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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 13:15:24 2023
Arch:   x86_64
Pid:    92824
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.48 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:23:19  -241.263212
iter:   2 13:26:15  -223.823663  -1.31  -1.20
iter:   3 13:29:11  -210.593954  -1.35  -1.27
iter:   4 13:32:06  -222.067680  -0.69  -1.35
iter:   5 13:35:01  -195.935971  -1.30  -1.50
iter:   6 13:37:56  -189.352995  -1.97  -1.78
iter:   7 13:40:52  -188.353731  -2.37  -1.83
iter:   8 13:43:47  -187.527658  -2.08  -1.91
iter:   9 13:46:41  -186.736767  -2.58  -2.00
iter:  10 13:49:36  -186.330098  -2.95  -2.07
iter:  11 13:52:32  -186.303927c -3.21  -2.17
iter:  12 13:55:27  -186.168106c -3.27  -2.24
iter:  13 13:58:23  -186.193207c -3.29  -2.34
iter:  14 14:01:18  -186.086908c -3.36  -2.40
iter:  15 14:04:13  -185.940030c -3.61  -2.46
iter:  16 14:07:11  -185.823211c -3.86  -2.54
iter:  17 14:10:11  -185.787874c -3.82  -2.69
iter:  18 14:13:15  -185.778778c -4.28  -2.84
iter:  19 14:16:20  -185.762828c -4.39  -2.87
iter:  20 14:19:24  -185.768538c -4.64  -2.97
iter:  21 14:22:30  -185.770091c -4.61  -2.97
iter:  22 14:25:33  -185.754558c -4.64  -3.01
iter:  23 14:28:33  -185.752513c -4.77  -3.13
iter:  24 14:31:15  -185.753614c -5.21  -3.27
iter:  25 14:34:10  -185.750926c -5.35  -3.31
iter:  26 14:37:11  -185.751739c -5.60  -3.44
iter:  27 14:40:15  -185.751758c -5.31  -3.49
iter:  28 14:43:19  -185.749857c -5.82  -3.58
iter:  29 14:46:23  -185.749655c -5.92  -3.75
iter:  30 14:49:29  -185.749619c -5.87  -3.96
iter:  31 14:52:31  -185.749522c -6.65  -4.08c
iter:  32 14:55:26  -185.749520c -6.85  -4.12c
iter:  33 14:57:41  -185.749348c -6.70  -4.21c
iter:  34 14:59:56  -185.749271c -6.92  -4.36c
iter:  35 15:02:11  -185.749227c -7.21  -4.41c
iter:  36 15:04:25  -185.749198c -7.85c -4.66c

Converged after 36 iterations.

Dipole moment: (-33.975041, -2.528056, -0.002893) |e|*Ang

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

Kinetic:       -315.769895
Potential:      +41.747586
External:        +0.000000
XC:             +94.496900
Entropy (-ST):   -3.585309
Local:           -4.431135
--------------------------
Free energy:   -187.541852
Extrapolated:  -185.749198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46362    1.47520
  0   478     -0.43909    1.37489
  0   479     -0.43283    1.34767
  0   480     -0.40944    1.24103

  1   477     -0.38773    1.13644
  1   478     -0.37792    1.08805
  1   479     -0.36915    1.04437
  1   480     -0.36084    1.00285


Fermi level: -0.36027

No gap

Forces in eV/Ang:
  0 Pd   -0.09453   -0.04967    0.01186
  1 Pd   -0.12155    0.07443   -0.03913
  2 Pd    0.02824   -0.14496   -0.03463
  3 Au   -0.29125   -0.14970   -0.48869
  4 Pd   -0.07905    0.15204    0.52593
  5 Pd   -0.02478   -0.15168    0.24261
  6 Pd    0.11409   -0.01595    0.07165
  7 Au   -0.01887   -0.02954    0.00582
  8 Pd    0.18988   -0.11219    0.06932
  9 Pd    0.07784   -0.06868   -0.19897
 10 Pd   -0.07714    0.00470    0.08168
 11 Pd    0.03464   -0.18469   -0.19438
 12 Pd    0.00125   -0.09019    0.06595
 13 Pd    0.07871   -0.12614   -0.11757
 14 Au   -0.02790   -0.00428    0.42911
 15 Pd   -0.04912   -0.12137   -0.08735
 16 Pd   -0.05631   -0.04920   -0.09592
 17 Pd    0.09785    0.13008    0.06656
 18 Au   -0.01364    0.34199   -0.43622
 19 Pd    0.06576    0.08909    0.11291
 20 Pd    0.10210   -0.06226   -0.08762
 21 Pd    0.04071    0.04646    0.09761
 22 Pd   -0.11900   -0.11758    0.06190
 23 Pd    0.09825    0.09507    0.21916
 24 Pd   -0.18203    0.10943   -0.26084
 25 Pd    0.03085   -0.00156   -0.08076
 26 Au    0.01257    0.03110   -0.03638
 27 Pd    0.06546    0.13553   -0.01510
 28 Pd   -0.08010    0.12385   -0.12450
 29 Pd   -0.14696    0.17104    0.05430
 30 Pd    0.13800    0.02526   -0.10509
 31 Pd    0.05568    0.02350    0.05051
 32 Pd   -0.14360   -0.16572   -0.10817
 33 Au    0.30343   -0.03953   -0.61926
 34 Pd    0.20856   -0.04461   -0.06668
 35 Pd    0.11417    0.02355    0.06610
 36 Pd   -0.26550   -0.05555   -0.10155
 37 Pd    0.01407   -0.01382    0.08612
 38 Pd    0.23104    0.17976    0.19921
 39 Au    0.02630   -0.16557    0.25537
 40 Pd    0.05598    0.06601    0.05091
 41 Pd   -0.22397   -0.21428   -0.19412
 42 Pd   -0.15383    0.00284   -0.07760
 43 Au    0.15934   -0.23361   -0.01387
 44 Pd    0.15354   -0.06631    0.09571
 45 Pd    0.13665   -0.10849    0.04615
 46 Au   -0.20545   -0.11340    0.62374
 47 Pd   -0.16187    0.01090   -0.04119
 48 Pd    0.22801    0.12389    0.07580
 49 Pd   -0.17218    0.01465    0.09459
 50 Pd   -0.14842   -0.18099   -0.04220
 51 Au    0.01181    0.13264   -0.58987
 52 Pd    0.30003    0.07582    0.21509
 53 Au   -0.00170   -0.05153    0.03260
 54 Pd   -0.27627    0.09127    0.18759
 55 Pd   -0.14445   -0.04800   -0.10795
 56 Pd   -0.13653    0.27710   -0.19672
 57 Pd   -0.01006    0.05665   -0.04766
 58 Pd    0.27921    0.16278   -0.09415
 59 Pd   -0.08672   -0.07871   -0.20358
 60 Au    0.00450   -0.00077    0.40195
 61 Pd    0.01004    0.00425   -0.03752
 62 Pd   -0.06624    0.10877   -0.08912
 63 Au    0.09848    0.17722    0.43497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692819   -0.004967   10.001186    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108881    2.464815    9.996087    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542624   -0.014496    9.996537    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.929440    2.442402    9.951131    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369425    3.291700   12.369426    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956087    0.803956   12.341094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551209    3.274901   12.323998    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119149    0.816170   12.317415    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558788    1.627029   14.640597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966349    4.088752   14.613768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369615    1.638718   14.641833    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799557    4.077151   14.614227    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214983    4.905725   16.957093    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803965    2.444758   16.938741    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.374539    4.914317   16.993409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953653    2.445235   16.941763    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534170    4.909824    9.990408    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968350    7.385125   10.006656    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375965    4.948943    9.956378    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802670    7.381026   10.011291    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225068    8.185014   12.308071    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800164    5.738514   12.326594    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365429    8.179482   12.323022    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968390    5.743375   12.338748    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359126    6.563935   14.607581    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799179    9.010208   14.625589    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.216115    6.556102   14.630027    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640168    9.023917   14.632155    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369320    0.012385   16.938047    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618927    7.389220   16.955928    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553600    0.002526   16.939988    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801662    7.374466   16.955549    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.362969   -0.016572    9.989183    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.826437    2.453419    9.938074    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.885599   -0.004461    9.993332    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294924    2.459727   10.006610    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675722    3.270941   12.306678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284914    0.817742   12.325444    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237962    3.294473   12.336753    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798724    0.802567   12.342369    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220456    1.644849   14.638756    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.611226    4.074192   14.614253    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.686889    1.638532   14.625905    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.136970    4.072259   14.632278    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.555154    4.908113   16.960069    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134701    2.446523   16.955113    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.681726    4.903404   17.012871    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267320    2.458462   16.946379    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237659    4.927133   10.007580    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616404    7.373581   10.009459    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687430    4.896645    9.995780    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122217    7.385380    9.941013    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.569804    8.198823   12.338341    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120867    5.728715   12.320093    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.024760    8.200367   12.335592    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619178    5.729068   12.306037    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038734    6.580702   14.613993    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470145    9.016029   14.628900    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.567722    6.569270   14.624250    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949893    9.002493   14.613307    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702722   -0.000077   16.990693    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959569    7.372541   16.946745    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858119    0.010877   16.941585    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.130884    7.389839   16.993995    ( 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 15:07:36  -190.584482  -1.64
iter:   2 15:09:49  -192.086065  -1.96  -2.00
iter:   3 15:12:02  -189.574680  -2.24  -1.94
iter:   4 15:14:16  -186.604104  -2.79  -2.05
iter:   5 15:16:30  -186.162906  -3.32  -2.40
iter:   6 15:18:44  -186.079580  -3.47  -2.63
iter:   7 15:20:56  -186.044490c -3.73  -2.75
iter:   8 15:23:09  -186.027668c -3.82  -2.85
iter:   9 15:25:23  -186.021374c -4.31  -2.99
iter:  10 15:27:35  -186.019304c -4.77  -3.07
iter:  11 15:29:49  -186.015484c -5.00  -3.11
iter:  12 15:32:02  -186.010648c -4.87  -3.16
iter:  13 15:34:13  -186.010020c -5.05  -3.32
iter:  14 15:36:24  -186.009862c -5.39  -3.39
iter:  15 15:38:35  -186.009777c -5.46  -3.47
iter:  16 15:40:47  -186.011927c -5.54  -3.54
iter:  17 15:42:57  -186.009000c -5.73  -3.44
iter:  18 15:45:10  -186.008614c -6.00  -3.65
iter:  19 15:47:23  -186.008323c -6.07  -3.76
iter:  20 15:49:35  -186.008335c -6.16  -3.83
iter:  21 15:51:48  -186.008232c -6.15  -3.89
iter:  22 15:54:24  -186.008659c -6.30  -3.97
iter:  23 15:56:40  -186.008215c -6.47  -3.86
iter:  24 15:59:33  -186.008247c -6.88  -4.05c
iter:  25 16:02:25  -186.008243c -7.02  -4.13c
iter:  26 16:05:13  -186.008294c -7.04  -4.19c
iter:  27 16:08:04  -186.008303c -7.15  -4.25c
iter:  28 16:11:04  -186.008392c -7.33  -4.30c
iter:  29 16:14:07  -186.008356c -7.32  -4.25c
iter:  30 16:17:05  -186.008388c -7.57c -4.31c

Converged after 30 iterations.

Dipole moment: (-32.166383, -2.167594, -0.000938) |e|*Ang

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

Kinetic:       -331.279172
Potential:      +54.999425
External:        +0.000000
XC:             +96.482481
Entropy (-ST):   -3.585080
Local:           -4.418582
--------------------------
Free energy:   -187.800928
Extrapolated:  -186.008388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46361    1.45348
  0   478     -0.44303    1.36805
  0   479     -0.43738    1.34340
  0   480     -0.41500    1.24118

  1   477     -0.39235    1.13200
  1   478     -0.38348    1.08822
  1   479     -0.37765    1.05921
  1   480     -0.36725    1.00727


Fermi level: -0.36579

No gap

Forces in eV/Ang:
  0 Pd   -0.01058   -0.01275    0.03481
  1 Pd   -0.07551    0.00219    0.01004
  2 Pd   -0.03355   -0.05101   -0.00366
  3 Au    0.05859   -0.02405   -0.14378
  4 Pd    0.05208   -0.02434   -0.17866
  5 Pd    0.00644    0.03890   -0.02454
  6 Pd    0.05170   -0.06026   -0.09511
  7 Au    0.00407   -0.00625   -0.03074
  8 Pd    0.01730   -0.07673    0.01297
  9 Pd    0.06410    0.03677    0.11694
 10 Pd    0.02041   -0.00968    0.07135
 11 Pd   -0.03788    0.02288    0.09526
 12 Pd   -0.05839   -0.04002   -0.01877
 13 Pd   -0.00382   -0.02300   -0.06972
 14 Au    0.04178   -0.02050    0.12644
 15 Pd    0.00952   -0.00655   -0.03369
 16 Pd   -0.02838    0.02509    0.00183
 17 Pd    0.00369    0.06073    0.05648
 18 Au    0.01435   -0.02865   -0.12963
 19 Pd    0.02486    0.06541    0.08180
 20 Pd   -0.03668   -0.01470    0.00571
 21 Pd   -0.02209   -0.00813   -0.04528
 22 Pd    0.06412    0.00898   -0.01232
 23 Pd    0.02998   -0.02389   -0.08573
 24 Pd    0.04843   -0.02788    0.05718
 25 Pd   -0.03825    0.02105    0.01764
 26 Au   -0.04353   -0.01593    0.06196
 27 Pd   -0.01285    0.03391    0.04321
 28 Pd   -0.01896    0.05401   -0.06394
 29 Pd   -0.01911    0.06468    0.00922
 30 Pd    0.03023   -0.01286   -0.04962
 31 Pd   -0.00633   -0.00097   -0.02481
 32 Pd   -0.02887   -0.01367    0.01572
 33 Au   -0.00843    0.02468   -0.11881
 34 Pd    0.06846   -0.00490    0.02105
 35 Pd    0.03539   -0.02974    0.02345
 36 Pd   -0.01251   -0.01277   -0.01601
 37 Pd   -0.01486    0.01031    0.01297
 38 Pd   -0.08274   -0.04923   -0.10462
 39 Au    0.00134    0.12082   -0.15210
 40 Pd   -0.00297   -0.04569    0.00620
 41 Pd    0.05812    0.03471    0.06541
 42 Pd   -0.02747   -0.07808    0.06015
 43 Au   -0.08646    0.04300    0.15504
 44 Pd    0.01788   -0.01857   -0.01964
 45 Pd    0.02744   -0.05718    0.00750
 46 Au   -0.01800    0.01398    0.16301
 47 Pd   -0.03637   -0.01243   -0.01490
 48 Pd    0.03925    0.03884    0.03936
 49 Pd   -0.01899   -0.01566    0.02905
 50 Pd   -0.02131   -0.01443   -0.02450
 51 Au   -0.00786    0.01819   -0.17350
 52 Pd   -0.03100   -0.03678   -0.07957
 53 Au   -0.02528    0.09142   -0.11058
 54 Pd    0.01544   -0.04900   -0.07514
 55 Pd    0.00705    0.01273   -0.02737
 56 Pd    0.04184   -0.03214    0.12587
 57 Pd    0.00886   -0.02825    0.10613
 58 Pd   -0.05546    0.00290    0.09689
 59 Pd    0.04668    0.09165    0.07725
 60 Au   -0.00880   -0.00025    0.14933
 61 Pd    0.04112    0.02901   -0.04149
 62 Pd   -0.00385    0.04177   -0.08341
 63 Au   -0.02285   -0.01802    0.15861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690534   -0.006918   10.004963    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099489    2.465973    9.996644    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539480   -0.021628    9.995722    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.931905    2.438023    9.930030    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373865    3.291065   12.357380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956448    0.806113   12.341571    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558025    3.268420   12.314979    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119338    0.815149   12.314283    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562967    1.617628   14.642816    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974006    4.091726   14.623470    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370778    1.637768   14.650292    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796042    4.077225   14.621727    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208912    4.900425   16.955961    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804550    2.440782   16.930003    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378545    4.912126   17.011957    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954031    2.443034   16.937158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530507    4.911825    9.989399    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969958    7.393083   10.013377    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377291    4.950234    9.937408    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806084    7.388958   10.021230    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222521    8.182704   12.307570    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798371    5.738247   12.323094    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370625    8.178947   12.322512    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972744    5.742074   12.332552    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361899    6.562397   14.610279    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795577    9.012382   14.626417    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.211735    6.554830   14.636031    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639647    9.029148   14.636471    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366341    0.019565   16.929824    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615096    7.398103   16.957568    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558478    0.001501   16.933502    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801699    7.374659   16.953594    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358164   -0.020069    9.989468    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.829353    2.455497    9.917943    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.895344   -0.005530    9.994692    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300042    2.456921   10.009882    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.671097    3.268915   12.303739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283541    0.818645   12.327874    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232226    3.291589   12.328339    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.799193    0.813092   12.329707    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220847    1.640911   14.640039    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614483    4.075130   14.618644    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.682101    1.630428   14.631205    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.129949    4.073820   14.648267    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.558939    4.905348   16.959218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139271    2.439205   16.956472    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.677280    4.903444   17.037666    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261504    2.457303   16.944310    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244602    4.932731   10.012631    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612271    7.372132   10.013671    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683352    4.892877    9.992698    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121546    7.388935    9.915548    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.570326    8.195937   12.332737    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118210    5.737600   12.308973    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.022915    8.196401   12.330106    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.618107    5.729795   12.301834    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041388    6.580818   14.624654    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470943    9.013793   14.639367    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.565432    6.571609   14.633173    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953674    9.011063   14.618813    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701861   -0.000113   17.011288    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963981    7.375619   16.941950    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856889    0.016592   16.931775    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.129734    7.390176   17.015970    ( 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 16:21:24  -186.923487  -2.53
iter:   2 16:24:24  -186.561049  -2.66  -2.36
iter:   3 16:27:25  -186.769356c -3.20  -2.55
iter:   4 16:30:28  -186.073591  -3.73  -2.37
iter:   5 16:33:28  -186.061992  -4.56  -3.06
iter:   6 16:36:25  -186.056239c -4.50  -3.20
iter:   7 16:39:26  -186.054128c -5.03  -3.32
iter:   8 16:42:28  -186.052792c -4.97  -3.43
iter:   9 16:45:26  -186.052539c -5.60  -3.56
iter:  10 16:48:20  -186.052494c -5.67  -3.62
iter:  11 16:51:14  -186.054830c -5.69  -3.68
iter:  12 16:54:08  -186.052029c -5.74  -3.52
iter:  13 16:57:05  -186.052150c -6.12  -3.91
iter:  14 17:00:00  -186.052070c -6.45  -3.95
iter:  15 17:02:57  -186.052097c -6.67  -4.07c
iter:  16 17:05:54  -186.052045c -6.66  -4.15c
iter:  17 17:08:50  -186.052245c -6.57  -4.18c
iter:  18 17:11:43  -186.051946c -6.85  -4.08c
iter:  19 17:14:37  -186.051937c -7.34  -4.37c
iter:  20 17:17:33  -186.051890c -7.31  -4.45c
iter:  21 17:20:30  -186.051890c -7.25  -4.56c
iter:  22 17:23:27  -186.051872c -7.77c -4.67c

Converged after 22 iterations.

Dipole moment: (-32.692915, -1.634097, 0.000658) |e|*Ang

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

Kinetic:       -333.261943
Potential:      +56.510113
External:        +0.000000
XC:             +96.978741
Entropy (-ST):   -3.585218
Local:           -4.486174
--------------------------
Free energy:   -187.844480
Extrapolated:  -186.051872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46840    1.45579
  0   478     -0.44844    1.37323
  0   479     -0.44082    1.34000
  0   480     -0.41951    1.24263

  1   477     -0.39632    1.13083
  1   478     -0.38712    1.08538
  1   479     -0.38219    1.06086
  1   480     -0.37100    1.00498


Fermi level: -0.37000

No gap

Forces in eV/Ang:
  0 Pd    0.01553    0.00558    0.00223
  1 Pd    0.00113   -0.01342   -0.01034
  2 Pd   -0.02012    0.01228   -0.01409
  3 Au    0.03397   -0.00376   -0.08942
  4 Pd    0.02412   -0.01865   -0.17283
  5 Pd    0.02800    0.03456   -0.06388
  6 Pd    0.00029    0.01266   -0.01106
  7 Au    0.00777    0.01706    0.00607
  8 Pd   -0.04797    0.03398   -0.04664
  9 Pd    0.00442    0.02084    0.03141
 10 Pd    0.04402    0.01353   -0.07126
 11 Pd   -0.02069    0.02186    0.02795
 12 Pd   -0.01936   -0.00418    0.00495
 13 Pd   -0.01522    0.00280   -0.00073
 14 Au    0.01527   -0.00303    0.09828
 15 Pd    0.00663    0.02741    0.01967
 16 Pd   -0.00103    0.01281   -0.00872
 17 Pd   -0.00133   -0.00003    0.00881
 18 Au    0.01210   -0.02910   -0.08571
 19 Pd   -0.01045    0.00962    0.01058
 20 Pd   -0.00672    0.01009    0.07678
 21 Pd   -0.02436   -0.04107   -0.02808
 22 Pd    0.02425    0.01959    0.04051
 23 Pd   -0.00626   -0.04650   -0.05480
 24 Pd    0.02059   -0.02563    0.05676
 25 Pd   -0.03834    0.00818    0.03369
 26 Au    0.01313   -0.00620    0.00580
 27 Pd   -0.00220   -0.05544   -0.03893
 28 Pd    0.01239   -0.00026    0.01813
 29 Pd    0.00895    0.00310    0.01611
 30 Pd   -0.02694   -0.01787    0.01194
 31 Pd   -0.01379    0.00391   -0.00014
 32 Pd    0.00616    0.01654    0.00668
 33 Au   -0.02109    0.01597   -0.09586
 34 Pd   -0.00314    0.01689   -0.00150
 35 Pd   -0.01238   -0.02990   -0.02145
 36 Pd    0.05698    0.02805    0.07333
 37 Pd   -0.01252   -0.00837    0.01656
 38 Pd   -0.07735   -0.02255   -0.05276
 39 Au   -0.02445    0.01789   -0.07268
 40 Pd   -0.02825   -0.00043   -0.07395
 41 Pd    0.04630    0.04482    0.04201
 42 Pd    0.03554   -0.02539    0.05361
 43 Au   -0.02779    0.02902   -0.00363
 44 Pd   -0.00988    0.00368    0.01055
 45 Pd   -0.00827   -0.02553    0.01317
 46 Au   -0.00208    0.01970    0.10500
 47 Pd    0.01354    0.00020    0.00903
 48 Pd   -0.02752    0.00019   -0.01136
 49 Pd    0.02573   -0.00823   -0.01866
 50 Pd    0.01609    0.02682   -0.04080
 51 Au   -0.01088    0.00186   -0.11317
 52 Pd   -0.07333   -0.00777   -0.03102
 53 Au    0.00272    0.00442   -0.00604
 54 Pd    0.06422   -0.00433   -0.03326
 55 Pd    0.02500    0.00433    0.06761
 56 Pd    0.03557   -0.04738    0.11036
 57 Pd    0.00178   -0.03577   -0.01496
 58 Pd   -0.06869   -0.01465    0.03656
 59 Pd    0.04154    0.01649    0.04234
 60 Au    0.01287    0.00140    0.10437
 61 Pd    0.01939    0.01212   -0.01511
 62 Pd    0.00131   -0.00882   -0.00749
 63 Au   -0.02053   -0.02610    0.11198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690933   -0.007520   10.007487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.093532    2.465120    9.995055    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534860   -0.024797    9.992831    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.936249    2.433864    9.900804    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379425    3.289016   12.328152    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960771    0.811458   12.333865    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562720    3.266666   12.308845    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120493    0.816985   12.313533    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559352    1.616801   14.637389    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979520    4.096051   14.632133    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377609    1.639365   14.644615    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791178    4.079207   14.628674    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202582    4.896153   16.956609    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803137    2.438039   16.924151    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.382897    4.910417   17.040679    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954880    2.445103   16.936970    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527888    4.914525    9.986754    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971399    7.398484   10.018964    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.379783    4.949109    9.910337    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806869    7.395515   10.029228    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220868    8.182500   12.318450    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793939    5.732129   12.317588    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376314    8.180761   12.328954    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974946    5.734923   12.322377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365195    6.558443   14.618500    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787916    9.014833   14.631443    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.211435    6.553413   14.639962    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639527    9.024542   14.632738    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365984    0.024451   16.927110    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613221    7.404813   16.961378    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558089   -0.001624   16.930944    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800024    7.375550   16.952884    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355346   -0.020736    9.989818    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830062    2.458802    9.887248    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.901859   -0.003862    9.994697    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301845    2.450945   10.008894    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675268    3.271690   12.312633    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280961    0.817745   12.332435    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218921    3.287910   12.317099    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.795888    0.820384   12.313484    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217142    1.639180   14.629742    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621686    4.080900   14.626043    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.683743    1.622058   14.641796    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.123020    4.077348   14.656437    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560697    4.903874   16.961115    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141580    2.430387   16.959611    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.672912    4.905624   17.072382    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259124    2.456778   16.944240    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.245962    4.936814   10.014258    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612620    7.370176   10.013854    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682430    4.893528    9.984379    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.119588    7.392214    9.879465    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561633    8.193732   12.326523    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117148    5.742793   12.302150    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029655    8.194248   12.323399    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.620250    5.730493   12.309098    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047280    6.575724   14.646033    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471581    9.007481   14.642478    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555741    6.571903   14.643010    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961496    9.017731   14.626806    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703404    0.000077   17.041869    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969487    7.379220   16.936681    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855899    0.019234   16.924509    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.126697    7.387711   17.048743    ( 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 17:27:39  -186.842221  -2.45
iter:   2 17:30:28  -187.407571  -2.61  -2.35
iter:   3 17:33:15  -187.028124  -2.91  -2.30
iter:   4 17:36:01  -186.107549  -3.70  -2.34
iter:   5 17:38:46  -186.095908  -4.41  -3.05
iter:   6 17:41:37  -186.089715c -4.50  -3.13
iter:   7 17:44:26  -186.086305c -4.84  -3.24
iter:   8 17:47:17  -186.084771c -5.04  -3.39
iter:   9 17:50:07  -186.084469c -5.49  -3.48
iter:  10 17:53:00  -186.086977c -5.51  -3.55
iter:  11 17:55:54  -186.084356c -5.51  -3.45
iter:  12 17:58:42  -186.083588c -5.87  -3.67
iter:  13 18:01:32  -186.083328c -6.13  -3.83
iter:  14 18:04:21  -186.083304c -6.51  -3.89
iter:  15 18:07:06  -186.083207c -6.58  -3.97
iter:  16 18:09:57  -186.083244c -6.62  -3.97
iter:  17 18:12:48  -186.083113c -6.60  -4.02c
iter:  18 18:15:38  -186.083019c -6.75  -4.07c
iter:  19 18:18:27  -186.083005c -7.02  -4.24c
iter:  20 18:21:16  -186.083006c -6.87  -4.32c
iter:  21 18:24:06  -186.082989c -7.34  -4.44c
iter:  22 18:26:56  -186.083018c -7.53c -4.46c

Converged after 22 iterations.

Dipole moment: (-33.718685, -1.532056, -0.001582) |e|*Ang

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

Kinetic:       -339.027998
Potential:      +61.248423
External:        +0.000000
XC:             +97.989398
Entropy (-ST):   -3.580456
Local:           -4.502613
--------------------------
Free energy:   -187.873247
Extrapolated:  -186.083018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47521    1.46259
  0   478     -0.45476    1.37853
  0   479     -0.44517    1.33671
  0   480     -0.42520    1.24539

  1   477     -0.39888    1.11836
  1   478     -0.39103    1.07950
  1   479     -0.38613    1.05515
  1   480     -0.37575    1.00328


Fermi level: -0.37509

No gap

Forces in eV/Ang:
  0 Pd    0.01804    0.01275    0.00412
  1 Pd    0.04349    0.00050   -0.00281
  2 Pd    0.00769    0.03247    0.00347
  3 Au   -0.02805    0.01971   -0.03431
  4 Pd   -0.03303    0.01200   -0.07210
  5 Pd   -0.00206    0.00836   -0.05039
  6 Pd    0.00006    0.03972    0.00884
  7 Au    0.00161    0.02011    0.01566
  8 Pd    0.00527    0.06052   -0.03051
  9 Pd   -0.01326   -0.00447   -0.04935
 10 Pd   -0.01527    0.00676   -0.11080
 11 Pd   -0.00575    0.01254   -0.04074
 12 Pd    0.02320    0.02081    0.02752
 13 Pd   -0.00578    0.00840    0.02206
 14 Au   -0.02146    0.01085    0.04353
 15 Pd   -0.00172    0.01231    0.00648
 16 Pd    0.01883   -0.00844   -0.02669
 17 Pd   -0.00465   -0.03330   -0.00656
 18 Au   -0.00832    0.00810   -0.04539
 19 Pd   -0.01673   -0.02853   -0.00777
 20 Pd    0.03083    0.01552    0.03954
 21 Pd   -0.01313   -0.01806    0.00746
 22 Pd   -0.04629   -0.01152    0.05958
 23 Pd   -0.01217   -0.00396    0.01826
 24 Pd   -0.03268   -0.03467    0.00863
 25 Pd   -0.00132   -0.00328    0.05460
 26 Au    0.01687   -0.00885   -0.01009
 27 Pd    0.01439   -0.02115   -0.04466
 28 Pd    0.00966   -0.03201    0.01694
 29 Pd    0.00801   -0.02756    0.02913
 30 Pd   -0.02389    0.00034    0.01704
 31 Pd   -0.00211   -0.00221    0.03180
 32 Pd    0.01819    0.01496   -0.03838
 33 Au   -0.00035   -0.00965   -0.07704
 34 Pd   -0.04301    0.01215   -0.02595
 35 Pd   -0.01814    0.00985    0.00021
 36 Pd    0.00935    0.01682    0.04083
 37 Pd    0.01045   -0.00221    0.01593
 38 Pd    0.02393    0.02040    0.00316
 39 Au   -0.00332   -0.05115   -0.01079
 40 Pd   -0.00490    0.03939   -0.06196
 41 Pd   -0.01661   -0.00799    0.02128
 42 Pd    0.02195    0.02611    0.03945
 43 Au    0.03325    0.00002   -0.01602
 44 Pd   -0.02062    0.01123    0.03672
 45 Pd   -0.01867    0.02434    0.01778
 46 Au    0.01123   -0.01354    0.04331
 47 Pd    0.02311    0.00347    0.00819
 48 Pd   -0.02661   -0.01737   -0.02139
 49 Pd    0.02080    0.00529    0.00096
 50 Pd    0.01342    0.01796   -0.00086
 51 Au    0.00597   -0.00975   -0.02857
 52 Pd   -0.02171   -0.00384    0.01731
 53 Au    0.01214   -0.01674    0.02349
 54 Pd    0.03758   -0.00561    0.00560
 55 Pd    0.01591   -0.01090    0.06100
 56 Pd    0.01692   -0.01522    0.06013
 57 Pd   -0.00025   -0.02079   -0.04508
 58 Pd   -0.00288   -0.00044   -0.01709
 59 Pd   -0.01250   -0.05028    0.00336
 60 Au    0.00165    0.00202    0.05153
 61 Pd   -0.01833   -0.00735    0.02243
 62 Pd    0.00617   -0.03353    0.02321
 63 Au    0.00988    0.00475    0.04770

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692693   -0.006588   10.009850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.094921    2.465343    9.994616    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533823   -0.023490    9.992474    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934611    2.434275    9.883645    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377819    3.289797   12.308028    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961502    0.814550   12.325590    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565929    3.269287   12.305531    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121021    0.819672   12.314337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560599    1.621428   14.633005    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981472    4.097442   14.630985    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377433    1.640228   14.631779    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788180    4.081493   14.627541    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202253    4.896291   16.959891    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802213    2.437350   16.922958    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.382368    4.910743   17.058121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955010    2.446495   16.936259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528628    4.914706    9.982467    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971522    7.397814   10.021496    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.379658    4.950016    9.892831    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805947    7.395739   10.033159    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223592    8.183762   12.325724    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790654    5.728399   12.316141    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373297    8.179544   12.337827    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975199    5.732428   12.320343    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362721    6.552419   14.622510    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784929    9.015652   14.640024    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.212036    6.551479   14.641569    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641143    9.022544   14.627659    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366228    0.023581   16.926047    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612726    7.405437   16.966489    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556427   -0.002583   16.930517    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799365    7.375474   16.956191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355661   -0.019937    9.985047    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830833    2.458958    9.864656    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.900666   -0.002258    9.991832    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301484    2.450053   10.009811    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675991    3.273800   12.318841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281332    0.817613   12.336192    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217173    3.288651   12.312100    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.794938    0.818983   12.304098    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215844    1.642568   14.619941    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622320    4.081557   14.632083    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685445    1.620990   14.651047    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.123379    4.078868   14.661604    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.559481    4.904164   16.965921    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141027    2.429407   16.963000    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.672203    4.904409   17.092954    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259837    2.456709   16.944623    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244910    4.937160   10.013455    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614171    7.369960   10.015400    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682749    4.894903    9.981594    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.119742    7.392673    9.860294    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556899    8.191681   12.325353    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117603    5.744810   12.299935    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035605    8.191573   12.320662    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622560    5.729504   12.317209    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051767    6.572435   14.662166    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471967    9.002642   14.640902    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552325    6.572541   14.645952    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962819    9.015527   14.631004    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703613    0.000369   17.061489    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969696    7.380041   16.936956    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856161    0.017222   16.922778    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.126884    7.387769   17.068736    ( 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 18:31:03  -186.386810  -2.85
iter:   2 18:33:53  -187.470026  -2.98  -2.57
iter:   3 18:36:45  -186.262100  -3.22  -2.27
iter:   4 18:39:33  -186.104823  -4.19  -2.74
iter:   5 18:42:18  -186.100802c -4.66  -3.24
iter:   6 18:45:05  -186.097129c -4.99  -3.32
iter:   7 18:47:50  -186.095692c -5.10  -3.46
iter:   8 18:50:24  -186.095420c -5.68  -3.60
iter:   9 18:53:09  -186.095531c -5.86  -3.66
iter:  10 18:55:56  -186.095873c -5.79  -3.70
iter:  11 18:58:42  -186.094947c -5.74  -3.66
iter:  12 19:01:30  -186.094668c -6.50  -4.03c
iter:  13 19:04:17  -186.094593c -6.79  -4.07c
iter:  14 19:07:05  -186.094513c -6.62  -4.15c
iter:  15 19:09:54  -186.094401c -6.76  -4.24c
iter:  16 19:12:42  -186.094345c -7.10  -4.34c
iter:  17 19:15:32  -186.094360c -7.36  -4.41c
iter:  18 19:18:20  -186.094356c -7.52c -4.51c

Converged after 18 iterations.

Dipole moment: (-34.024234, -1.653514, -0.001107) |e|*Ang

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

Kinetic:       -343.726504
Potential:      +65.180462
External:        +0.000000
XC:             +98.744245
Entropy (-ST):   -3.575865
Local:           -4.504625
--------------------------
Free energy:   -187.882288
Extrapolated:  -186.094356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47840    1.46225
  0   478     -0.45791    1.37799
  0   479     -0.44803    1.33488
  0   480     -0.42989    1.25209

  1   477     -0.40044    1.10991
  1   478     -0.39362    1.07611
  1   479     -0.38843    1.05030
  1   480     -0.37867    1.00152


Fermi level: -0.37837

No gap

Forces in eV/Ang:
  0 Pd    0.00360    0.00466    0.01352
  1 Pd    0.02903    0.01088    0.00432
  2 Pd    0.01320    0.01767    0.01064
  3 Au   -0.02481    0.01977    0.00119
  4 Pd   -0.01709    0.00704   -0.02980
  5 Pd   -0.00975   -0.00930   -0.04498
  6 Pd   -0.02022    0.03835    0.00517
  7 Au   -0.00890   -0.00241    0.03594
  8 Pd    0.01623    0.03431   -0.00755
  9 Pd   -0.01187   -0.01323   -0.04294
 10 Pd   -0.01280    0.00201   -0.06710
 11 Pd   -0.00788   -0.00813   -0.03950
 12 Pd    0.02161    0.01697    0.01938
 13 Pd   -0.00633    0.00615   -0.00884
 14 Au   -0.02222   -0.00031   -0.01759
 15 Pd    0.00721   -0.00261   -0.01939
 16 Pd    0.01140   -0.00280   -0.01873
 17 Pd   -0.00594   -0.02244   -0.00354
 18 Au   -0.00587    0.01289   -0.00056
 19 Pd   -0.00907   -0.02472    0.00452
 20 Pd    0.00944    0.00759   -0.00144
 21 Pd    0.00296    0.01108    0.00321
 22 Pd   -0.02909   -0.00635    0.02855
 23 Pd   -0.01281    0.01411    0.01439
 24 Pd   -0.02120   -0.02208    0.00869
 25 Pd    0.01255   -0.00445    0.03119
 26 Au    0.00520    0.00747   -0.00227
 27 Pd    0.01152    0.00055   -0.01532
 28 Pd    0.00413   -0.02295   -0.01308
 29 Pd    0.01282   -0.03023    0.01303
 30 Pd   -0.00481    0.01763    0.00373
 31 Pd   -0.00189   -0.00851    0.02444
 32 Pd    0.01035    0.00730   -0.04503
 33 Au   -0.00084   -0.00599   -0.02196
 34 Pd   -0.02485   -0.00275   -0.02200
 35 Pd   -0.00544    0.02278    0.01138
 36 Pd    0.00560    0.00666    0.01255
 37 Pd    0.01587   -0.00735   -0.00066
 38 Pd    0.02945    0.01692    0.00654
 39 Au    0.00991   -0.02524    0.00289
 40 Pd   -0.00912    0.01846   -0.01074
 41 Pd   -0.02004   -0.01680    0.01369
 42 Pd    0.01391    0.02155    0.01165
 43 Au    0.03054   -0.00052   -0.02359
 44 Pd   -0.01264    0.01212    0.02422
 45 Pd   -0.00961    0.03211    0.01557
 46 Au    0.01508   -0.01390   -0.00500
 47 Pd    0.00435   -0.00612    0.00507
 48 Pd   -0.01321   -0.01322   -0.00826
 49 Pd    0.00772    0.00486    0.01808
 50 Pd    0.00667    0.00852    0.02657
 51 Au    0.01104   -0.01695    0.02693
 52 Pd    0.01234    0.00543    0.00582
 53 Au    0.00650   -0.03138    0.02613
 54 Pd    0.00580   -0.00918    0.01055
 55 Pd    0.00536   -0.00406    0.02247
 56 Pd    0.00212   -0.00519    0.01710
 57 Pd   -0.00140    0.01292   -0.02650
 58 Pd    0.01423   -0.00947   -0.01427
 59 Pd   -0.02470   -0.03079    0.00205
 60 Au   -0.00840    0.00021    0.00301
 61 Pd   -0.02640   -0.01681    0.02868
 62 Pd    0.00249   -0.01303    0.00968
 63 Au    0.01121    0.01046   -0.00600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693464   -0.005896   10.012288    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098279    2.466701    9.995227    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534976   -0.021335    9.993771    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.932038    2.436800    9.880018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375929    3.290438   12.298515    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960471    0.814440   12.317961    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564296    3.274054   12.304636    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120046    0.819814   12.318725    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562844    1.625989   14.631335    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980821    4.096426   14.626644    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376032    1.640532   14.621615    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786272    4.081286   14.623435    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204395    4.898197   16.962674    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801131    2.437935   16.921121    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379874    4.910580   17.059630    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956085    2.446476   16.933461    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530004    4.914664    9.979466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970717    7.395270   10.021941    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.379034    4.951166    9.888989    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804796    7.393152   10.035052    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224820    8.184877   12.326948    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790204    5.729029   12.315775    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369796    8.178729   12.342811    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973793    5.733464   12.320788    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360244    6.548184   14.625118    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785616    9.015428   14.645734    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.212376    6.551898   14.642181    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642695    9.022448   14.625256    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366702    0.020881   16.923747    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614245    7.402127   16.969062    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555658   -0.000664   16.930567    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798895    7.374348   16.959584    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356919   -0.018817    9.978771    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830450    2.458493    9.857518    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.897707   -0.002323    9.988811    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300934    2.452489   10.011566    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.676981    3.274948   12.321461    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283257    0.816778   12.336792    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219599    3.290273   12.310870    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796018    0.816838   12.301130    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214386    1.645009   14.616875    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.620667    4.080091   14.635695    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687408    1.622813   14.654785    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.126337    4.079723   14.661001    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.557661    4.905650   16.969543    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139815    2.432902   16.965581    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.674054    4.902684   17.096723    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260357    2.455796   16.945236    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243169    4.935767   10.012551    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.615430    7.370379   10.018132    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683613    4.896284    9.984300    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121085    7.390628    9.859416    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557025    8.191578   12.324916    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118272    5.742108   12.301784    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037823    8.189379   12.320615    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623866    5.728983   12.321328    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053359    6.570604   14.668532    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471951    9.003104   14.638317    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552722    6.571308   14.645655    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960440    9.012169   14.632936    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702496    0.000446   17.066229    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966755    7.378320   16.940297    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856563    0.015481   16.923029    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.128022    7.388746   17.072447    ( 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 19:22:21  -186.173796  -3.31
iter:   2 19:25:09  -186.148883  -3.69  -2.88
iter:   3 19:27:56  -186.178998c -4.15  -3.03
iter:   4 19:30:44  -186.104241c -4.61  -2.84
iter:   5 19:33:33  -186.101762c -5.33  -3.44
iter:   6 19:36:21  -186.100770c -5.36  -3.57
iter:   7 19:39:07  -186.100197c -5.55  -3.70
iter:   8 19:41:58  -186.100099c -6.03  -3.84
iter:   9 19:44:49  -186.100181c -6.36  -3.94
iter:  10 19:47:40  -186.100764c -6.16  -3.92
iter:  11 19:50:31  -186.099935c -6.32  -3.84
iter:  12 19:53:22  -186.099966c -6.75  -4.16c
iter:  13 19:56:12  -186.099936c -7.05  -4.23c
iter:  14 19:59:02  -186.099946c -7.23  -4.28c
iter:  15 20:01:49  -186.099932c -7.16  -4.35c
iter:  16 20:04:37  -186.100000c -7.04  -4.34c
iter:  17 20:07:27  -186.099900c -7.38  -4.33c
iter:  18 20:10:15  -186.099896c -7.63c -4.62c

Converged after 18 iterations.

Dipole moment: (-33.823282, -1.837405, -0.001503) |e|*Ang

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

Kinetic:       -344.293217
Potential:      +65.620918
External:        +0.000000
XC:             +98.872703
Entropy (-ST):   -3.573980
Local:           -4.513310
--------------------------
Free energy:   -187.886886
Extrapolated:  -186.099896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47796    1.45928
  0   478     -0.45762    1.37543
  0   479     -0.44814    1.33402
  0   480     -0.43160    1.25861

  1   477     -0.40021    1.10724
  1   478     -0.39334    1.07317
  1   479     -0.38830    1.04809
  1   480     -0.37877    1.00049


Fermi level: -0.37868

No gap

Forces in eV/Ang:
  0 Pd   -0.00064    0.00032    0.02354
  1 Pd    0.00609    0.00125    0.01279
  2 Pd    0.00075    0.00586    0.01215
  3 Au   -0.00178    0.01134   -0.00630
  4 Pd    0.00011    0.00110   -0.00691
  5 Pd   -0.00284   -0.00836   -0.02651
  6 Pd   -0.00720    0.00167   -0.00686
  7 Au   -0.00000   -0.00763    0.02347
  8 Pd    0.01023   -0.00081   -0.00012
  9 Pd   -0.00297   -0.01006   -0.02729
 10 Pd   -0.00739   -0.00160   -0.03170
 11 Pd   -0.00044   -0.00498   -0.02812
 12 Pd    0.00287    0.00670    0.00782
 13 Pd   -0.00847    0.00631   -0.02771
 14 Au   -0.00431   -0.00792   -0.03027
 15 Pd    0.01032   -0.00487   -0.02665
 16 Pd    0.00590    0.00438   -0.01653
 17 Pd    0.00007   -0.00359   -0.00264
 18 Au   -0.00010    0.00134    0.00095
 19 Pd   -0.00409   -0.00356    0.01467
 20 Pd   -0.00806    0.00323   -0.00726
 21 Pd    0.00260    0.01438    0.00932
 22 Pd   -0.00072   -0.00312    0.01416
 23 Pd    0.00090    0.01208    0.00499
 24 Pd    0.00036    0.00277    0.00906
 25 Pd    0.00532   -0.00750    0.01824
 26 Au   -0.00650    0.00817    0.00968
 27 Pd   -0.00021    0.00649   -0.00036
 28 Pd   -0.00054   -0.00993   -0.02601
 29 Pd    0.00903   -0.01398    0.00603
 30 Pd    0.00080    0.01121   -0.00712
 31 Pd   -0.00473   -0.00448    0.01174
 32 Pd    0.00862    0.00220   -0.03288
 33 Au   -0.00605   -0.00055   -0.00676
 34 Pd   -0.00574   -0.00333   -0.01240
 35 Pd    0.00057    0.00918    0.01216
 36 Pd   -0.00370   -0.01092    0.00602
 37 Pd    0.00418   -0.00519   -0.00065
 38 Pd    0.00738    0.00395    0.00736
 39 Au    0.00453   -0.00259   -0.01397
 40 Pd    0.00116   -0.00327    0.00991
 41 Pd   -0.00993   -0.00721    0.00720
 42 Pd    0.00115    0.00344    0.00533
 43 Au    0.00641   -0.00314    0.00767
 44 Pd   -0.00759    0.00583    0.01174
 45 Pd   -0.00047    0.01565    0.00770
 46 Au    0.01241   -0.00552   -0.00917
 47 Pd   -0.00637   -0.00631    0.00612
 48 Pd   -0.00610   -0.00446   -0.00168
 49 Pd    0.00453    0.00173    0.01926
 50 Pd    0.00139    0.00756    0.02638
 51 Au    0.00133   -0.00877    0.03486
 52 Pd    0.01064    0.00486    0.00576
 53 Au    0.00062    0.00223    0.01934
 54 Pd   -0.00191   -0.00108    0.01221
 55 Pd   -0.00352    0.00413    0.01016
 56 Pd   -0.00289    0.00367   -0.01248
 57 Pd    0.00073    0.00884   -0.01557
 58 Pd    0.00872   -0.00084   -0.00322
 59 Pd   -0.00923   -0.00687    0.00666
 60 Au   -0.00120   -0.00583   -0.01328
 61 Pd   -0.01172   -0.01008    0.02529
 62 Pd   -0.00245    0.00113   -0.00091
 63 Au    0.00105    0.00512   -0.01268

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.000    60.000   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    281.376   281.376   1.1% |
Hamiltonian:                                33.596     0.149   0.0% |
 Atomic:                                     4.043     2.132   0.0% |
  XC Correction:                             1.911     1.911   0.0% |
 Calculate atomic Hamiltonians:             22.772    22.772   0.1% |
 Communicate:                                0.035     0.035   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 6.508     6.508   0.0% |
LCAO initialization:                       279.394     0.412   0.0% |
 LCAO eigensolver:                          12.062     0.007   0.0% |
  Calculate projections:                     0.198     0.198   0.0% |
  DenseAtomicCorrection:                     0.156     0.156   0.0% |
  Distribute overlap matrix:                 0.033     0.033   0.0% |
  Orbital Layouts:                           3.155     3.155   0.0% |
  Potential matrix:                          8.351     8.351   0.0% |
  Sum over cells:                            0.162     0.162   0.0% |
 LCAO to grid:                             264.528   264.528   1.1% |
 Set positions (LCAO WFS):                   2.391     0.543   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.381     1.381   0.0% |
  ST tci:                                    0.381     0.381   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.899     0.899   0.0% |
Redistribute:                                0.094     0.094   0.0% |
SCF-cycle:                               24194.224   995.261   4.0% |-|
 Davidson:                               20797.051  4014.337  16.1% |-----|
  Apply H:                                1621.809  1586.568   6.4% |--|
   HMM T:                                   35.241    35.241   0.1% |
  Subspace diag:                          3169.991     0.054   0.0% |
   calc_h_matrix:                         2212.248   620.717   2.5% ||
    Apply H:                              1591.531  1553.233   6.2% |-|
     HMM T:                                 38.298    38.298   0.2% |
   diagonalize:                             71.429    71.429   0.3% |
   rotate_psi:                             886.260   886.260   3.6% ||
  calc. matrices:                         7089.979  3869.887  15.5% |-----|
   Apply H:                               3220.092  3147.537  12.6% |----|
    HMM T:                                  72.555    72.555   0.3% |
  diagonalize:                            3096.836  3096.836  12.4% |----|
  rotate_psi:                             1804.098  1804.098   7.2% |--|
 Density:                                 1560.061     0.011   0.0% |
  Atomic density matrices:                   3.799     3.799   0.0% |
  Mix:                                     640.585   640.585   2.6% ||
  Multipole moments:                         0.172     0.172   0.0% |
  Pseudo density:                          915.494   915.483   3.7% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              769.783     3.944   0.0% |
  Atomic:                                   96.212    52.468   0.2% |
   XC Correction:                           43.744    43.744   0.2% |
  Calculate atomic Hamiltonians:           513.736   513.736   2.1% ||
  Communicate:                               1.461     1.461   0.0% |
  Poisson:                                   1.887     1.887   0.0% |
  XC 3D grid:                              152.544   152.544   0.6% |
 Orthonormalize:                            72.068     0.004   0.0% |
  calc_s_matrix:                            12.765    12.765   0.1% |
  inverse-cholesky:                          0.922     0.922   0.0% |
  projections:                              39.978    39.978   0.2% |
  rotate_psi_s:                             18.400    18.400   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      92.868    92.868   0.4% |
-------------------------------------------------------------------
Total:                                             24942.452 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:11:06 2023
