986    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.976656    7.388105    9.936725    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383715    4.891906    9.983933    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808931    7.384085    9.992356    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.191613    8.230966   12.308444    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.786833    5.725829   12.296790    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387990    8.230980   12.338372    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937743    5.713546   12.340222    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370324    6.556654   14.643013    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787968    9.030269   14.625649    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.172673    6.558423   14.653179    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626035    9.061686   14.629870    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385548    0.013871   16.941375    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634027    7.386788   17.029357    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530336    0.014510   16.942098    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789366    7.377957   16.957545    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.367575    0.032171    9.937361    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802447    2.466130   10.008562    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881068    0.025059   10.002972    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282444    2.453750   10.014020    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712387    3.259546   12.321945    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283406    0.822015   12.325175    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214923    3.245906   12.320636    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.814124    0.844037   12.340517    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203838    1.631831   14.611748    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635515    4.063369   14.627965    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714033    1.631974   14.609919    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132182    4.077572   14.629418    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534664    4.900624   16.940628    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133806    2.457026   16.939564    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717420    4.903144   16.957789    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283099    2.457880   16.991980    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214412    4.905664    9.986497    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608130    7.367222    9.978695    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704707    4.896740    9.995502    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.123670    7.348950    9.931182    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553548    8.219421   12.356236    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.136424    5.698052   12.321992    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.049548    8.217347   12.340766    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.642356    5.698267   12.277010    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.105778    6.537384   14.652551    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487478    9.033606   14.639457    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539771    6.550912   14.628326    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958286    9.023141   14.611005    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715665   -0.000796   16.942071    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958080    7.372930   16.991508    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851409   -0.000659   16.943949    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127609    7.378753   16.957504    ( 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 16:15:03  -198.825293  -1.34
iter:   2 16:18:46  -196.745853  -1.49  -1.79
iter:   3 16:22:16  -198.317900  -1.85  -1.84
iter:   4 16:25:42  -187.155031  -2.32  -1.80
iter:   5 16:29:10  -186.246160  -2.93  -2.24
iter:   6 16:32:35  -185.989067  -3.12  -2.43
iter:   7 16:36:05  -185.827620c -3.23  -2.52
iter:   8 16:39:32  -185.772144c -3.84  -2.70
iter:   9 16:42:59  -185.763242c -3.77  -2.82
iter:  10 16:46:29  -185.749462c -4.27  -2.90
iter:  11 16:49:56  -185.742433c -4.67  -3.02
iter:  12 16:53:23  -185.739096c -4.74  -3.11
iter:  13 16:56:47  -185.741241c -4.70  -3.20
iter:  14 17:00:16  -185.740847c -4.97  -3.23
iter:  15 17:03:43  -185.736690c -5.28  -3.26
iter:  16 17:07:08  -185.737028c -5.52  -3.42
iter:  17 17:10:37  -185.736189c -5.61  -3.41
iter:  18 17:14:05  -185.735049c -5.70  -3.51
iter:  19 17:17:38  -185.734749c -5.84  -3.61
iter:  20 17:21:11  -185.734939c -5.96  -3.66
iter:  21 17:24:43  -185.734394c -5.92  -3.64
iter:  22 17:28:09  -185.734749c -5.87  -3.78
iter:  23 17:31:36  -185.734238c -6.02  -3.74
iter:  24 17:35:02  -185.734169c -6.47  -3.92
iter:  25 17:38:28  -185.734189c -6.84  -4.01c
iter:  26 17:41:53  -185.734334c -6.68  -4.04c
iter:  27 17:45:19  -185.734289c -6.78  -4.01c
iter:  28 17:48:44  -185.734361c -6.91  -4.14c
iter:  29 17:52:10  -185.734362c -7.14  -4.14c
iter:  30 17:55:38  -185.734387c -7.43c -4.22c

Converged after 30 iterations.

Dipole moment: (-33.543833, -2.243990, 0.001026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -325.611044
Potential:      +46.580100
External:        +0.000000
XC:             +99.737301
Entropy (-ST):   -3.652030
Local:           -4.614729
--------------------------
Free energy:   -187.560402
Extrapolated:  -185.734387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.44888    1.38257
  0   481     -0.44080    1.34756
  0   482     -0.43229    1.30962
  0   483     -0.40610    1.18693

  1   480     -0.38969    1.10674
  1   481     -0.37126    1.01500
  1   482     -0.36257    0.97155
  1   483     -0.35079    0.91283


Fermi level: -0.36826

No gap

Forces in eV/Ang:
  0 Pd    0.04226    0.08997    0.07595
  1 Pd   -0.00330   -0.02934    0.07836
  2 Pd   -0.05348    0.07247    0.02640
  3 Pd   -0.04860    0.04878    0.06616
  4 Pd   -0.03098   -0.06602    0.03966
  5 Pd   -0.00698    0.09414   -0.06591
  6 Pd   -0.02122   -0.11720    0.04836
  7 Pd   -0.01743    0.09454    0.00485
  8 Pd   -0.03377    0.05202    0.00596
  9 Pd   -0.01105   -0.08985    0.04500
 10 Pd   -0.01878    0.01871   -0.00286
 11 Pd   -0.03529   -0.09249   -0.04235
 12 Pd   -0.03254   -0.03658    0.02632
 13 Pd   -0.03985   -0.05301   -0.04990
 14 Pd   -0.01077   -0.05015   -0.04784
 15 Pd    0.00336   -0.03482   -0.07719
 16 Pd    0.02747   -0.10352   -0.04087
 17 Au    0.06850   -0.00892   -0.15920
 18 Pd   -0.03051   -0.07879   -0.05006
 19 Pd    0.01056    0.04575   -0.04409
 20 Pd    0.00216    0.01944    0.03151
 21 Au   -0.05245   -0.02163   -0.05095
 22 Pd   -0.04709    0.02091   -0.01686
 23 Au    0.04014    0.04301   -0.14896
 24 Pd   -0.13969    0.03256    0.05339
 25 Pd   -0.03044    0.09946    0.03508
 26 Au    0.20338    0.03392   -0.00386
 27 Pd   -0.02898   -0.00262    0.12916
 28 Pd    0.01722    0.07091   -0.04869
 29 Au    0.01217    0.04017    0.26489
 30 Pd   -0.03751    0.06569   -0.04403
 31 Pd   -0.04216    0.05622    0.10195
 32 Au   -0.00710    0.04231   -0.18639
 33 Pd    0.03774    0.05085    0.04105
 34 Pd    0.02003    0.06862    0.08728
 35 Pd    0.02486   -0.00031    0.08805
 36 Pd    0.04804   -0.14847    0.02014
 37 Pd    0.05982    0.06171    0.00266
 38 Pd    0.00657   -0.05454    0.01978
 39 Pd   -0.05611    0.00119   -0.06590
 40 Pd    0.06301    0.00476    0.08844
 41 Pd   -0.00962   -0.06523    0.00974
 42 Pd   -0.01350   -0.00692    0.00913
 43 Pd    0.05907   -0.17008    0.00079
 44 Pd   -0.00115   -0.04246   -0.06826
 45 Pd    0.03895   -0.02673   -0.08983
 46 Pd    0.03139   -0.05584    0.03915
 47 Au   -0.00329   -0.06722    0.16264
 48 Pd   -0.02697   -0.09178   -0.15103
 49 Pd   -0.03202    0.04552   -0.05473
 50 Pd    0.04205   -0.13735   -0.10717
 51 Au   -0.01713    0.00586   -0.17067
 52 Pd    0.01982    0.00765   -0.09820
 53 Pd   -0.00409   -0.01976   -0.11108
 54 Au    0.01797    0.03544   -0.16225
 55 Au    0.00219    0.05863    0.09391
 56 Au   -0.19936    0.00820    0.08354
 57 Pd    0.02294    0.09193    0.08928
 58 Pd    0.14451    0.03559    0.11850
 59 Pd    0.03209    0.04215    0.11090
 60 Pd    0.01190    0.02335   -0.09992
 61 Au   -0.02035    0.00969    0.19080
 62 Pd   -0.00172    0.03267   -0.05512
 63 Pd    0.04705    0.04819    0.09879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715275    0.023446   10.021527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122435    2.453946   10.025924    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514217    0.010167   10.012416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946207    2.475297   10.017776    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374629    3.236288   12.332736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934096    0.856413   12.332855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526109    3.245870   12.332120    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119840    0.830219   12.324994    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535119    1.643622   14.628098    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953977    4.070037   14.648878    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374762    1.643176   14.626309    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778215    4.053445   14.639962    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192576    4.897830   16.962646    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776984    2.449462   16.932927    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.381690    4.892818   16.932745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958760    2.450967   16.925710    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534288    4.869583    9.985921    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.987584    7.389683    9.907853    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381209    4.879004    9.975480    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812259    7.391366    9.985976    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.188062    8.239726   12.310739    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.779216    5.721997   12.287583    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384255    8.239913   12.339933    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.939007    5.715225   12.326716    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.352926    6.561040   14.650753    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783098    9.045097   14.628419    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.189436    6.563258   14.655921    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621422    9.069776   14.644277    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388896    0.024389   16.934218    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635509    7.393861   17.073075    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524423    0.024527   16.935602    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783360    7.385453   16.970559    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365154    0.042355    9.905429    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.807877    2.473479   10.014738    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886068    0.037141   10.013613    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285163    2.453122   10.026557    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719631    3.239499   12.325125    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290350    0.829667   12.326849    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215698    3.234558   12.323560    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810544    0.848250   12.336724    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209366    1.631335   14.618452    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634705    4.050505   14.628166    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714386    1.630143   14.607097    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140877    4.054831   14.628815    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533690    4.893374   16.931072    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.140427    2.453860   16.927324    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723550    4.894750   16.963536    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.282649    2.450142   17.017688    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211200    4.893500    9.966716    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.600235    7.371718    9.968842    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709998    4.877815    9.982297    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122108    7.345842    9.900069    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558103    8.224920   12.351255    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138465    5.689894   12.309912    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051175    8.225740   12.325803    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.644040    5.699265   12.281422    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.091317    6.535784   14.665359    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492817    9.048103   14.650792    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556579    6.554712   14.641239    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961974    9.030135   14.620202    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719240    0.001790   16.929067    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.955634    7.374191   17.020415    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849028    0.003034   16.936465    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134159    7.385446   16.970144    ( 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 18:00:45  -189.665154  -1.95
iter:   2 18:04:18  -189.111920  -2.01  -2.05
iter:   3 18:07:51  -190.681898  -2.33  -2.10
iter:   4 18:11:22  -186.056545  -2.87  -1.99
iter:   5 18:14:51  -185.864114  -3.63  -2.61
iter:   6 18:18:20  -185.821257c -3.79  -2.83
iter:   7 18:21:47  -185.809402c -4.28  -2.96
iter:   8 18:25:13  -185.801192c -4.38  -3.06
iter:   9 18:28:41  -185.798244c -4.62  -3.18
iter:  10 18:32:10  -185.797219c -5.07  -3.30
iter:  11 18:35:43  -185.799432c -5.27  -3.39
iter:  12 18:39:18  -185.795542c -5.33  -3.35
iter:  13 18:42:54  -185.795147c -5.48  -3.56
iter:  14 18:46:25  -185.794916c -5.74  -3.67
iter:  15 18:49:57  -185.794648c -6.11  -3.74
iter:  16 18:53:33  -185.794578c -6.16  -3.82
iter:  17 18:57:04  -185.795415c -6.00  -3.91
iter:  18 19:00:35  -185.794215c -6.24  -3.71
iter:  19 19:04:09  -185.794147c -6.68  -4.07c
iter:  20 19:07:39  -185.794155c -6.76  -4.17c
iter:  21 19:11:17  -185.794148c -6.51  -4.25c
iter:  22 19:14:54  -185.794190c -7.06  -4.42c
iter:  23 19:18:31  -185.794217c -7.33  -4.48c
iter:  24 19:22:06  -185.794204c -7.63c -4.41c

Converged after 24 iterations.

Dipole moment: (-34.104911, -4.649548, 0.001833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -328.564154
Potential:      +48.923646
External:        +0.000000
XC:            +100.408880
Entropy (-ST):   -3.650577
Local:           -4.737288
--------------------------
Free energy:   -187.619492
Extrapolated:  -185.794204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45509    1.39163
  0   481     -0.44125    1.33155
  0   482     -0.43429    1.30021
  0   483     -0.40764    1.17467

  1   480     -0.39258    1.10084
  1   481     -0.37621    1.01936
  1   482     -0.36710    0.97382
  1   483     -0.35448    0.91094


Fermi level: -0.37234

No gap

Forces in eV/Ang:
  0 Pd   -0.00339    0.01765    0.01451
  1 Pd    0.00464   -0.01064   -0.02125
  2 Pd    0.02033    0.04126    0.00099
  3 Pd   -0.00186   -0.00317    0.00246
  4 Pd   -0.02757    0.07362   -0.00525
  5 Pd    0.04966   -0.09404   -0.06003
  6 Pd    0.04018    0.06900    0.01456
  7 Pd    0.01817   -0.03044    0.03207
  8 Pd    0.01601   -0.04469   -0.01309
  9 Pd    0.00764    0.03461   -0.07662
 10 Pd   -0.01691   -0.04429   -0.03463
 11 Pd    0.03481    0.09428   -0.06767
 12 Pd    0.01316    0.01160   -0.03202
 13 Pd    0.01411   -0.01710    0.01129
 14 Pd   -0.01269    0.00713   -0.01798
 15 Pd   -0.00112   -0.03054    0.01661
 16 Pd    0.02465    0.01345   -0.02956
 17 Au   -0.00159   -0.01495   -0.06234
 18 Pd   -0.02765   -0.00424   -0.03017
 19 Pd   -0.01199   -0.00626   -0.00821
 20 Pd    0.04185   -0.04818    0.05276
 21 Au    0.03099    0.00886    0.02248
 22 Pd   -0.03650   -0.07067   -0.04362
 23 Au    0.00418    0.01900   -0.09526
 24 Pd    0.05372    0.00612    0.01085
 25 Pd    0.02859   -0.05811    0.00591
 26 Au    0.00646    0.00972    0.04222
 27 Pd    0.02987   -0.09868    0.02914
 28 Pd   -0.02308   -0.00306    0.02194
 29 Au   -0.00043   -0.00123    0.12570
 30 Pd    0.00217   -0.00182    0.01927
 31 Pd    0.01665    0.00094    0.00952
 32 Au    0.00428   -0.00672   -0.08313
 33 Pd   -0.00716    0.00609   -0.00488
 34 Pd   -0.01783   -0.02885    0.04792
 35 Pd    0.02008    0.02102    0.00647
 36 Pd   -0.02781    0.07324    0.02231
 37 Pd   -0.00957   -0.02283    0.04488
 38 Pd    0.01050    0.09429    0.02022
 39 Pd   -0.06583   -0.08423   -0.06537
 40 Pd    0.06914    0.01594    0.07722
 41 Pd    0.00380    0.00275    0.06105
 42 Pd   -0.07177    0.02072    0.09664
 43 Pd   -0.04823    0.08077   -0.03190
 44 Pd    0.00749    0.00790   -0.01321
 45 Pd   -0.02634   -0.01931    0.00418
 46 Pd   -0.01938   -0.01259   -0.00147
 47 Au    0.00933   -0.01757    0.08120
 48 Pd    0.01849    0.00101   -0.03383
 49 Pd    0.03015    0.01182    0.01330
 50 Pd   -0.01200   -0.02720   -0.02596
 51 Au    0.00510    0.01713   -0.05576
 52 Pd   -0.02702   -0.05874   -0.11487
 53 Pd   -0.04179    0.06990   -0.02207
 54 Au    0.02036   -0.00925   -0.07768
 55 Au   -0.00621    0.02364   -0.01573
 56 Au   -0.00842    0.04164    0.02239
 57 Pd   -0.05749   -0.07836   -0.04771
 58 Pd   -0.04410    0.01877    0.02278
 59 Pd   -0.00488   -0.01638    0.08439
 60 Pd   -0.03121    0.02102   -0.00865
 61 Au    0.00393    0.00372    0.13955
 62 Pd    0.04391    0.01971    0.03464
 63 Pd   -0.01912    0.00286    0.04282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716320    0.028048   10.025460    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122935    2.452151   10.026391    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514103    0.016251   10.013613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944538    2.476729   10.020089    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371076    3.240771   12.333690    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937906    0.850134   12.326267    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529235    3.249476   12.335261    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121374    0.829246   12.328846    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535966    1.640132   14.626549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954348    4.070784   14.642435    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372539    1.639128   14.622266    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780322    4.059526   14.632485    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192244    4.897541   16.960381    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776788    2.446354   16.932341    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380403    4.891570   16.929129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958711    2.446847   16.924837    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537054    4.866879    9.981405    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.990092    7.388868    9.893862    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377993    4.875364    9.970206    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812019    7.392492    9.983636    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.191096    8.237518   12.316481    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.780679    5.721939   12.287549    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379984    8.235391   12.336272    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.939135    5.716998   12.314698    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354868    6.562656   14.653686    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784890    9.042531   14.629374    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.192326    6.565387   14.661405    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623414    9.062473   14.650099    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387377    0.026548   16.934831    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635772    7.395544   17.097072    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523212    0.026732   16.936088    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783717    7.387208   16.974346    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.364853    0.044557    9.888673    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808386    2.475821   10.015694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.885646    0.037221   10.020825    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287775    2.455094   10.030119    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.718448    3.242681   12.328228    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290736    0.828891   12.332096    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216951    3.241309   12.326359    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803440    0.840969   12.329777    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217395    1.632727   14.627266    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634991    4.047349   14.634427    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707279    1.631771   14.615985    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137881    4.058231   14.625248    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534139    4.892368   16.927515    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139345    2.451200   16.925017    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723160    4.891444   16.964729    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283522    2.446773   17.032428    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212476    4.890928    9.958863    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.601117    7.373720    9.967686    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709870    4.870704    9.976824    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122399    7.346384    9.886168    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556563    8.220646   12.339326    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134925    5.694596   12.305330    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053550    8.227156   12.315343    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.643963    5.700974   12.279587    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.088984    6.539392   14.670769    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488322    9.043446   14.648233    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555334    6.557376   14.646057    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962193    9.030168   14.630243    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717056    0.004480   16.925335    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.955542    7.374853   17.041875    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852778    0.005813   16.938408    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133649    7.387262   16.977333    ( 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 19:26:56  -186.059091  -2.89
iter:   2 19:30:16  -186.725649  -3.06  -2.62
iter:   3 19:33:38  -186.071790  -3.28  -2.36
iter:   4 19:37:00  -185.826933  -4.15  -2.62
iter:   5 19:40:22  -185.824430c -4.87  -3.29
iter:   6 19:43:47  -185.822631c -5.07  -3.36
iter:   7 19:47:11  -185.820995c -5.26  -3.46
iter:   8 19:50:39  -185.820719c -5.42  -3.61
iter:   9 19:54:09  -185.820589c -5.89  -3.71
iter:  10 19:57:31  -185.822387c -5.82  -3.79
iter:  11 20:00:52  -185.820592c -5.90  -3.58
iter:  12 20:04:12  -185.820316c -6.25  -3.86
iter:  13 20:07:34  -185.820211c -6.51  -4.07c
iter:  14 20:10:55  -185.820149c -6.94  -4.09c
iter:  15 20:14:16  -185.820116c -7.09  -4.18c
iter:  16 20:17:40  -185.820159c -6.94  -4.24c
iter:  17 20:21:03  -185.820048c -6.97  -4.14c
iter:  18 20:24:28  -185.820011c -7.12  -4.30c
iter:  19 20:27:53  -185.819994c -7.46c -4.46c

Converged after 19 iterations.

Dipole moment: (-35.239913, -6.480398, 0.000738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -331.995500
Potential:      +51.789332
External:        +0.000000
XC:            +100.939094
Entropy (-ST):   -3.645972
Local:           -4.729934
--------------------------
Free energy:   -187.642980
Extrapolated:  -185.819994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45651    1.38689
  0   481     -0.44361    1.33072
  0   482     -0.43706    1.30127
  0   483     -0.40944    1.17112

  1   480     -0.39357    1.09317
  1   481     -0.37853    1.01823
  1   482     -0.36966    0.97394
  1   483     -0.35688    0.91024


Fermi level: -0.37488

No gap

Forces in eV/Ang:
  0 Pd   -0.01440   -0.01080    0.00708
  1 Pd    0.00729    0.00539   -0.01310
  2 Pd    0.02267   -0.00525   -0.00166
  3 Pd    0.01341   -0.01623   -0.01608
  4 Pd    0.01477    0.03266   -0.01651
  5 Pd    0.03293   -0.07292   -0.03081
  6 Pd    0.00344    0.05074   -0.00047
  7 Pd    0.00268   -0.02579    0.04842
  8 Pd    0.00856   -0.03099   -0.02723
  9 Pd    0.00276    0.05176   -0.05306
 10 Pd    0.02941   -0.01917   -0.03769
 11 Pd    0.02134    0.04323   -0.01974
 12 Pd    0.01084    0.00348   -0.01354
 13 Pd    0.01253    0.01528   -0.00555
 14 Pd   -0.00751    0.00522   -0.01738
 15 Pd   -0.00024    0.00004    0.00973
 16 Pd   -0.01434    0.03226   -0.03435
 17 Au   -0.00729    0.00436   -0.04699
 18 Pd    0.01308    0.01350   -0.03591
 19 Pd    0.00482   -0.00733    0.00852
 20 Pd    0.01446   -0.04750    0.01183
 21 Au    0.02772    0.03336   -0.01380
 22 Pd   -0.02135   -0.05360   -0.01978
 23 Au   -0.01311    0.05020   -0.01140
 24 Pd    0.00364    0.01523    0.00601
 25 Pd    0.00796   -0.05184   -0.00880
 26 Au    0.01476    0.00036    0.04529
 27 Pd    0.03364   -0.08799    0.01284
 28 Pd   -0.00673   -0.01829    0.02386
 29 Au   -0.00322   -0.01806    0.07130
 30 Pd    0.00377   -0.02165    0.03050
 31 Pd    0.01337   -0.01017    0.01152
 32 Au    0.00654   -0.00957   -0.06815
 33 Pd   -0.00257   -0.00555    0.00259
 34 Pd   -0.00925   -0.02077    0.01780
 35 Pd   -0.00525    0.00206    0.00268
 36 Pd   -0.00936    0.05916    0.02017
 37 Pd   -0.03577   -0.02481    0.05949
 38 Pd   -0.01530    0.02101    0.01264
 39 Pd   -0.00407   -0.00238   -0.00929
 40 Pd   -0.02560   -0.00160    0.00654
 41 Pd    0.00161    0.04179    0.05639
 42 Pd   -0.01527    0.01629    0.04278
 43 Pd   -0.02983    0.07987   -0.02099
 44 Pd    0.00894    0.00658   -0.01032
 45 Pd   -0.01471    0.00827    0.01703
 46 Pd   -0.02061    0.00135    0.00704
 47 Au   -0.00494    0.03259    0.07832
 48 Pd    0.00900    0.02741   -0.01147
 49 Pd    0.01579    0.00492    0.00194
 50 Pd   -0.00360    0.01908   -0.01099
 51 Au    0.00414   -0.00618   -0.03495
 52 Pd   -0.00473   -0.05339   -0.04679
 53 Pd   -0.02448    0.06839   -0.02151
 54 Au    0.00728   -0.04296   -0.04782
 55 Au    0.00222    0.02396   -0.01037
 56 Au   -0.00716    0.02890    0.00906
 57 Pd   -0.00792   -0.04738   -0.04531
 58 Pd   -0.00580    0.02624   -0.00890
 59 Pd   -0.03670   -0.07841    0.01534
 60 Pd   -0.00718   -0.01072    0.03466
 61 Au    0.00695   -0.01636    0.06510
 62 Pd    0.00236   -0.00998    0.03668
 63 Pd   -0.01628   -0.00265    0.02797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.720498    0.046458   10.041195    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124932    2.444971   10.028259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513643    0.040588   10.018402    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937862    2.482460   10.029344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356862    3.258703   12.337505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953144    0.825020   12.299918    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541739    3.263901   12.347827    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127511    0.825350   12.344253    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539354    1.626168   14.620353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955832    4.073772   14.616667    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363647    1.622933   14.606093    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788753    4.083854   14.602579    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190918    4.896383   16.951321    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776001    2.433921   16.929998    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375253    4.886577   16.914666    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958514    2.430365   16.921346    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548120    4.856065    9.963341    ( 0.0000,  0.0000,  0.0000)
  17 Au     8.000124    7.385610    9.837897    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365126    4.860805    9.949109    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811058    7.396995    9.974278    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.203229    8.228685   12.339448    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.786529    5.721707   12.287413    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362900    8.217304   12.321625    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.939647    5.724086   12.266626    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362634    6.569117   14.665419    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792058    9.032268   14.633195    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.203887    6.573902   14.683338    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631382    9.033262   14.673387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381301    0.035181   16.937286    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636823    7.402273   17.193059    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518368    0.035552   16.938034    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785142    7.394229   16.989497    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363652    0.053369    9.821647    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810423    2.485187   10.019520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883958    0.037542   10.049674    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298222    2.462981   10.044366    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713718    3.255409   12.340641    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292282    0.825788   12.353084    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221965    3.268316   12.337554    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775025    0.811845   12.301989    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.249508    1.638297   14.662519    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636134    4.034727   14.659472    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.678851    1.638285   14.651533    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125895    4.071830   14.610982    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535935    4.888342   16.913288    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135016    2.440562   16.915791    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721602    4.878218   16.969498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.287014    2.433296   17.091389    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217581    4.880640    9.927451    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.604644    7.381725    9.963059    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709355    4.842260    9.954933    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.123563    7.348553    9.830563    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550403    8.203551   12.291610    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120763    5.713403   12.287002    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.063050    8.232824   12.273506    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.643658    5.707808   12.272250    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.079655    6.553821   14.692407    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470343    9.024821   14.637997    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550355    6.568030   14.665328    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963073    9.030301   14.670408    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708323    0.015242   16.910408    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.955174    7.377503   17.127716    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867776    0.016930   16.946182    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131609    7.394528   17.006090    ( 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 20:32:50  -188.715571  -1.68
iter:   2 20:36:10  -186.905907  -2.07  -2.07
iter:   3 20:39:30  -186.749214  -2.85  -2.37
iter:   4 20:42:49  -185.935436  -3.26  -2.28
iter:   5 20:46:09  -185.795775  -3.78  -2.58
iter:   6 20:49:28  -185.768506c -3.72  -2.77
iter:   7 20:52:47  -185.755241c -4.19  -2.88
iter:   8 20:56:10  -185.750260c -4.23  -3.00
iter:   9 20:59:27  -185.749489c -4.68  -3.11
iter:  10 21:02:43  -185.754722c -4.72  -3.19
iter:  11 21:06:04  -185.769103c -4.71  -3.17
iter:  12 21:09:24  -185.745315c -4.85  -3.05
iter:  13 21:12:41  -185.745006c -5.19  -3.47
iter:  14 21:16:00  -185.744385c -5.56  -3.53
iter:  15 21:19:32  -185.744298c -5.85  -3.63
iter:  16 21:23:04  -185.743975c -5.94  -3.68
iter:  17 21:26:39  -185.747431c -5.56  -3.74
iter:  18 21:30:11  -185.743520c -5.75  -3.46
iter:  19 21:33:41  -185.743339c -6.35  -3.91
iter:  20 21:37:09  -185.743243c -6.49  -4.00
iter:  21 21:40:36  -185.743280c -6.60  -4.06c
iter:  22 21:44:00  -185.743222c -6.58  -4.14c
iter:  23 21:47:14  -185.743332c -6.75  -4.17c
iter:  24 21:50:37  -185.743253c -7.14  -4.10c
iter:  25 21:54:03  -185.743276c -7.30  -4.27c
iter:  26 21:57:21  -185.743319c -7.31  -4.33c
iter:  27 22:00:42  -185.743415c -7.22  -4.40c
iter:  28 22:04:03  -185.743409c -7.61c -4.49c

Converged after 28 iterations.

Dipole moment: (-39.816962, -13.800905, -0.003281) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -338.990122
Potential:      +57.374123
External:        +0.000000
XC:            +102.471388
Entropy (-ST):   -3.625859
Local:           -4.785868
--------------------------
Free energy:   -187.556338
Extrapolated:  -185.743409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45511    1.34788
  0   481     -0.44932    1.32220
  0   482     -0.44384    1.29743
  0   483     -0.41472    1.15973

  1   480     -0.39537    1.06423
  1   481     -0.38690    1.02200
  1   482     -0.37741    0.97454
  1   483     -0.36440    0.90975


Fermi level: -0.38250

No gap

Forces in eV/Ang:
  0 Pd   -0.05271   -0.11182    0.00455
  1 Pd    0.02699    0.08302    0.07018
  2 Pd    0.03872   -0.16038   -0.00008
  3 Pd    0.06601   -0.06993   -0.05845
  4 Pd    0.13994   -0.12503   -0.08162
  5 Pd   -0.07490    0.05770    0.09820
  6 Pd   -0.12922   -0.05505   -0.09898
  7 Pd   -0.05369    0.01640    0.05540
  8 Pd   -0.02718    0.02796   -0.03842
  9 Pd   -0.01035    0.07712    0.08798
 10 Pd    0.15266    0.07611   -0.02491
 11 Pd   -0.04513   -0.14600    0.19063
 12 Pd    0.00981   -0.02227    0.05264
 13 Pd    0.01514    0.11955   -0.08648
 14 Pd    0.00100    0.00368   -0.03470
 15 Pd   -0.01245    0.09622   -0.06531
 16 Pd   -0.14677    0.09862   -0.04206
 17 Au   -0.04208    0.03687   -0.00546
 18 Pd    0.13834    0.09249   -0.01324
 19 Pd    0.04881   -0.02099    0.07327
 20 Pd   -0.07182   -0.01335   -0.11705
 21 Au   -0.00956    0.12225   -0.15533
 22 Pd    0.05863    0.04396    0.08012
 23 Au   -0.05979    0.11324    0.23786
 24 Pd   -0.12484    0.02619   -0.03227
 25 Pd   -0.08203    0.01800   -0.02761
 26 Au    0.02096   -0.06403    0.03549
 27 Pd    0.00986    0.03470   -0.07705
 28 Pd    0.04147   -0.10074    0.02880
 29 Au   -0.00557   -0.04941   -0.12084
 30 Pd    0.01875   -0.10483    0.04908
 31 Pd   -0.00153   -0.01100    0.01414
 32 Au    0.00845   -0.02313   -0.00939
 33 Pd   -0.02158   -0.04473    0.03980
 34 Pd    0.03067    0.00232   -0.14952
 35 Pd   -0.07942   -0.05924    0.03546
 36 Pd    0.05700   -0.04094    0.00679
 37 Pd   -0.09687   -0.00725    0.07834
 38 Pd   -0.07042   -0.25366   -0.03189
 39 Pd    0.22122    0.30188    0.17156
 40 Pd   -0.35112   -0.05860   -0.20631
 41 Pd    0.00376    0.19841    0.00038
 42 Pd    0.23775   -0.01231   -0.15350
 43 Pd    0.04359    0.01981    0.04787
 44 Pd    0.00799   -0.00254   -0.00321
 45 Pd    0.01452    0.09436    0.02025
 46 Pd   -0.01379    0.06175    0.02132
 47 Au   -0.03816    0.17088    0.05493
 48 Pd   -0.01883    0.11533    0.10640
 49 Pd   -0.01417   -0.01751   -0.03384
 50 Pd    0.03488    0.18641    0.04738
 51 Au    0.00101   -0.07971   -0.00486
 52 Pd    0.05962   -0.01478    0.22392
 53 Pd    0.06225    0.01691   -0.00955
 54 Au   -0.06855   -0.18975    0.07602
 55 Au    0.02764    0.02605    0.01477
 56 Au    0.00381   -0.06787   -0.03829
 57 Pd    0.17119    0.09837   -0.01484
 58 Pd    0.09456    0.01866   -0.14229
 59 Pd   -0.10138   -0.23132   -0.24563
 60 Pd    0.08016   -0.12354    0.20805
 61 Au    0.01403   -0.04869   -0.15190
 62 Pd   -0.13518   -0.13320    0.07048
 63 Pd   -0.01096   -0.00061   -0.01720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717111    0.031534   10.028439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123313    2.450791   10.026745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514016    0.020859   10.014520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943274    2.477814   10.021841    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368385    3.244166   12.334412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940791    0.845379   12.321279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531602    3.252207   12.337640    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122536    0.828508   12.331763    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536607    1.637488   14.625376    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954629    4.071350   14.637556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370855    1.636061   14.619204    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781918    4.064132   14.626823    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191993    4.897321   16.958665    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776639    2.444000   16.931897    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379428    4.890624   16.926391    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958674    2.443726   16.924176    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539150    4.864832    9.977985    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.991991    7.388251    9.883266    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375556    4.872608    9.966212    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811837    7.393344    9.981864    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193393    8.235845   12.320829    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.781786    5.721895   12.287524    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376749    8.231967   12.333498    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.939232    5.718340   12.305596    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.356338    6.563879   14.655907    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786247    9.040588   14.630098    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.194515    6.566999   14.665558    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624923    9.056942   14.654508    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386226    0.028182   16.935296    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635971    7.396818   17.115245    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522295    0.028402   16.936456    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783987    7.388538   16.977215    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.364626    0.046226    9.875982    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808772    2.477594   10.016419    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.885327    0.037282   10.026287    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289753    2.456587   10.032816    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.717552    3.245091   12.330578    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291029    0.828304   12.336070    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217900    3.246423   12.328479    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798060    0.835455   12.324516    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223475    1.633782   14.633940    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635208    4.044959   14.639169    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701896    1.633005   14.622715    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.135612    4.060806   14.622547    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534479    4.891606   16.924822    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138525    2.449186   16.923271    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.722865    4.888940   16.965632    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284183    2.444221   17.043591    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213443    4.888980    9.952916    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.601784    7.375236    9.966810    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709772    4.865319    9.972680    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122619    7.346795    9.875640    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555397    8.217409   12.330292    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132244    5.698157   12.301860    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.055349    8.228229   12.307422    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.643906    5.702268   12.278198    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.087218    6.542124   14.674866    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484918    9.039920   14.646295    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.554391    6.559393   14.649706    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962360    9.030193   14.637848    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715403    0.006518   16.922509    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.955472    7.375355   17.058128    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855617    0.007918   16.939880    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133263    7.388638   16.982778    ( 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 22:08:54  -187.627483  -1.89
iter:   2 22:12:14  -186.595176  -2.26  -2.17
iter:   3 22:15:36  -185.913886  -3.08  -2.44
iter:   4 22:18:59  -186.084329  -3.52  -2.71
iter:   5 22:22:21  -185.855384c -3.87  -2.54
iter:   6 22:25:44  -185.838928c -4.14  -2.86
iter:   7 22:29:07  -185.832254c -4.27  -2.99
iter:   8 22:32:32  -185.831301c -4.52  -3.12
iter:   9 22:35:57  -185.830581c -4.86  -3.21
iter:  10 22:39:22  -185.840362c -4.92  -3.29
iter:  11 22:42:46  -185.834572c -5.00  -3.17
iter:  12 22:46:10  -185.828847c -5.25  -3.27
iter:  13 22:49:34  -185.828451c -5.39  -3.50
iter:  14 22:52:58  -185.828079c -5.77  -3.56
iter:  15 22:56:21  -185.827989c -5.94  -3.64
iter:  16 22:59:45  -185.828582c -5.76  -3.71
iter:  17 23:03:10  -185.829001c -5.79  -3.68
iter:  18 23:06:40  -185.827670c -5.89  -3.65
iter:  19 23:09:59  -185.827625c -6.46  -4.00
iter:  20 23:13:18  -185.827580c -6.62  -4.07c
iter:  21 23:16:38  -185.827546c -6.80  -4.15c
iter:  22 23:20:00  -185.827564c -6.81  -4.20c
iter:  23 23:23:22  -185.827577c -6.98  -4.22c
iter:  24 23:26:43  -185.827477c -7.21  -4.19c
iter:  25 23:30:04  -185.827484c -7.30  -4.34c
iter:  26 23:33:25  -185.827420c -7.22  -4.39c
iter:  27 23:36:45  -185.827375c -7.43c -4.49c

Converged after 27 iterations.

Dipole moment: (-36.103468, -7.872114, -0.000223) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -334.142782
Potential:      +53.552956
External:        +0.000000
XC:            +101.311879
Entropy (-ST):   -3.642232
Local:           -4.728312
--------------------------
Free energy:   -187.648491
Extrapolated:  -185.827375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45705    1.38089
  0   481     -0.44540    1.33003
  0   482     -0.43912    1.30178
  0   483     -0.41079    1.16819

  1   480     -0.39431    1.08722
  1   481     -0.38050    1.01839
  1   482     -0.37164    0.97409
  1   483     -0.35869    0.90957


Fermi level: -0.37682

No gap

Forces in eV/Ang:
  0 Pd   -0.02028   -0.03708    0.00384
  1 Pd    0.00811    0.01952   -0.00126
  2 Pd    0.02253   -0.04674   -0.00104
  3 Pd    0.02491   -0.03071   -0.02937
  4 Pd    0.04288   -0.00509   -0.02269
  5 Pd    0.00808   -0.03827    0.00969
  6 Pd   -0.02666    0.02415   -0.01661
  7 Pd   -0.01242   -0.01666    0.04340
  8 Pd    0.00100   -0.00955   -0.03009
  9 Pd   -0.00278    0.05464   -0.01885
 10 Pd    0.05599    0.01015   -0.02874
 11 Pd    0.00230   -0.00445    0.02745
 12 Pd    0.01155   -0.00059    0.00010
 13 Pd    0.01027    0.04238   -0.02006
 14 Pd   -0.00635    0.00781   -0.01471
 15 Pd   -0.00222    0.02531    0.00150
 16 Pd   -0.04473    0.04913   -0.02739
 17 Au   -0.01379    0.01279   -0.02910
 18 Pd    0.04384    0.03620   -0.02494
 19 Pd    0.01427   -0.00768    0.02653
 20 Pd   -0.01219   -0.03550   -0.01918
 21 Au    0.02049    0.04915   -0.03654
 22 Pd    0.00115   -0.02678    0.00750
 23 Au   -0.02374    0.06454    0.05063
 24 Pd   -0.02870    0.01394   -0.00767
 25 Pd   -0.01220   -0.03541   -0.02033
 26 Au    0.01495   -0.00931    0.03951
 27 Pd    0.02619   -0.05580   -0.01976
 28 Pd    0.00166   -0.03289    0.02140
 29 Au   -0.00478   -0.02791    0.02293
 30 Pd    0.01281   -0.03840    0.03336
 31 Pd    0.01053   -0.01747    0.00254
 32 Au    0.00724   -0.01442   -0.04608
 33 Pd   -0.00479   -0.01606    0.00890
 34 Pd   -0.00146   -0.01785   -0.01190
 35 Pd   -0.02216   -0.01103    0.00281
 36 Pd    0.00794    0.03446    0.01510
 37 Pd   -0.04627   -0.02155    0.05409
 38 Pd   -0.03106   -0.04420    0.00240
 39 Pd    0.05082    0.06697    0.04117
 40 Pd   -0.09874   -0.01432   -0.05241
 41 Pd    0.00198    0.07116    0.03238
 42 Pd    0.04081    0.00903   -0.01269
 43 Pd   -0.00548    0.06140   -0.00775
 44 Pd    0.00990    0.00801   -0.00566
 45 Pd   -0.00465    0.03139    0.02257
 46 Pd   -0.01845    0.01872    0.00691
 47 Au   -0.01287    0.06276    0.06601
 48 Pd    0.00273    0.04748    0.02005
 49 Pd    0.00688   -0.00200    0.00120
 50 Pd    0.00106    0.06043    0.00961
 51 Au    0.00367   -0.01983   -0.01757
 52 Pd    0.01111   -0.03801    0.02818
 53 Pd   -0.00108    0.05090   -0.00466
 54 Au   -0.00471   -0.06735   -0.01529
 55 Au    0.00730    0.02106   -0.00318
 56 Au   -0.00380    0.01305   -0.00516
 57 Pd    0.03438   -0.01228   -0.03789
 58 Pd    0.02056    0.01737   -0.04357
 59 Pd   -0.04936   -0.11082   -0.05501
 60 Pd    0.01106   -0.03527    0.06519
 61 Au    0.00782   -0.02949    0.00598
 62 Pd   -0.02957   -0.03686    0.03176
 63 Pd   -0.01279   -0.01040    0.00286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715440    0.029243   10.029713    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124161    2.452075   10.026555    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516307    0.018242   10.014623    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945174    2.475234   10.019667    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371320    3.245359   12.332446    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942917    0.839843   12.319978    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530158    3.255568   12.336852    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121786    0.826786   12.336667    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536914    1.635719   14.622301    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954517    4.076726   14.633971    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375380    1.635872   14.615584    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782883    4.065779   14.627119    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193222    4.897357   16.957944    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777720    2.447034   16.930045    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378405    4.891213   16.924220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958463    2.444945   16.924263    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535949    4.869038    9.974370    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.991131    7.388912    9.877838    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378571    4.875294    9.962753    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812858    7.392764    9.983769    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193510    8.231301   12.320793    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.784186    5.726512   12.284485    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375478    8.227599   12.332802    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937492    5.725127   12.306469    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354254    6.565550   14.655868    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785735    9.036368   14.628660    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.197567    6.566647   14.670306    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627975    9.048941   14.654430    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385835    0.025555   16.937550    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635605    7.394481   17.122606    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523284    0.025266   16.939763    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785137    7.387347   16.978418    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365377    0.044955    9.868221    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808385    2.476634   10.017370    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884802    0.035271   10.027153    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288464    2.456172   10.033849    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.717816    3.249301   12.332723    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286937    0.826113   12.342295    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215395    3.244698   12.329400    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800439    0.839186   12.325945    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216832    1.632963   14.631970    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635425    4.051158   14.643934    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703500    1.634379   14.624379    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.134146    4.067548   14.620952    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535598    4.892289   16.923469    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137608    2.451332   16.924846    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720822    4.889930   16.966485    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283244    2.449007   17.052996    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214026    4.892733    9.952765    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.603084    7.375713    9.966948    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709822    4.869160    9.972086    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122974    7.345542    9.871383    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555769    8.212276   12.328882    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130912    5.704715   12.300023    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.055621    8.221999   12.302654    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.644399    5.705337   12.278192    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.085142    6.544577   14.675576    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486582    9.037191   14.642094    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556047    6.561766   14.647193    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957923    9.019848   14.636000    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715597    0.004042   16.927555    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.956158    7.372823   17.063872    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854155    0.005324   16.943392    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131870    7.388092   16.984926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:41:32  -186.201869  -3.03
iter:   2 23:44:51  -187.138773  -2.86  -2.55
iter:   3 23:48:16  -186.228182  -3.16  -2.28
iter:   4 23:51:39  -185.848100  -4.03  -2.52
iter:   5 23:55:01  -185.842337c -4.96  -3.23
iter:   6 23:58:23  -185.840647c -5.23  -3.40
iter:   7 00:01:44  -185.839341c -5.34  -3.50
iter:   8 00:05:05  -185.838921c -5.33  -3.61
iter:   9 00:08:27  -185.838986c -5.96  -3.79
iter:  10 00:11:53  -185.838633c -6.29  -3.77
iter:  11 00:15:10  -185.838349c -6.24  -3.88
iter:  12 00:18:32  -185.838305c -6.32  -4.05c
iter:  13 00:21:58  -185.838221c -6.84  -4.15c
iter:  14 00:25:20  -185.838255c -6.99  -4.23c
iter:  15 00:28:42  -185.838229c -6.84  -4.31c
iter:  16 00:32:03  -185.838177c -6.96  -4.20c
iter:  17 00:35:26  -185.838073c -7.29  -4.28c
iter:  18 00:38:49  -185.838063c -7.63c -4.66c

Converged after 18 iterations.

Dipole moment: (-35.453196, -7.417036, -0.000731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -334.880673
Potential:      +54.103205
External:        +0.000000
XC:            +101.494363
Entropy (-ST):   -3.640701
Local:           -4.734607
--------------------------
Free energy:   -187.658414
Extrapolated:  -185.838063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45690    1.37744
  0   481     -0.44682    1.33339
  0   482     -0.44096    1.30713
  0   483     -0.41188    1.17028

  1   480     -0.39501    1.08738
  1   481     -0.38146    1.01986
  1   482     -0.37217    0.97343
  1   483     -0.35914    0.90853


Fermi level: -0.37749

No gap

Forces in eV/Ang:
  0 Pd   -0.00808   -0.01201    0.02249
  1 Pd    0.00559    0.00622    0.02454
  2 Pd    0.00604   -0.02032    0.00957
  3 Pd    0.01010   -0.00122   -0.00442
  4 Pd   -0.00860    0.02823   -0.03350
  5 Pd    0.00747   -0.01692    0.00185
  6 Pd    0.00659    0.01348   -0.03672
  7 Pd   -0.01294   -0.00630    0.00473
  8 Pd    0.02011   -0.00834    0.00319
  9 Pd   -0.00043    0.00802   -0.02017
 10 Pd   -0.00633   -0.00317   -0.00138
 11 Pd   -0.00263    0.02250    0.00493
 12 Pd   -0.00386    0.00573    0.02619
 13 Pd    0.00288    0.01419   -0.01664
 14 Pd   -0.00083    0.00472   -0.00974
 15 Pd   -0.00381    0.00468   -0.03422
 16 Pd   -0.00462    0.02060   -0.01420
 17 Au   -0.00791   -0.00028   -0.03383
 18 Pd    0.00846    0.02253   -0.00754
 19 Pd    0.00278    0.00374   -0.00623
 20 Pd   -0.00331   -0.00517   -0.00436
 21 Au   -0.00151    0.00025    0.00066
 22 Pd    0.00528    0.00710   -0.00620
 23 Au    0.00669   -0.01235   -0.01185
 24 Pd    0.01948   -0.00272    0.00474
 25 Pd   -0.01512   -0.01194    0.01532
 26 Au   -0.02091   -0.01266    0.01588
 27 Pd    0.01905   -0.00636   -0.00408
 28 Pd    0.00093   -0.01918    0.00121
 29 Au    0.00114   -0.01355    0.02854
 30 Pd    0.00855   -0.02025    0.00331
 31 Pd    0.00194   -0.00732    0.01365
 32 Au    0.01616   -0.01492   -0.02759
 33 Pd   -0.00560   -0.00606   -0.00398
 34 Pd   -0.00283   -0.01540   -0.01350
 35 Pd   -0.00520   -0.00395    0.02489
 36 Pd   -0.01197    0.01273    0.00550
 37 Pd   -0.00699   -0.00874    0.03607
 38 Pd    0.01131    0.00755    0.00293
 39 Pd    0.01084   -0.00307   -0.00318
 40 Pd   -0.01495   -0.00975    0.01525
 41 Pd   -0.00131    0.01818    0.01028
 42 Pd   -0.00195   -0.00642    0.02863
 43 Pd    0.00141    0.03483    0.00711
 44 Pd   -0.00261    0.00493   -0.00683
 45 Pd   -0.00119    0.00963   -0.00551
 46 Pd    0.00271    0.02447    0.01645
 47 Au   -0.00833    0.00129    0.02222
 48 Pd    0.01142    0.02087    0.01135
 49 Pd    0.00896   -0.00070   -0.02802
 50 Pd   -0.00775    0.03069    0.00163
 51 Au    0.00406   -0.00071   -0.03819
 52 Pd   -0.01474    0.00079   -0.01219
 53 Pd    0.00527    0.02036   -0.01543
 54 Au    0.01007    0.00345   -0.01372
 55 Au   -0.01013   -0.02731    0.00312
 56 Au    0.02357    0.00717    0.01314
 57 Pd    0.00870   -0.00927   -0.01290
 58 Pd   -0.02266    0.00281   -0.00066
 59 Pd   -0.01329   -0.02488    0.00463
 60 Pd   -0.00671   -0.01383    0.02662
 61 Au    0.00192   -0.01021    0.01043
 62 Pd   -0.00791   -0.01729    0.01477
 63 Pd   -0.00734   -0.00688    0.00609

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.003    70.002   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    400.344   400.344   1.1% |
Hamiltonian:                                44.992     0.185   0.0% |
 Atomic:                                     7.514     5.196   0.0% |
  XC Correction:                             2.318     2.318   0.0% |
 Calculate atomic Hamiltonians:             28.802    28.802   0.1% |
 Communicate:                                0.034     0.034   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.111     0.111   0.0% |
 XC 3D grid:                                 8.344     8.344   0.0% |
LCAO initialization:                       299.700     0.401   0.0% |
 LCAO eigensolver:                          11.617     0.002   0.0% |
  Calculate projections:                     0.184     0.184   0.0% |
  DenseAtomicCorrection:                     0.167     0.167   0.0% |
  Distribute overlap matrix:                 0.281     0.281   0.0% |
  Orbital Layouts:                           1.829     1.829   0.0% |
  Potential matrix:                          9.033     9.033   0.0% |
  Sum over cells:                            0.121     0.121   0.0% |
 LCAO to grid:                             284.819   284.819   0.8% |
 Set positions (LCAO WFS):                   2.863     0.744   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.485     1.485   0.0% |
  ST tci:                                    0.516     0.516   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.683     0.683   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               36980.411   991.236   2.6% ||
 Davidson:                               32502.826  6933.887  18.3% |------|
  Apply H:                                2250.234  2206.082   5.8% |-|
   HMM T:                                   44.152    44.152   0.1% |
  Subspace diag:                          5019.545     0.057   0.0% |
   calc_h_matrix:                         3297.137   997.609   2.6% ||
    Apply H:                              2299.528  2253.070   5.9% |-|
     HMM T:                                 46.458    46.458   0.1% |
   diagonalize:                             96.384    96.384   0.3% |
   rotate_psi:                            1625.967  1625.967   4.3% |-|
  calc. matrices:                        10997.468  6520.135  17.2% |------|
   Apply H:                               4477.333  4389.666  11.6% |----|
    HMM T:                                  87.666    87.666   0.2% |
  diagonalize:                            3848.517  3848.517  10.1% |---|
  rotate_psi:                             3453.175  3453.175   9.1% |---|
 Density:                                 2245.338     0.013   0.0% |
  Atomic density matrices:                   5.085     5.085   0.0% |
  Mix:                                     888.158   888.158   2.3% ||
  Multipole moments:                         0.279     0.279   0.0% |
  Pseudo density:                         1351.804  1351.793   3.6% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             1124.453     4.912   0.0% |
  Atomic:                                  168.573   107.366   0.3% |
   XC Correction:                           61.207    61.207   0.2% |
  Calculate atomic Hamiltonians:           729.041   729.041   1.9% ||
  Communicate:                               1.272     1.272   0.0% |
  Poisson:                                   2.954     2.954   0.0% |
  XC 3D grid:                              217.701   217.701   0.6% |
 Orthonormalize:                           116.557     0.004   0.0% |
  calc_s_matrix:                            19.220    19.220   0.1% |
  inverse-cholesky:                          1.682     1.682   0.0% |
  projections:                              63.700    63.700   0.2% |
  rotate_psi_s:                             31.951    31.951   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     132.155   132.155   0.3% |
-------------------------------------------------------------------
Total:                                             37928.364 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:39:46 2023
