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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 11:44:17 2023
Arch:   x86_64
Pid:    1921
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: -13577760.494947

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: 253.90 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    APd    PAu    Pd     Au            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Au     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    AAu    PPd    Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     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 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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 11:52:03  -236.190627
iter:   2 11:54:59  -219.047195  -1.30  -1.20
iter:   3 11:57:54  -209.586294  -1.39  -1.27
iter:   4 12:00:51  -231.207026  -0.76  -1.33
iter:   5 12:03:50  -195.218649  -1.04  -1.39
iter:   6 12:06:51  -187.070819  -1.88  -1.77
iter:   7 12:09:52  -184.718981  -2.37  -1.81
iter:   8 12:12:53  -183.471800  -1.93  -1.88
iter:   9 12:15:49  -182.414292  -2.48  -1.98
iter:  10 12:18:47  -182.253180  -2.92  -2.09
iter:  11 12:21:45  -182.357357c -3.20  -2.16
iter:  12 12:24:50  -182.194604c -3.23  -2.19
iter:  13 12:27:51  -181.972910c -3.20  -2.27
iter:  14 12:30:50  -181.864864c -3.20  -2.41
iter:  15 12:33:47  -181.834525c -3.62  -2.59
iter:  16 12:36:47  -181.707955c -3.76  -2.56
iter:  17 12:39:46  -181.719761c -3.93  -2.81
iter:  18 12:42:45  -181.703673c -4.12  -2.82
iter:  19 12:45:47  -181.676566c -4.49  -2.94
iter:  20 12:48:49  -181.671420c -4.53  -3.07
iter:  21 12:53:47  -181.676721c -4.78  -3.18
iter:  22 12:56:50  -181.668821c -4.66  -3.16
iter:  23 12:59:54  -181.667082c -5.24  -3.33
iter:  24 13:02:57  -181.673269c -5.32  -3.44
iter:  25 13:06:01  -181.666965c -5.66  -3.34
iter:  26 13:09:02  -181.666953c -5.87  -3.57
iter:  27 13:11:54  -181.666819c -5.70  -3.69
iter:  28 13:14:58  -181.666746c -6.38  -3.81
iter:  29 13:18:03  -181.666410c -6.21  -3.82
iter:  30 13:21:06  -181.666725c -6.35  -3.94
iter:  31 13:24:13  -181.666297c -6.36  -3.98
iter:  32 13:27:17  -181.666292c -6.71  -3.98
iter:  33 13:30:22  -181.666182c -6.78  -4.17c
iter:  34 13:33:21  -181.666141c -6.65  -4.27c
iter:  35 13:36:26  -181.666056c -7.29  -4.33c
iter:  36 13:39:25  -181.666135c -7.61c -4.37c

Converged after 36 iterations.

Dipole moment: (-32.680088, -1.079051, 0.055122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -308.186656
Potential:      +39.559760
External:        +0.000000
XC:             +93.139326
Entropy (-ST):   -3.528831
Local:           -4.414150
--------------------------
Free energy:   -183.430550
Extrapolated:  -181.666135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51694    1.46942
  0   470     -0.49918    1.39739
  0   471     -0.49354    1.37338
  0   472     -0.46949    1.26558

  1   469     -0.45568    1.20028
  1   470     -0.45043    1.17496
  1   471     -0.42699    1.05951
  1   472     -0.40844    0.96686


Fermi level: -0.41507

No gap

Forces in eV/Ang:
  0 Pd   -0.00235    0.01431    0.05209
  1 Pd    0.05225    0.13361    0.05784
  2 Au   -0.32613    0.08175   -0.81718
  3 Pd   -0.07452    0.26655   -0.19560
  4 Au    0.11074    0.24452    0.04034
  5 Au   -0.00284    0.20327    0.46101
  6 Pd   -0.28806    0.14728    0.02766
  7 Pd   -0.34596    0.21213    0.26722
  8 Pd   -0.05008    0.07235    0.10092
  9 Pd    0.19211   -0.08023    0.16952
 10 Pd   -0.02329   -0.01926    0.15020
 11 Pd   -0.01730    0.25425    0.18653
 12 Pd    0.08790    0.05778   -0.21619
 13 Au   -0.03589    0.09999    0.23661
 14 Pd   -0.10519   -0.12802   -0.20699
 15 Pd   -0.01113   -0.24894    0.08462
 16 Au    0.21670    0.00094   -0.41874
 17 Pd    0.10017   -0.04948   -0.02269
 18 Pd   -0.02375   -0.15905   -0.05135
 19 Au   -0.16590   -0.38727    0.22303
 20 Pd    0.00311   -0.01956    0.12879
 21 Pd   -0.07136    0.05461    0.18200
 22 Pd    0.03694   -0.03052    0.14047
 23 Pd    0.18102   -0.15633    0.14857
 24 Pd    0.00461   -0.05788   -0.03822
 25 Pd   -0.21343   -0.11460    0.12923
 26 Pd   -0.02029    0.09412    0.25356
 27 Pd   -0.06172   -0.08090   -0.09105
 28 Pd   -0.10213    0.00496   -0.00002
 29 Pd    0.13504    0.01301   -0.12056
 30 Pd    0.11643   -0.05230   -0.25907
 31 Au    0.23734    0.10988   -0.68096
 32 Pd    0.02853    0.08139   -0.06180
 33 Pd    0.06356    0.14557    0.01192
 34 Au    0.00418   -0.01286   -0.40748
 35 Pd    0.10752    0.04194    0.19399
 36 Pd   -0.01213   -0.09627    0.25033
 37 Pd    0.08633    0.04775    0.18000
 38 Pd    0.37177   -0.09125    0.27580
 39 Pd    0.09877   -0.04109   -0.22902
 40 Pd   -0.09335   -0.12605   -0.08369
 41 Pd    0.00804    0.13134   -0.21487
 42 Pd   -0.08911   -0.39001   -0.21390
 43 Au    0.09354   -0.15772    0.43646
 44 Pd    0.00853    0.02926   -0.06409
 45 Pd   -0.19483   -0.12172    0.07617
 46 Pd    0.03461    0.14167   -0.07760
 47 Pd   -0.07088    0.12418    0.07091
 48 Pd   -0.04491   -0.30780   -0.09078
 49 Pd   -0.01835   -0.00411    0.09248
 50 Au   -0.11215   -0.16873   -0.44282
 51 Pd    0.05011    0.22094    0.22404
 52 Pd   -0.04403   -0.25267   -0.06467
 53 Pd    0.16473   -0.13834    0.24428
 54 Pd    0.00216   -0.19226   -0.04065
 55 Au   -0.24970    0.01120   -0.01300
 56 Pd    0.01546    0.27745   -0.05548
 57 Au    0.31248    0.12835   -0.16715
 58 Pd   -0.00515    0.06745   -0.18973
 59 Au   -0.02697   -0.02660    0.41255
 60 Pd    0.06514    0.09439   -0.07994
 61 Pd   -0.04504   -0.11791   -0.03388
 62 Pd   -0.05356    0.22106    0.17074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702037    0.001431   10.005209    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126261    2.470733   10.005784    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.507188    0.008175    9.918282    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951113    2.484027    9.980440    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.388403    3.300948   12.320867    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958281    0.839451   12.362934    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510994    3.291225   12.319599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.086440    0.840337   12.343554    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534792    1.645484   14.643758    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977776    4.087597   14.650617    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375001    1.636322   14.648685    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794363    4.121046   14.652318    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223648    4.920522   16.928878    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792505    2.467372   16.974159    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.948046    2.444570   16.929799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538688    4.889850   10.008462    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.980235    7.372211    9.958126    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.387346    4.909796    9.997731    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793719    7.356211    9.994865    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.198268    8.152513   12.339136    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796405    5.731912   12.329712    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370194    8.196702   12.335033    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962259    5.730816   12.330879    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.395431    6.537359   14.648522    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796555    9.004576   14.629843    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193515    6.541532   14.646588    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631593    9.019776   14.659021    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371157   -0.008090   16.941392    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.623410    7.372612   16.950496    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.553304    0.001301   16.938441    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807736    7.366886   16.924590    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.401064    0.010988    9.931904    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798947    2.465512    9.993820    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871099    0.014557   10.001192    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283925    2.456086    9.959252    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713023    3.280690   12.336232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282294    0.809497   12.341865    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.223491    3.281271   12.334833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.833271    0.809999   12.344412    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224736    1.634139   14.610763    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.624288    4.083016   14.625296    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703076    1.651382   14.612178    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112125    4.056619   14.612275    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.549155    4.898972   16.994144    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121889    2.460298   16.944089    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.682789    4.902572   16.958115    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286969    2.471539   16.942738    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207770    4.927162   10.007091    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629131    7.341336    9.990922    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700437    4.914333   10.009248    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109821    7.355243    9.955718    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.544812    8.213335   12.339237    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116633    5.708601   12.310366    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.068860    8.177406   12.341260    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633838    5.714642   12.312768    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.027417    6.554112   14.632366    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472697    9.038109   14.628117    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.571049    6.565827   14.616950    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958050    9.017110   14.614692    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.699575   -0.002660   16.991753    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.965079    7.381555   16.942503    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860239   -0.011791   16.947110    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115680    7.394222   16.967572    ( 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 13:43:48  -192.146851  -1.49
iter:   2 13:46:49  -213.785661  -1.41  -1.84
iter:   3 13:49:48  -184.217983  -2.00  -1.60
iter:   4 13:52:49  -182.417496  -2.57  -2.20
iter:   5 13:55:49  -182.156853  -3.11  -2.46
iter:   6 13:58:51  -182.110549c -3.36  -2.60
iter:   7 14:01:55  -182.093914c -3.67  -2.62
iter:   8 14:04:56  -182.014404c -3.65  -2.65
iter:   9 14:07:59  -181.979861c -3.94  -2.82
iter:  10 14:11:00  -181.975839c -4.56  -3.01
iter:  11 14:14:03  -181.971003c -4.91  -3.08
iter:  12 14:17:05  -181.968558c -4.87  -3.16
iter:  13 14:20:05  -181.968036c -4.72  -3.23
iter:  14 14:23:04  -181.969849c -5.15  -3.29
iter:  15 14:26:02  -181.967153c -5.28  -3.33
iter:  16 14:29:03  -181.965755c -5.68  -3.39
iter:  17 14:32:05  -181.965418c -5.60  -3.54
iter:  18 14:35:03  -181.964832c -5.86  -3.54
iter:  19 14:38:03  -181.964620c -6.02  -3.70
iter:  20 14:41:01  -181.964803c -5.90  -3.69
iter:  21 14:43:59  -181.964519c -6.05  -3.76
iter:  22 14:47:01  -181.964580c -6.02  -3.76
iter:  23 14:50:04  -181.964228c -6.44  -3.95
iter:  24 14:53:08  -181.964408c -6.61  -4.04c
iter:  25 14:56:08  -181.964335c -7.01  -4.08c
iter:  26 14:59:08  -181.964512c -6.94  -4.14c
iter:  27 15:02:11  -181.964370c -6.87  -4.11c
iter:  28 15:05:14  -181.964553c -7.11  -4.20c
iter:  29 15:08:19  -181.964402c -7.31  -4.28c
iter:  30 15:11:21  -181.964520c -7.58c -4.37c

Converged after 30 iterations.

Dipole moment: (-30.298367, -0.768793, 0.066477) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -325.966233
Potential:      +54.988023
External:        +0.000000
XC:             +95.187232
Entropy (-ST):   -3.529975
Local:           -4.408556
--------------------------
Free energy:   -183.729508
Extrapolated:  -181.964520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52310    1.47109
  0   470     -0.50355    1.39162
  0   471     -0.49833    1.36934
  0   472     -0.47165    1.24888

  1   469     -0.46243    1.20517
  1   470     -0.45452    1.16701
  1   471     -0.43129    1.05237
  1   472     -0.41544    0.97319


Fermi level: -0.42080

No gap

Forces in eV/Ang:
  0 Pd   -0.01902    0.02666    0.09092
  1 Pd   -0.02949    0.04530    0.04806
  2 Au    0.03614    0.00399   -0.17153
  3 Pd   -0.00812    0.00735    0.00333
  4 Au    0.02906   -0.03578    0.01670
  5 Au   -0.05008   -0.08565   -0.22482
  6 Pd    0.02270    0.00841    0.03174
  7 Pd    0.02012   -0.02653   -0.01322
  8 Pd   -0.06481    0.02194    0.06041
  9 Pd    0.02839   -0.00937    0.16098
 10 Pd    0.10907    0.09972    0.11694
 11 Pd   -0.01943   -0.00210    0.18189
 12 Pd    0.04058    0.01710   -0.07982
 13 Au    0.01428    0.02387    0.07857
 14 Pd   -0.04281   -0.09327   -0.06875
 15 Pd    0.03678   -0.02723    0.03804
 16 Au   -0.01535   -0.02647   -0.14262
 17 Pd    0.03495   -0.00204   -0.01469
 18 Pd    0.00868   -0.04365    0.00968
 19 Au    0.07279    0.12849   -0.12840
 20 Pd   -0.03125   -0.02931    0.05009
 21 Pd   -0.06663   -0.04260    0.00291
 22 Pd    0.01473    0.06574   -0.04006
 23 Pd    0.05312   -0.06358    0.11992
 24 Pd   -0.06353    0.05715    0.08486
 25 Pd   -0.01089   -0.05763    0.03853
 26 Pd   -0.05599   -0.00149    0.07117
 27 Pd    0.00395   -0.02132    0.01042
 28 Pd   -0.03662   -0.01416    0.04124
 29 Pd   -0.00640    0.00406   -0.03269
 30 Pd    0.04069    0.00445   -0.11212
 31 Au   -0.08412    0.06080   -0.15000
 32 Pd    0.02854    0.04917    0.04078
 33 Pd    0.05193   -0.00044    0.04815
 34 Au    0.02593    0.03245   -0.11621
 35 Pd   -0.13106   -0.02609   -0.09258
 36 Pd    0.04064    0.08307   -0.06538
 37 Pd    0.08267   -0.01690   -0.02227
 38 Pd   -0.01582    0.03325   -0.04542
 39 Pd   -0.00465    0.08569    0.09702
 40 Pd   -0.04406   -0.03330   -0.02771
 41 Pd   -0.03877   -0.06499    0.12286
 42 Pd    0.04602    0.04793    0.09833
 43 Au   -0.04852    0.03177    0.09764
 44 Pd   -0.04205   -0.01778   -0.03604
 45 Pd   -0.01489   -0.02177   -0.02716
 46 Pd   -0.00502   -0.00138   -0.10486
 47 Pd   -0.03995   -0.00584    0.06101
 48 Pd   -0.03828    0.00253    0.02976
 49 Pd   -0.03122   -0.07648    0.04113
 50 Au    0.05945   -0.03549   -0.14985
 51 Pd    0.00347   -0.04584   -0.18699
 52 Pd    0.00937    0.02771   -0.01073
 53 Pd    0.02832    0.03922   -0.09747
 54 Pd    0.00298   -0.10947    0.01124
 55 Au    0.06235   -0.07619    0.10135
 56 Pd   -0.01141    0.02686    0.07727
 57 Au   -0.08571   -0.10876    0.12680
 58 Pd    0.12927    0.08547    0.10095
 59 Au    0.00751    0.03772    0.13740
 60 Pd    0.02299    0.03383   -0.07265
 61 Pd   -0.01077    0.01068   -0.06012
 62 Pd   -0.01659    0.01717   -0.02795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700017    0.004421   10.015455    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123938    2.477396   10.011638    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.506243    0.009774    9.888550    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949187    2.488651    9.977958    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.393040    3.300750   12.323193    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.953011    0.833449   12.346131    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.509197    3.294234   12.323313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.083536    0.840636   12.346040    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527302    1.648821   14.651525    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983520    4.085458   14.669876    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386051    1.646454   14.663067    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792084    4.124505   14.674007    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229157    4.923143   16.917416    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793476    2.471310   16.985786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942054    2.432981   16.919626    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542368    4.883406   10.013658    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.981767    7.369461    9.937177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.392445    4.908868    9.995870    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794281    7.349353    9.995133    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.203467    8.160325   12.328957    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793187    5.728569   12.336805    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362204    8.193044   12.337969    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964332    5.737239   12.328729    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.403597    6.528459   14.663192    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789988    9.009706   14.638151    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.189290    6.533857   14.652480    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625453    9.020982   14.670120    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370677   -0.011487   16.941163    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.618109    7.371206   16.954801    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.554590    0.001913   16.933285    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813669    7.366594   16.909137    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.395715    0.018926    9.906392    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802339    2.471822    9.997183    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.877441    0.016618   10.006393    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.286694    2.459288    9.941223    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700895    3.278573   12.329373    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.286362    0.816777   12.338661    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.233371    3.280197   12.335112    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.836998    0.812151   12.343661    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.225679    1.642491   14.617580    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618337    4.077715   14.621192    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699144    1.646497   14.621897    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115640    4.055981   14.619447    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.545442    4.900007   17.010653    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117622    2.458865   16.939399    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.678416    4.898538   16.956381    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286945    2.473444   16.930667    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.202574    4.928349   10.014487    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624485    7.337147    9.992716    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.696912    4.906289   10.014880    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.114406    7.349097    9.933666    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545899    8.211746   12.322955    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116974    5.707838   12.308310    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.074201    8.179500   12.334618    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634180    5.700431   12.313353    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.030314    6.546319   14.642759    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471729    9.044927   14.635381    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.566621    6.556328   14.627771    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971473    9.027009   14.622487    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.699969    0.000893   17.012067    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.968421    7.386452   16.933762    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858463   -0.012383   16.940342    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.113174    7.399212   16.967123    ( 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 15:15:47  -184.137778  -2.30
iter:   2 15:18:49  -194.069563  -1.96  -2.16
iter:   3 15:21:50  -182.655564  -2.45  -1.82
iter:   4 15:24:56  -182.091832  -3.19  -2.50
iter:   5 15:27:59  -182.046247  -3.84  -2.90
iter:   6 15:30:58  -182.034807c -4.31  -3.01
iter:   7 15:33:57  -182.028202c -4.82  -3.13
iter:   8 15:36:57  -182.023822c -4.57  -3.21
iter:   9 15:39:56  -182.024098c -4.99  -3.37
iter:  10 15:42:57  -182.022400c -5.37  -3.38
iter:  11 15:45:59  -182.022169c -5.74  -3.47
iter:  12 15:48:59  -182.021427c -5.76  -3.54
iter:  13 15:52:02  -182.020827c -5.50  -3.66
iter:  14 15:55:02  -182.021146c -6.02  -3.75
iter:  15 15:58:04  -182.020851c -6.40  -3.81
iter:  16 16:01:03  -182.020963c -6.38  -3.89
iter:  17 16:04:06  -182.021438c -6.26  -3.80
iter:  18 16:07:06  -182.020802c -6.29  -3.92
iter:  19 16:10:09  -182.020702c -6.83  -4.10c
iter:  20 16:13:13  -182.020785c -6.85  -4.16c
iter:  21 16:16:16  -182.020671c -7.05  -4.26c
iter:  22 16:19:20  -182.020658c -7.17  -4.39c
iter:  23 16:22:21  -182.020797c -7.04  -4.34c
iter:  24 16:25:24  -182.020701c -7.68c -4.44c

Converged after 24 iterations.

Dipole moment: (-29.745214, -1.076912, 0.072766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -327.461122
Potential:      +56.073500
External:        +0.000000
XC:             +95.585711
Entropy (-ST):   -3.527015
Local:           -4.455283
--------------------------
Free energy:   -183.784209
Extrapolated:  -182.020701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52551    1.46472
  0   470     -0.50660    1.38741
  0   471     -0.49984    1.35832
  0   472     -0.47434    1.24255

  1   469     -0.46819    1.21340
  1   470     -0.45688    1.15880
  1   471     -0.43501    1.05076
  1   472     -0.41922    0.97187


Fermi level: -0.42485

No gap

Forces in eV/Ang:
  0 Pd    0.01728    0.00163    0.05429
  1 Pd   -0.00658   -0.00921    0.02060
  2 Au    0.01470   -0.00056   -0.10047
  3 Pd    0.00964   -0.01964    0.01266
  4 Au   -0.01918   -0.05831    0.06597
  5 Au    0.00702   -0.02752   -0.10067
  6 Pd    0.06287   -0.01707    0.06855
  7 Pd    0.07016   -0.04633   -0.03077
  8 Pd    0.00815   -0.01624   -0.07691
  9 Pd    0.00208    0.02763    0.08084
 10 Pd    0.02790    0.02920   -0.04307
 11 Pd   -0.03124   -0.05068    0.07831
 12 Pd    0.03249   -0.00477    0.02728
 13 Au    0.01193    0.00286    0.10952
 14 Pd   -0.03000   -0.04989    0.02912
 15 Pd    0.03308    0.01842    0.00677
 16 Au   -0.00687   -0.02258   -0.10112
 17 Pd    0.00450   -0.00260   -0.00944
 18 Pd   -0.00131    0.01125    0.01609
 19 Au    0.02017    0.06679   -0.03906
 20 Pd    0.00255    0.00887    0.05844
 21 Pd   -0.01065   -0.04691   -0.00773
 22 Pd    0.00298    0.03449    0.00218
 23 Pd   -0.04904   -0.03172    0.04490
 24 Pd   -0.01996    0.02222    0.00075
 25 Pd    0.07215    0.03770   -0.10691
 26 Pd   -0.01897   -0.01272   -0.07626
 27 Pd    0.00836   -0.00459    0.05549
 28 Pd    0.00042   -0.01210    0.05463
 29 Pd   -0.03985   -0.00932    0.03617
 30 Pd    0.00634    0.03058   -0.00414
 31 Au   -0.02908    0.00445   -0.07406
 32 Pd    0.02362    0.01141    0.02929
 33 Pd   -0.00509   -0.00700    0.00432
 34 Au   -0.01282    0.01072   -0.10462
 35 Pd   -0.03442   -0.04372   -0.01803
 36 Pd    0.00235    0.05129   -0.03333
 37 Pd   -0.01581   -0.03502   -0.02912
 38 Pd   -0.07259    0.02795   -0.04945
 39 Pd   -0.03376    0.04363    0.05010
 40 Pd    0.02102   -0.00228   -0.03001
 41 Pd   -0.01348   -0.02516    0.06704
 42 Pd    0.01123    0.05253    0.05328
 43 Au   -0.04559    0.02771    0.07952
 44 Pd   -0.03650   -0.00164    0.02547
 45 Pd    0.01769   -0.00812   -0.00001
 46 Pd   -0.01664   -0.01499   -0.03003
 47 Pd   -0.01712   -0.02098    0.02459
 48 Pd    0.01534    0.03106    0.02255
 49 Pd   -0.01443   -0.00920   -0.00974
 50 Au    0.00312    0.00410   -0.09068
 51 Pd    0.00173   -0.06297   -0.06901
 52 Pd    0.00197    0.06183    0.01286
 53 Pd    0.01156    0.01928   -0.08092
 54 Pd   -0.00240    0.03646    0.05368
 55 Au    0.01947    0.00051   -0.00602
 56 Pd    0.02076   -0.04347   -0.02445
 57 Au   -0.02566   -0.00767    0.01927
 58 Pd    0.01786   -0.00315    0.03301
 59 Au    0.00973    0.01556    0.13022
 60 Pd    0.00810    0.02080   -0.02679
 61 Pd    0.00638    0.03054   -0.01619
 62 Pd   -0.00729   -0.01875   -0.00696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701679    0.005976   10.027843    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122424    2.479741   10.017414    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.505611    0.010937    9.856003    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949257    2.489628    9.977357    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392955    3.294018   12.333971    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.951867    0.828514   12.328110    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.515461    3.294059   12.334935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.089984    0.835603   12.344545    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525075    1.648354   14.644292    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987552    4.088001   14.690619    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394402    1.654649   14.663770    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786516    4.120432   14.695493    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236731    4.923938   16.915135    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795334    2.474050   17.008066    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.934518    2.420130   16.918200    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548563    4.881641   10.017361    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.982974    7.365086    9.911003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.395895    4.907755    9.993584    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794148    7.347037    9.997194    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.207287    8.170335   12.320800    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792272    5.728353   12.349072    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.356902    8.185174   12.339368    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965872    5.744611   12.329195    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.401138    6.519122   14.676722    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784470    9.014579   14.641352    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196455    6.535358   14.640353    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.620069    9.020318   14.665445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371241   -0.014119   16.948432    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.615274    7.368922   16.964449    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550332    0.000909   16.935544    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.817842    7.370517   16.900378    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.391066    0.023591    9.880370    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807339    2.476626   10.002335    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879741    0.017502   10.009215    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.285994    2.462044    9.915811    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.691778    3.271696   12.325393    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288266    0.826448   12.334362    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.235725    3.275044   12.332325    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.830721    0.816402   12.338213    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221899    1.651891   14.625924    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618281    4.074315   14.614577    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695657    1.641832   14.633973    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118043    4.060479   14.628506    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.538023    4.903287   17.032030    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.110673    2.458259   16.940711    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.677780    4.894841   16.956230    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284782    2.473081   16.920859    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.197473    4.926700   10.021562    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624490    7.337697    9.996044    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693260    4.901663   10.016431    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.115901    7.345968    9.908378    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546955    8.203604   12.307998    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117076    5.714629   12.308864    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.079239    8.182131   12.321999    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633988    5.698535   12.321057    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.032488    6.543311   14.646013    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474450    9.043429   14.634391    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.563389    6.552298   14.633732    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.979467    9.031064   14.629044    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701340    0.004392   17.042147    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971423    7.392135   16.925758    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858337   -0.009066   16.935008    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110712    7.400136   16.967178    ( 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 16:29:50  -182.772352  -2.50
iter:   2 16:32:53  -186.921172  -2.42  -2.38
iter:   3 16:35:56  -182.295254  -2.79  -2.00
iter:   4 16:38:54  -182.073581  -3.69  -2.70
iter:   5 16:42:00  -182.064929c -4.31  -3.11
iter:   6 16:45:07  -182.060999c -4.70  -3.15
iter:   7 16:48:16  -182.056655c -4.99  -3.23
iter:   8 16:51:23  -182.055259c -4.85  -3.37
iter:   9 16:54:27  -182.054240c -5.31  -3.50
iter:  10 16:57:35  -182.054881c -5.73  -3.57
iter:  11 17:00:42  -182.053856c -5.64  -3.61
iter:  12 17:03:48  -182.053965c -5.88  -3.77
iter:  13 17:06:56  -182.053544c -6.02  -3.89
iter:  14 17:10:02  -182.053563c -6.59  -3.93
iter:  15 17:13:09  -182.053443c -6.72  -4.05c
iter:  16 17:16:16  -182.053361c -6.71  -3.97
iter:  17 17:19:20  -182.053139c -6.58  -4.16c
iter:  18 17:22:24  -182.053186c -6.83  -4.25c
iter:  19 17:25:27  -182.053141c -7.38  -4.43c
iter:  20 17:28:28  -182.053207c -7.26  -4.43c
iter:  21 17:31:31  -182.053165c -7.54c -4.57c

Converged after 21 iterations.

Dipole moment: (-30.051581, -1.505470, 0.076691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -331.406084
Potential:      +59.284435
External:        +0.000000
XC:             +96.295124
Entropy (-ST):   -3.516442
Local:           -4.468420
--------------------------
Free energy:   -183.811386
Extrapolated:  -182.053165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52728    1.45655
  0   470     -0.50861    1.37957
  0   471     -0.50214    1.35157
  0   472     -0.47730    1.23833

  1   469     -0.47175    1.21199
  1   470     -0.45892    1.15000
  1   471     -0.43769    1.04494
  1   472     -0.42163    0.96469


Fermi level: -0.42870

No gap

Forces in eV/Ang:
  0 Pd    0.01294   -0.01714    0.01485
  1 Pd    0.01617   -0.01955    0.02196
  2 Au    0.00084   -0.00817   -0.04472
  3 Pd    0.01674   -0.01012    0.01626
  4 Au   -0.03211    0.04315    0.02581
  5 Au    0.03498   -0.00706   -0.03448
  6 Pd    0.02209    0.02027    0.03999
  7 Pd    0.03513   -0.02337   -0.01694
  8 Pd    0.04561   -0.01824   -0.06059
  9 Pd   -0.04262    0.02905    0.03817
 10 Pd   -0.03738   -0.07627   -0.01667
 11 Pd    0.01110   -0.01430    0.00992
 12 Pd    0.01960    0.01109    0.03572
 13 Au   -0.02641   -0.02265    0.07975
 14 Pd   -0.02157   -0.02056    0.04382
 15 Pd    0.00126    0.02156    0.02117
 16 Au    0.00155    0.00358   -0.03534
 17 Pd   -0.00843   -0.01221    0.04563
 18 Pd   -0.00308    0.02759    0.02235
 19 Au   -0.03206    0.00791   -0.02644
 20 Pd    0.00068   -0.00803    0.02791
 21 Pd    0.00913   -0.01631   -0.00773
 22 Pd    0.00811   -0.02930    0.00597
 23 Pd   -0.02686    0.00601   -0.01646
 24 Pd   -0.00865   -0.01512   -0.02044
 25 Pd    0.03010    0.04521   -0.04649
 26 Pd    0.04431    0.01334   -0.06172
 27 Pd   -0.00511    0.00560   -0.00126
 28 Pd    0.01881    0.00240   -0.00108
 29 Pd   -0.02175   -0.01167    0.01847
 30 Pd    0.00843    0.01951    0.02053
 31 Au    0.02178   -0.02126   -0.02908
 32 Pd   -0.01272   -0.02039    0.00890
 33 Pd   -0.02850   -0.01686   -0.01739
 34 Au   -0.00961   -0.01155   -0.05564
 35 Pd    0.06769   -0.01341    0.01677
 36 Pd   -0.03461   -0.02505    0.02017
 37 Pd   -0.05738   -0.00544   -0.01431
 38 Pd   -0.02809   -0.04124   -0.02457
 39 Pd   -0.04659   -0.02862   -0.02361
 40 Pd    0.03082    0.02360   -0.01172
 41 Pd    0.02512   -0.00762   -0.01561
 42 Pd    0.00051    0.00823   -0.00312
 43 Au   -0.02164    0.00639    0.04019
 44 Pd    0.00475    0.00403    0.03528
 45 Pd    0.01479    0.00481    0.01612
 46 Pd   -0.01349   -0.00711    0.04004
 47 Pd    0.01137    0.00497    0.01938
 48 Pd    0.02818    0.01942    0.00363
 49 Pd    0.00652    0.03685    0.00048
 50 Au   -0.01618    0.01437   -0.03036
 51 Pd    0.00686   -0.00047   -0.00387
 52 Pd   -0.00702    0.00798   -0.01900
 53 Pd    0.01719    0.00748   -0.05029
 54 Pd    0.00692    0.07273   -0.00214
 55 Au   -0.00426    0.06205   -0.02608
 56 Pd    0.00989   -0.02880   -0.07509
 57 Au    0.00579    0.03146   -0.02640
 58 Pd   -0.04762   -0.02005   -0.03478
 59 Au   -0.00376   -0.00902    0.06751
 60 Pd   -0.01239    0.01321    0.02735
 61 Pd    0.00564    0.01761    0.00977
 62 Pd    0.00164   -0.01386    0.00539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703169    0.004806   10.034405    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123540    2.479096   10.022543    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.505818    0.010401    9.838342    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951022    2.489245    9.978967    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.389835    3.297670   12.339806    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.954809    0.825021   12.315807    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.519447    3.297027   12.343034    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095459    0.831469   12.342336    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528689    1.646644   14.636919    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984085    4.091752   14.703624    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393939    1.649099   14.664873    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786295    4.118274   14.705654    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241806    4.925990   16.916835    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792684    2.472530   17.024743    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929120    2.412565   16.921359    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550801    4.882858   10.021794    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.983460    7.364037    9.897222    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.396548    4.905870    9.998420    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793897    7.348679   10.000518    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.205455    8.175604   12.313283    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791444    5.726583   12.356421    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.355276    8.180673   12.339101    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967607    5.743924   12.329357    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.398899    6.516211   14.680479    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780804    9.014905   14.641371    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.200970    6.539712   14.633296    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623154    9.021991   14.658986    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370693   -0.014603   16.949797    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.615993    7.368441   16.967211    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546881   -0.000624   16.937295    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.820904    7.373734   16.898053    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.391322    0.023517    9.866725    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807480    2.476359   10.005313    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.877996    0.015847   10.008770    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.285276    2.461896    9.900298    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695506    3.268119   12.324876    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285270    0.827032   12.334954    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.231162    3.273031   12.329805    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.826307    0.812725   12.333524    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.215422    1.652143   14.626498    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620891    4.075550   14.610986    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697191    1.638672   14.636923    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119500    4.062786   14.631833    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.532884    4.905184   17.044432    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108904    2.458277   16.944394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.678773    4.893957   16.957713    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282619    2.472361   16.921270    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.196795    4.927089   10.026958    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627013    7.339697    9.997688    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.692573    4.903520   10.017944    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.115370    7.345976    9.895179    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548198    8.201262   12.300557    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116359    5.717149   12.306234    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.083366    8.184246   12.311389    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634886    5.704268   12.322516    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.033382    6.548665   14.645776    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.475985    9.040706   14.626557    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.562042    6.553095   14.634301    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.978168    9.031518   14.628037    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701271    0.004804   17.060578    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971145    7.395890   16.925703    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858676   -0.006185   16.933681    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.109933    7.399420   16.967527    ( 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 17:35:55  -182.231420  -2.96
iter:   2 17:38:59  -182.573829  -3.20  -2.70
iter:   3 17:42:01  -182.259339c -3.47  -2.47
iter:   4 17:45:01  -182.072751  -4.28  -2.69
iter:   5 17:48:03  -182.070560c -4.87  -3.34
iter:   6 17:51:03  -182.068663c -5.23  -3.42
iter:   7 17:54:05  -182.067594c -5.22  -3.52
iter:   8 17:57:06  -182.067486c -5.66  -3.68
iter:   9 18:00:09  -182.067097c -6.02  -3.75
iter:  10 18:03:14  -182.068955c -5.75  -3.84
iter:  11 18:06:17  -182.067144c -6.09  -3.70
iter:  12 18:09:20  -182.066943c -6.55  -4.01c
iter:  13 18:12:26  -182.067000c -6.79  -4.14c
iter:  14 18:15:33  -182.066925c -6.88  -4.19c
iter:  15 18:18:36  -182.066791c -7.02  -4.31c
iter:  16 18:21:39  -182.066864c -7.09  -4.40c
iter:  17 18:24:44  -182.066717c -7.32  -4.40c
iter:  18 18:27:47  -182.066699c -7.35  -4.47c
iter:  19 18:30:52  -182.066749c -7.81c -4.68c

Converged after 19 iterations.

Dipole moment: (-30.074450, -1.592526, 0.074587) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -334.055417
Potential:      +61.480094
External:        +0.000000
XC:             +96.733658
Entropy (-ST):   -3.509800
Local:           -4.470184
--------------------------
Free energy:   -183.821649
Extrapolated:  -182.066749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52931    1.45530
  0   470     -0.50974    1.37437
  0   471     -0.50436    1.35102
  0   472     -0.47886    1.23466

  1   469     -0.47322    1.20785
  1   470     -0.46044    1.14593
  1   471     -0.43954    1.04245
  1   472     -0.42381    0.96386


Fermi level: -0.43104

No gap

Forces in eV/Ang:
  0 Pd   -0.00191   -0.00730   -0.00267
  1 Pd    0.01566   -0.01353    0.01717
  2 Au    0.00231   -0.00149   -0.02169
  3 Pd    0.00766   -0.00309    0.01042
  4 Au   -0.02044    0.00176    0.04843
  5 Au    0.02957    0.02177   -0.00375
  6 Pd    0.00534    0.00778    0.01080
  7 Pd    0.00402    0.00017   -0.00139
  8 Pd    0.03464   -0.01537   -0.01560
  9 Pd   -0.02185    0.00466    0.02589
 10 Pd   -0.04205   -0.03988   -0.00599
 11 Pd    0.01335   -0.01556    0.00237
 12 Pd    0.00253    0.00477    0.02034
 13 Au   -0.02695   -0.01377    0.02412
 14 Pd   -0.01343    0.00320    0.03580
 15 Pd   -0.01168    0.01233    0.01498
 16 Au    0.00266    0.00420    0.00609
 17 Pd   -0.00486    0.00359    0.03799
 18 Pd   -0.00903    0.00811    0.00763
 19 Au   -0.02463   -0.01569    0.00966
 20 Pd    0.01881    0.00809    0.00985
 21 Pd    0.00179   -0.00330   -0.00422
 22 Pd   -0.01333   -0.00598    0.01428
 23 Pd   -0.00673    0.01982   -0.02182
 24 Pd    0.00226   -0.01682   -0.01070
 25 Pd   -0.00224    0.03317    0.00446
 26 Pd    0.02207    0.01180   -0.03888
 27 Pd   -0.00438   -0.00799   -0.01711
 28 Pd    0.02112    0.01560   -0.01972
 29 Pd   -0.00683   -0.01133   -0.00703
 30 Pd    0.00328    0.00677    0.02239
 31 Au    0.02268   -0.01886   -0.02111
 32 Pd   -0.01836   -0.02160    0.00267
 33 Pd   -0.01137   -0.00895   -0.02529
 34 Au    0.00272   -0.01106    0.00699
 35 Pd    0.03490   -0.00123    0.01587
 36 Pd   -0.01880   -0.01564    0.01598
 37 Pd   -0.01395    0.00164    0.00371
 38 Pd   -0.01017   -0.01710   -0.01322
 39 Pd   -0.02478   -0.01700   -0.01989
 40 Pd    0.02132    0.01051   -0.00260
 41 Pd    0.01800    0.00104   -0.01926
 42 Pd   -0.01178   -0.00316   -0.00360
 43 Au   -0.00347   -0.00057    0.01344
 44 Pd    0.01466   -0.00671    0.01401
 45 Pd    0.00544    0.00965    0.00851
 46 Pd   -0.01151   -0.00101    0.03116
 47 Pd    0.01996    0.00823    0.01239
 48 Pd    0.01477    0.01127   -0.02224
 49 Pd    0.00751    0.01857    0.00223
 50 Au   -0.00070    0.00692   -0.00615
 51 Pd    0.01288   -0.00632    0.00278
 52 Pd   -0.00318    0.00024   -0.00789
 53 Pd    0.00377   -0.01217   -0.02590
 54 Pd    0.00737    0.03853   -0.00937
 55 Au   -0.00342    0.03694   -0.02823
 56 Pd    0.00915   -0.01534   -0.03920
 57 Au    0.01391    0.02492   -0.02849
 58 Pd   -0.03875   -0.01444   -0.01640
 59 Au   -0.01038   -0.01009    0.00447
 60 Pd   -0.01764    0.00677    0.03169
 61 Pd   -0.00401    0.00367    0.00563
 62 Pd    0.00633    0.00460    0.00835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703078    0.003820   10.036816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125645    2.477434   10.026823    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.506842    0.010085    9.829042    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952501    2.488592    9.981015    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.386392    3.297851   12.348679    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.959182    0.826175   12.309153    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521820    3.298746   12.347109    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097990    0.829944   12.341226    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533789    1.644186   14.633322    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980445    4.093309   14.712536    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389202    1.643484   14.665354    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787785    4.115135   14.710762    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243908    4.927283   16.919430    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.788443    2.470467   17.033323    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.925354    2.410041   16.926660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550218    4.884781   10.025395    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.983647    7.363974    9.893003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.396392    4.905968   10.004768    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.792634    7.349805   10.002569    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.202533    8.176530   12.311218    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793642    5.727085   12.360324    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.354345    8.178423   12.338353    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966218    5.743911   12.330947    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.397737    6.517580   14.679761    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.779461    9.013365   14.640863    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201969    6.545037   14.632243    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626251    9.023944   14.652271    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370056   -0.016126   16.948073    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.618821    7.370367   16.965741    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544792   -0.002612   16.936499    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.822524    7.375658   16.899529    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.393408    0.021475    9.858733    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805307    2.473785   10.007024    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.876542    0.014089   10.005594    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.285759    2.460712    9.896135    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699563    3.266592   12.325780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282401    0.826214   12.336333    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.229032    3.272416   12.329304    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.823136    0.810043   12.329657    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210139    1.651024   14.625270    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.624176    4.076975   14.609360    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699592    1.637166   14.636701    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118751    4.063845   14.633597    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.530393    4.906109   17.050527    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109939    2.457068   16.946956    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.679770    4.894908   16.958914    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280309    2.471906   16.924483    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199001    4.928136   10.030773    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629345    7.342088    9.995322    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693065    4.905645   10.019003    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.115934    7.346641    9.889281    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.550374    8.198841   12.296622    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115883    5.718506   12.304488    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.085149    8.183563   12.303608    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636173    5.710061   12.321922    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.034035    6.554268   14.642812    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477622    9.037862   14.619986    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.562480    6.555487   14.631982    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.973916    9.030505   14.626914    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.699900    0.003978   17.067438    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.968816    7.398174   16.929304    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858085   -0.004686   16.933407    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110465    7.399958   16.968377    ( 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 18:35:20  -182.251208  -3.17
iter:   2 18:38:23  -182.968692  -3.08  -2.70
iter:   3 18:41:34  -182.193822  -3.42  -2.35
iter:   4 18:44:47  -182.078534  -4.35  -2.78
iter:   5 18:47:54  -182.075203c -5.14  -3.36
iter:   6 18:50:57  -182.073774c -5.29  -3.49
iter:   7 18:54:04  -182.073178c -5.52  -3.60
iter:   8 18:57:13  -182.073128c -5.61  -3.73
iter:   9 19:00:22  -182.072826c -6.19  -3.87
iter:  10 19:03:26  -182.072936c -6.39  -3.83
iter:  11 19:06:26  -182.072720c -6.31  -3.96
iter:  12 19:09:31  -182.072655c -6.59  -4.09c
iter:  13 19:12:37  -182.072587c -6.80  -4.19c
iter:  14 19:15:42  -182.072634c -7.10  -4.24c
iter:  15 19:18:47  -182.072444c -7.06  -4.31c
iter:  16 19:21:53  -182.072600c -7.11  -4.19c
iter:  17 19:25:00  -182.072500c -7.28  -4.32c
iter:  18 19:28:06  -182.072475c -7.34  -4.53c
iter:  19 19:31:17  -182.072457c -7.68c -4.62c

Converged after 19 iterations.

Dipole moment: (-29.917687, -1.301763, 0.074044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -335.030529
Potential:      +62.275336
External:        +0.000000
XC:             +96.915996
Entropy (-ST):   -3.507113
Local:           -4.479704
--------------------------
Free energy:   -183.826014
Extrapolated:  -182.072457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52995    1.45442
  0   470     -0.51010    1.37219
  0   471     -0.50569    1.35308
  0   472     -0.47913    1.23185

  1   469     -0.47327    1.20394
  1   470     -0.46099    1.14444
  1   471     -0.44029    1.04193
  1   472     -0.42477    0.96435


Fermi level: -0.43190

No gap

Forces in eV/Ang:
  0 Pd   -0.00072   -0.00104   -0.00938
  1 Pd    0.01005   -0.00617    0.00662
  2 Au    0.00325   -0.00279    0.00086
  3 Pd    0.00732    0.00604    0.00457
  4 Au    0.01311    0.01992    0.02544
  5 Au   -0.00567   -0.00958   -0.00717
  6 Pd   -0.00646    0.00215    0.00299
  7 Pd   -0.00020    0.00039    0.00504
  8 Pd    0.00208   -0.00408    0.00905
  9 Pd   -0.00046    0.00408    0.02115
 10 Pd   -0.01538   -0.00833    0.01699
 11 Pd    0.00874    0.00237    0.00331
 12 Pd   -0.00193   -0.00054    0.00057
 13 Au   -0.01560   -0.00458   -0.00959
 14 Pd   -0.00512    0.00677    0.02632
 15 Pd   -0.00612    0.00133    0.00382
 16 Au    0.00255   -0.00182    0.01079
 17 Pd    0.00256   -0.00148    0.04156
 18 Pd   -0.00322   -0.00105   -0.00302
 19 Au    0.00439    0.00660   -0.00044
 20 Pd    0.00633   -0.01324    0.00495
 21 Pd    0.00027    0.01011    0.00024
 22 Pd    0.00170   -0.01118    0.01381
 23 Pd    0.00430    0.00804   -0.00480
 24 Pd   -0.00297   -0.00236   -0.00306
 25 Pd   -0.00921   -0.00292    0.03206
 26 Pd    0.00198    0.00370   -0.02642
 27 Pd   -0.00378   -0.01027   -0.01852
 28 Pd    0.01448    0.01094   -0.02354
 29 Pd    0.00094   -0.00690   -0.01739
 30 Pd   -0.00456   -0.00315    0.01663
 31 Au    0.00659   -0.00884   -0.02070
 32 Pd   -0.01308   -0.00115    0.01068
 33 Pd    0.00313   -0.00045   -0.02396
 34 Au    0.00166   -0.00198    0.03297
 35 Pd    0.00356    0.00818    0.01020
 36 Pd   -0.00494   -0.00805    0.00662
 37 Pd    0.00296    0.00940    0.01075
 38 Pd    0.00932   -0.00564   -0.00957
 39 Pd   -0.00295    0.00015   -0.00222
 40 Pd    0.00100    0.00479    0.00992
 41 Pd    0.00170    0.00165   -0.00212
 42 Pd   -0.00581   -0.00336    0.00590
 43 Au    0.00088    0.00489   -0.00427
 44 Pd    0.00288   -0.01190   -0.00280
 45 Pd   -0.00091    0.00985   -0.00610
 46 Pd   -0.00750    0.00299    0.00510
 47 Pd    0.00990   -0.00168    0.00846
 48 Pd   -0.00106    0.00915   -0.02813
 49 Pd    0.00460    0.00011   -0.00119
 50 Au    0.00865   -0.00212   -0.00765
 51 Pd    0.00169    0.00582   -0.00849
 52 Pd   -0.00199   -0.00708    0.00111
 53 Pd   -0.00962   -0.00350   -0.01847
 54 Pd    0.00211    0.00347   -0.00591
 55 Au    0.00020    0.00026   -0.00832
 56 Pd    0.00219    0.00328   -0.01481
 57 Au    0.00766   -0.00222    0.00664
 58 Pd   -0.00963    0.00141    0.00206
 59 Au   -0.00882   -0.00112   -0.02693
 60 Pd   -0.01286   -0.00455    0.01441
 61 Pd   -0.01080    0.00409   -0.00064
 62 Pd    0.00597    0.00444   -0.00072

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.897    51.897   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    301.567   301.567   1.1% |
Hamiltonian:                                32.744     0.134   0.0% |
 Atomic:                                     5.610     3.876   0.0% |
  XC Correction:                             1.735     1.735   0.0% |
 Calculate atomic Hamiltonians:             19.846    19.846   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.107     0.107   0.0% |
 XC 3D grid:                                 7.041     7.041   0.0% |
LCAO initialization:                       266.468     0.424   0.0% |
 LCAO eigensolver:                          10.605     0.003   0.0% |
  Calculate projections:                     0.198     0.198   0.0% |
  DenseAtomicCorrection:                     0.152     0.152   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.312     1.312   0.0% |
  Potential matrix:                          8.863     8.863   0.0% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                             252.714   252.714   0.9% |
 Set positions (LCAO WFS):                   2.725     0.655   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.455     1.455   0.0% |
  ST tci:                                    0.495     0.495   0.0% |
  mktci:                                     0.115     0.115   0.0% |
PWDescriptor:                                0.649     0.649   0.0% |
Redistribute:                                0.064     0.064   0.0% |
SCF-cycle:                               27312.740   560.461   2.0% ||
 Davidson:                               24401.036  5546.058  19.8% |-------|
  Apply H:                                1638.224  1610.796   5.7% |-|
   HMM T:                                   27.429    27.429   0.1% |
  Subspace diag:                          3904.814     0.043   0.0% |
   calc_h_matrix:                         2438.099   793.602   2.8% ||
    Apply H:                              1644.498  1615.778   5.8% |-|
     HMM T:                                 28.720    28.720   0.1% |
   diagonalize:                            164.742   164.742   0.6% |
   rotate_psi:                            1301.930  1301.930   4.6% |-|
  calc. matrices:                         8378.076  5117.943  18.2% |------|
   Apply H:                               3260.133  3204.769  11.4% |----|
    HMM T:                                  55.365    55.365   0.2% |
  diagonalize:                            2332.637  2332.637   8.3% |--|
  rotate_psi:                             2601.226  2601.226   9.3% |---|
 Density:                                 1439.782     0.009   0.0% |
  Atomic density matrices:                   3.238     3.238   0.0% |
  Mix:                                     554.889   554.889   2.0% ||
  Multipole moments:                         0.206     0.206   0.0% |
  Pseudo density:                          881.440   881.432   3.1% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              814.401     3.544   0.0% |
  Atomic:                                  130.720    90.646   0.3% |
   XC Correction:                           40.074    40.074   0.1% |
  Calculate atomic Hamiltonians:           507.275   507.275   1.8% ||
  Communicate:                               0.318     0.318   0.0% |
  Poisson:                                   2.349     2.349   0.0% |
  XC 3D grid:                              170.196   170.196   0.6% |
 Orthonormalize:                            97.061     0.003   0.0% |
  calc_s_matrix:                            15.874    15.874   0.1% |
  inverse-cholesky:                          1.357     1.357   0.0% |
  projections:                              53.764    53.764   0.2% |
  rotate_psi_s:                             26.063    26.063   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     106.534   106.534   0.4% |
-------------------------------------------------------------------
Total:                                             28072.666 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 19:32:10 2023
