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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 11:51:24 2023
Arch:   x86_64
Pid:    89682
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: 255.48 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     Pd    Pd     PPd    Au     Pd       
                                                            
            Au     Au    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PAu    Au     Pd                 
                          Au     Pd     Au     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Pd     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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    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 Pd     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 Au    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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Au     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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     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 Pd    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 Pd     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 11:58:30  -234.846371
iter:   2 12:00:57  -218.146552  -1.33  -1.20
iter:   3 12:03:25  -211.981082  -1.28  -1.27
iter:   4 12:05:51  -227.665305  -0.81  -1.32
iter:   5 12:08:15  -198.105946  -0.99  -1.39
iter:   6 12:10:40  -187.445480  -1.94  -1.75
iter:   7 12:13:04  -183.609930  -2.02  -1.81
iter:   8 12:15:28  -183.039905  -2.46  -1.86
iter:   9 12:17:54  -182.220406  -2.16  -1.95
iter:  10 12:20:19  -182.206239  -2.65  -2.08
iter:  11 12:22:45  -181.731014  -3.05  -2.13
iter:  12 12:25:08  -181.360817  -3.02  -2.22
iter:  13 12:27:42  -181.242198  -3.20  -2.33
iter:  14 12:30:10  -181.180628c -3.32  -2.46
iter:  15 12:33:14  -181.186509c -3.78  -2.56
iter:  16 12:35:46  -181.261186c -3.90  -2.65
iter:  17 12:38:17  -181.124618c -3.84  -2.58
iter:  18 12:40:47  -181.094720c -3.81  -2.81
iter:  19 12:43:20  -181.089890c -4.15  -3.03
iter:  20 12:45:51  -181.086146c -4.89  -3.17
iter:  21 12:48:21  -181.086805c -4.99  -3.24
iter:  22 12:50:52  -181.100317c -4.92  -3.27
iter:  23 12:53:24  -181.084767c -4.90  -3.10
iter:  24 12:55:56  -181.083763c -5.57  -3.47
iter:  25 12:58:26  -181.083884c -5.98  -3.54
iter:  26 13:00:56  -181.083563c -5.93  -3.60
iter:  27 13:03:30  -181.083800c -5.81  -3.67
iter:  28 13:06:04  -181.084447c -6.00  -3.76
iter:  29 13:08:34  -181.083739c -6.36  -3.64
iter:  30 13:11:05  -181.083476c -6.74  -3.88
iter:  31 13:13:34  -181.083556c -6.34  -3.94
iter:  32 13:16:04  -181.083420c -6.52  -4.07c
iter:  33 13:18:37  -181.083411c -6.92  -4.20c
iter:  34 13:21:10  -181.083369c -7.11  -4.29c
iter:  35 13:23:44  -181.083463c -7.18  -4.24c
iter:  36 13:26:16  -181.083268c -7.09  -4.33c
iter:  37 13:28:47  -181.083282c -7.56c -4.56c

Converged after 37 iterations.

Dipole moment: (-29.304662, 0.302614, 0.057307) |e|*Ang

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

Kinetic:       -302.779639
Potential:      +36.262056
External:        +0.000000
XC:             +91.646622
Entropy (-ST):   -3.501197
Local:           -4.461723
--------------------------
Free energy:   -182.833881
Extrapolated:  -181.083282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48932    1.40732
  0   470     -0.47488    1.34539
  0   471     -0.46670    1.30886
  0   472     -0.45052    1.23401

  1   469     -0.44015    1.18443
  1   470     -0.42132    1.09213
  1   471     -0.41023    1.03694
  1   472     -0.40087    0.99016


Fermi level: -0.40284

No gap

Forces in eV/Ang:
  0 Pd   -0.14766    0.04615    0.05615
  1 Pd   -0.16614    0.02931   -0.07513
  2 Au    0.01273    0.12844   -0.63211
  3 Pd   -0.01752    0.08715   -0.09895
  4 Pd   -0.09258    0.17462    0.08929
  5 Pd    0.07504    0.14444    0.05941
  6 Au    0.10949   -0.18808   -0.01680
  7 Pd   -0.27997    0.08537    0.21121
  8 Pd    0.03840    0.09135   -0.08894
  9 Pd    0.07993    0.14286    0.29198
 10 Pd   -0.04061    0.24007    0.01021
 11 Au   -0.25174    0.17166    0.35506
 12 Pd    0.09301    0.11733   -0.10735
 13 Pd   -0.00422   -0.02431   -0.09214
 14 Pd   -0.02774    0.09206   -0.17509
 15 Pd    0.10009    0.02485   -0.16907
 16 Pd    0.11835   -0.04054   -0.03881
 17 Pd   -0.05239    0.14450    0.06383
 18 Pd   -0.16781   -0.16346   -0.04275
 19 Au   -0.11072   -0.24294    0.00824
 20 Pd   -0.10426   -0.03812   -0.02420
 21 Pd   -0.03118    0.00024    0.01603
 22 Pd    0.34431    0.02974    0.09463
 23 Pd   -0.10665   -0.06631    0.13255
 24 Pd   -0.18558   -0.08315   -0.09428
 25 Pd   -0.06578   -0.14630    0.12130
 26 Au   -0.04415   -0.03605   -0.01582
 27 Au    0.12894    0.11530    0.58552
 28 Pd   -0.13498   -0.22912    0.04421
 29 Pd   -0.02577   -0.07446    0.11050
 30 Pd    0.07256   -0.03635   -0.21112
 31 Pd   -0.02909   -0.14350   -0.10417
 32 Au   -0.01057    0.14690   -0.60103
 33 Pd    0.16940   -0.07364   -0.17621
 34 Pd    0.20419   -0.00710    0.06754
 35 Pd   -0.26742   -0.13117    0.06680
 36 Pd    0.27319    0.11691    0.07985
 37 Pd    0.29836    0.16358    0.00987
 38 Au   -0.09378    0.00692    0.19014
 39 Pd    0.03904   -0.09072   -0.09817
 40 Pd    0.09032    0.15069   -0.20284
 41 Pd   -0.03101   -0.01401   -0.51562
 42 Pd   -0.02199    0.10062    0.07208
 43 Pd   -0.00601    0.07337   -0.24647
 44 Au    0.33956    0.17615    0.46370
 45 Pd   -0.01159    0.23623   -0.06136
 46 Au   -0.30162    0.17499    0.47511
 47 Pd    0.07520    0.09866    0.08610
 48 Pd    0.13656   -0.15538   -0.06592
 49 Pd   -0.11258   -0.03417   -0.03266
 50 Pd   -0.07933    0.02547   -0.18515
 51 Au    0.23305    0.00345   -0.02064
 52 Au   -0.24556    0.00678   -0.00293
 53 Pd   -0.07479   -0.07770   -0.08659
 54 Pd   -0.04508   -0.16905    0.02606
 55 Pd    0.00524   -0.16342    0.10071
 56 Pd    0.19406   -0.08067    0.10104
 57 Pd    0.14042   -0.06037    0.30672
 58 Pd    0.00974   -0.09022   -0.06952
 59 Au    0.00265   -0.36858    0.45900
 60 Pd   -0.06686   -0.03893   -0.24749
 61 Pd   -0.06292   -0.10782   -0.02571
 62 Pd    0.12088   -0.16998   -0.11310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687506    0.004615   10.005615    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104422    2.460303    9.992487    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541074    0.012844    9.936789    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956813    2.466087    9.990105    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368071    3.293958   12.325761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966069    0.833568   12.322774    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.550750    3.257688   12.315153    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093039    0.827661   12.337954    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543641    1.647383   14.624771    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966558    4.109906   14.662863    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373269    1.662255   14.634686    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.770919    4.112786   14.669171    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224159    4.926477   16.939763    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795672    2.454941   16.941283    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.955791    2.466578   16.932988    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549809    4.917229    9.983093    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970400    7.368062    9.996119    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372090    4.929194   10.006383    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.779313    7.355770    9.995725    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.203786    8.166946   12.317656    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785668    5.730056   12.314413    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374211    8.191265   12.318436    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.992996    5.736842   12.326296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366664    6.546361   14.646920    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777536    9.002050   14.624238    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208280    6.538362   14.645795    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.629207    9.006759   14.632083    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390223    0.011530   17.009050    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620125    7.349204   16.954918    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.537223   -0.007446   16.961548    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803350    7.368481   16.929386    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.374421   -0.014350    9.989583    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.795037    2.472062    9.939897    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881683   -0.007364    9.982379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303926    2.456662   10.006754    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.675530    3.263379   12.323513    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.310827    0.830815   12.324818    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.244694    3.292854   12.317819    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.786716    0.819816   12.335847    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218762    1.629176   14.623848    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642655    4.110689   14.613381    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699170    1.636847   14.582103    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118837    4.105682   14.640874    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539199    4.922081   16.925851    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.154992    2.474987   16.996868    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701113    4.938367   16.944362    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.253345    2.474871   16.998009    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222378    4.924610   10.008610    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647278    7.356578    9.993408    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.691014    4.911327    9.996734    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113103    7.374663    9.981485    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.563105    8.191586   12.314768    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.096480    5.734546   12.316539    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044908    8.183470   12.308174    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.629115    5.716963   12.319439    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052911    6.536650   14.643736    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.490557    9.002298   14.643769    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.553843    6.546955   14.664337    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959539    9.001342   14.626713    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702537   -0.036858   16.996398    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951879    7.368223   16.925748    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858451   -0.010782   16.947927    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.133124    7.355118   16.939188    ( 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 13:32:32  -186.853271  -1.63
iter:   2 13:35:06  -194.082114  -1.72  -1.96
iter:   3 13:37:41  -185.049314  -2.06  -1.80
iter:   4 13:40:17  -182.025377  -2.79  -2.05
iter:   5 13:42:52  -181.545804  -3.23  -2.40
iter:   6 13:45:27  -181.442774  -3.49  -2.58
iter:   7 13:48:01  -181.410666c -3.90  -2.72
iter:   8 13:50:34  -181.383461c -3.71  -2.80
iter:   9 13:53:07  -181.376512c -4.12  -2.95
iter:  10 13:55:41  -181.370500c -4.66  -3.06
iter:  11 13:58:15  -181.368710c -5.04  -3.13
iter:  12 14:00:50  -181.365935c -4.97  -3.19
iter:  13 14:03:26  -181.364965c -4.99  -3.26
iter:  14 14:06:00  -181.363354c -5.21  -3.37
iter:  15 14:08:32  -181.363793c -5.48  -3.47
iter:  16 14:11:09  -181.362685c -5.78  -3.50
iter:  17 14:13:48  -181.363223c -5.73  -3.59
iter:  18 14:16:24  -181.361977c -5.90  -3.58
iter:  19 14:19:00  -181.362104c -6.07  -3.74
iter:  20 14:21:35  -181.361790c -6.33  -3.77
iter:  21 14:24:10  -181.361997c -6.27  -3.86
iter:  22 14:26:48  -181.361950c -5.99  -3.89
iter:  23 14:29:24  -181.362042c -6.45  -3.97
iter:  24 14:31:58  -181.361875c -6.80  -4.06c
iter:  25 14:34:33  -181.361949c -7.21  -4.18c
iter:  26 14:37:10  -181.361960c -7.21  -4.23c
iter:  27 14:39:47  -181.362041c -7.17  -4.27c
iter:  28 14:42:24  -181.362064c -7.26  -4.35c
iter:  29 14:45:02  -181.362165c -7.45c -4.41c

Converged after 29 iterations.

Dipole moment: (-30.167009, 3.024709, 0.055665) |e|*Ang

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

Kinetic:       -318.245922
Potential:      +49.527104
External:        +0.000000
XC:             +93.544909
Entropy (-ST):   -3.499534
Local:           -4.438490
--------------------------
Free energy:   -183.111932
Extrapolated:  -181.362165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49204    1.38932
  0   470     -0.47787    1.32761
  0   471     -0.47183    1.30038
  0   472     -0.45834    1.23787

  1   469     -0.44527    1.17531
  1   470     -0.43165    1.10860
  1   471     -0.42106    1.05603
  1   472     -0.41087    1.00517


Fermi level: -0.40984

No gap

Forces in eV/Ang:
  0 Pd   -0.01434   -0.00043    0.03016
  1 Pd   -0.06709    0.03179   -0.00453
  2 Au   -0.04855   -0.00115   -0.20743
  3 Pd    0.01757    0.04679   -0.07894
  4 Pd    0.12158    0.05523   -0.01884
  5 Pd   -0.06468   -0.07574   -0.10139
  6 Au   -0.07164    0.11265   -0.03273
  7 Pd    0.08511   -0.07914   -0.09994
  8 Pd   -0.05558    0.03060    0.05533
  9 Pd   -0.02974    0.09962    0.12447
 10 Pd   -0.01600    0.00989    0.08779
 11 Au   -0.03490    0.04650    0.14794
 12 Pd    0.06399    0.04264   -0.02836
 13 Pd   -0.01285   -0.02418   -0.04200
 14 Pd    0.03577    0.02208   -0.09000
 15 Pd    0.02109    0.03560   -0.00033
 16 Pd    0.02804   -0.02466   -0.04573
 17 Pd   -0.02102    0.03773    0.00354
 18 Pd   -0.03762   -0.01154   -0.03274
 19 Au   -0.04047    0.03758   -0.17278
 20 Pd   -0.00756   -0.07105    0.06604
 21 Pd    0.03792   -0.01350   -0.02095
 22 Pd   -0.02134   -0.00703    0.08484
 23 Pd   -0.02896   -0.00527    0.07619
 24 Pd   -0.08834   -0.01378    0.01382
 25 Pd   -0.03879   -0.04265   -0.02762
 26 Au    0.07517    0.01385    0.12070
 27 Au   -0.01663   -0.02560    0.24739
 28 Pd   -0.01857   -0.01752    0.01875
 29 Pd    0.01561   -0.03442    0.00120
 30 Pd    0.03328   -0.05058   -0.12671
 31 Pd    0.02450   -0.02018   -0.02393
 32 Au    0.02954    0.02138   -0.20332
 33 Pd    0.04066    0.02100   -0.01695
 34 Pd    0.03791   -0.01163   -0.00047
 35 Pd    0.05120    0.05276   -0.02365
 36 Pd   -0.07988   -0.03081   -0.04952
 37 Pd   -0.09853   -0.00424   -0.02159
 38 Au    0.05279    0.09642   -0.14143
 39 Pd    0.06726    0.06552    0.01133
 40 Pd   -0.02212   -0.04045    0.04102
 41 Pd   -0.01861    0.03433    0.24997
 42 Pd    0.01481   -0.04809   -0.00326
 43 Pd    0.01707    0.04143   -0.06492
 44 Au   -0.08105   -0.02512    0.16868
 45 Pd   -0.01055    0.03222   -0.01136
 46 Au    0.07968   -0.00389    0.12690
 47 Pd    0.01878    0.03854    0.03355
 48 Pd    0.00487   -0.05546   -0.03111
 49 Pd   -0.02263   -0.04566   -0.02412
 50 Pd    0.02077   -0.00403   -0.08308
 51 Au    0.00253   -0.04493   -0.06533
 52 Au    0.09303   -0.05207   -0.03532
 53 Pd   -0.01824   -0.02263   -0.00734
 54 Pd   -0.05709   -0.00699    0.01141
 55 Pd   -0.00411    0.02792    0.01028
 56 Pd   -0.03109   -0.05496    0.08013
 57 Pd    0.02384   -0.03923   -0.08174
 58 Pd    0.06227    0.01022    0.02468
 59 Au   -0.01837    0.06380    0.16562
 60 Pd   -0.00917   -0.04333   -0.09270
 61 Pd    0.02551   -0.03943   -0.01615
 62 Pd    0.00120   -0.03967   -0.02780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683443    0.005341   10.009897    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.094205    2.464317    9.990726    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.535907    0.014868    9.903215    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958466    2.472731    9.979700    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379993    3.303003   12.325169    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960159    0.827595   12.312533    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544645    3.267021   12.311245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097781    0.820321   12.330417    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538125    1.652304   14.629413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964600    4.123339   14.681547    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370815    1.667372   14.644586    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.762835    4.120815   14.691513    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232808    4.933167   16.934822    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794177    2.451854   16.935085    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959291    2.470566   16.920083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.553822    4.921590    9.980224    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.975489    7.364650    9.990401    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368883    4.935795   10.007844    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.772334    7.351753    9.991381    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.197447    8.167040   12.298649    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783083    5.721544   12.321326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377890    8.189773   12.316382    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.996399    5.736562   12.337282    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361669    6.544667   14.657583    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.764638    8.999130   14.624190    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202879    6.531186   14.644766    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.636797    9.007690   14.645193    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390539    0.010625   17.046272    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.615806    7.343424   16.957737    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538521   -0.012508   16.963532    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808253    7.362268   16.911808    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376648   -0.018991    9.985186    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.798134    2.476892    9.907299    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.889026   -0.006270    9.977550    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.311547    2.455254   10.007833    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.676724    3.267028   12.322011    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.306551    0.829359   12.320668    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.238773    3.295125   12.315592    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.790994    0.830616   12.323359    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.226869    1.634917   14.623460    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.641716    4.108731   14.614529    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696588    1.640417   14.601166    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120110    4.102038   14.641720    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.540990    4.927901   16.914529    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.151699    2.475154   17.023327    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699750    4.945895   16.942075    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.257122    2.477371   17.020030    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225719    4.930533   10.013770    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.650105    7.347830    9.988856    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.686620    4.905696    9.993514    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.114076    7.374643    9.969177    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.567290    8.186665   12.307183    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.102675    5.728889   12.312576    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041633    8.179661   12.305910    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622034    5.713357   12.321139    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052543    6.537006   14.646562    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.490362    8.994857   14.654340    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.558836    6.541597   14.660417    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966602    9.000963   14.628283    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.700546   -0.035962   17.022438    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949743    7.362770   16.911331    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860224   -0.016956   16.945707    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.135281    7.347875   16.934213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:48:47  -183.853148  -2.27
iter:   2 14:51:24  -194.656066  -1.90  -2.13
iter:   3 14:54:02  -182.208742  -2.39  -1.80
iter:   4 14:56:39  -181.551218  -3.14  -2.45
iter:   5 14:59:16  -181.453285  -3.78  -2.76
iter:   6 15:01:52  -181.439919c -4.35  -2.99
iter:   7 15:04:29  -181.431641c -4.69  -3.08
iter:   8 15:07:06  -181.427465c -4.63  -3.19
iter:   9 15:09:41  -181.424837c -4.81  -3.32
iter:  10 15:12:14  -181.429791c -5.33  -3.45
iter:  11 15:14:49  -181.424461c -5.49  -3.33
iter:  12 15:17:24  -181.423817c -5.77  -3.53
iter:  13 15:20:02  -181.423163c -5.54  -3.63
iter:  14 15:22:40  -181.423299c -6.04  -3.78
iter:  15 15:25:16  -181.422975c -6.33  -3.85
iter:  16 15:27:53  -181.423460c -6.32  -3.91
iter:  17 15:30:29  -181.422944c -6.33  -3.80
iter:  18 15:33:03  -181.422760c -6.47  -3.87
iter:  19 15:35:39  -181.422608c -6.56  -4.11c
iter:  20 15:38:13  -181.422715c -6.73  -4.22c
iter:  21 15:40:55  -181.422624c -7.12  -4.32c
iter:  22 15:43:28  -181.422736c -7.20  -4.37c
iter:  23 15:46:03  -181.422624c -7.30  -4.33c
iter:  24 15:48:40  -181.422681c -7.58c -4.38c

Converged after 24 iterations.

Dipole moment: (-30.100256, 3.512470, 0.052323) |e|*Ang

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

Kinetic:       -322.517282
Potential:      +52.993192
External:        +0.000000
XC:             +94.338720
Entropy (-ST):   -3.494237
Local:           -4.490193
--------------------------
Free energy:   -183.169800
Extrapolated:  -181.422681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49599    1.38644
  0   470     -0.48128    1.32217
  0   471     -0.47567    1.29683
  0   472     -0.46232    1.23483

  1   469     -0.44806    1.16641
  1   470     -0.43607    1.10759
  1   471     -0.42553    1.05530
  1   472     -0.41460    1.00069


Fermi level: -0.41446

No gap

Forces in eV/Ang:
  0 Pd    0.01975   -0.01553   -0.00873
  1 Pd    0.00922    0.01694   -0.01348
  2 Au   -0.01375   -0.00840   -0.13157
  3 Pd    0.00788    0.01756   -0.01726
  4 Pd    0.02952   -0.04113   -0.00947
  5 Pd   -0.04193   -0.02327   -0.06695
  6 Au    0.05405   -0.00016   -0.00689
  7 Pd    0.06781   -0.01527   -0.04880
  8 Pd   -0.05778   -0.00681    0.01936
  9 Pd   -0.01100    0.00366   -0.00956
 10 Pd    0.01214   -0.07375   -0.02338
 11 Au   -0.01015   -0.02212    0.05228
 12 Pd    0.04846   -0.01894    0.04966
 13 Pd    0.03591   -0.03614    0.02269
 14 Pd   -0.00214   -0.00468    0.00117
 15 Pd   -0.00166    0.02722   -0.00248
 16 Pd   -0.00620   -0.00795   -0.03808
 17 Pd    0.00204   -0.00352   -0.00105
 18 Pd    0.00103    0.01002   -0.04769
 19 Au    0.03207    0.05040   -0.04094
 20 Pd    0.00582   -0.00537    0.06316
 21 Pd    0.00971   -0.03728   -0.01249
 22 Pd   -0.03509   -0.01092    0.03390
 23 Pd    0.00818    0.01076    0.01093
 24 Pd    0.02614    0.02883    0.00786
 25 Pd    0.02097    0.06889   -0.11590
 26 Au   -0.00675    0.01991    0.01424
 27 Au   -0.01551   -0.04242    0.14481
 28 Pd    0.01467    0.03844    0.03170
 29 Pd   -0.00312   -0.00312   -0.00312
 30 Pd   -0.00574   -0.01012   -0.03449
 31 Pd    0.01361    0.00847   -0.01157
 32 Au    0.02387    0.00935   -0.11249
 33 Pd   -0.00940    0.02011   -0.02539
 34 Pd   -0.03454   -0.00141   -0.01613
 35 Pd    0.02859   -0.00466    0.03478
 36 Pd   -0.03436   -0.00841    0.01925
 37 Pd   -0.09656   -0.02763   -0.01684
 38 Au   -0.00973    0.01623   -0.05592
 39 Pd    0.01455    0.04018    0.02263
 40 Pd   -0.02097   -0.06178    0.05050
 41 Pd    0.01358    0.01124    0.20125
 42 Pd   -0.02145   -0.06083    0.01954
 43 Pd   -0.01211   -0.01024    0.04228
 44 Au   -0.04450   -0.01228    0.10437
 45 Pd    0.01557   -0.02906    0.01195
 46 Au    0.04084   -0.01121    0.08126
 47 Pd   -0.01564    0.00066    0.00215
 48 Pd   -0.00983   -0.00403   -0.03757
 49 Pd    0.01385   -0.00625   -0.02441
 50 Pd    0.02787   -0.01483   -0.03427
 51 Au   -0.07213    0.00514   -0.01957
 52 Au    0.01809    0.03747   -0.03491
 53 Pd    0.02138    0.00410    0.01856
 54 Pd    0.00324    0.03433    0.02983
 55 Pd   -0.00544    0.01202   -0.05534
 56 Pd   -0.02963    0.03931   -0.01481
 57 Pd   -0.05522    0.02311   -0.15376
 58 Pd    0.00932    0.04958    0.00645
 59 Au    0.00406    0.03532    0.10229
 60 Pd    0.02133   -0.00998    0.00487
 61 Pd    0.02375   -0.00090   -0.00372
 62 Pd   -0.02278    0.00420    0.01518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683330    0.003788   10.010861    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.089907    2.468680    9.987349    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531937    0.015643    9.864607    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960121    2.478779    9.972075    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388243    3.302241   12.324374    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952345    0.823129   12.299174    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551115    3.269003   12.308511    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107010    0.815929   12.322207    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527811    1.654133   14.633285    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962947    4.130598   14.690366    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371228    1.660866   14.645239    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.755765    4.122398   14.711435    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244237    4.934172   16.939105    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798791    2.445101   16.935059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960127    2.472339   16.913442    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556121    4.927556    9.977139    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977726    7.361740    9.982172    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367407    4.939274   10.008870    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.768122    7.350088    9.982260    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.198563    8.172197   12.285096    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781929    5.716984   12.333120    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380500    8.183721   12.313879    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.995827    5.735127   12.347535    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359868    6.544945   14.664697    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.761557    9.001403   14.624446    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203166    6.537023   14.628522    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.638450    9.010643   14.652398    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.389593    0.005124   17.087850    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.614964    7.344600   16.963918    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538347   -0.015689   16.964898    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810057    7.357952   16.897739    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379264   -0.020947    9.980760    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.802772    2.481564    9.872164    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.892173   -0.003572    9.970259    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.311451    2.454415   10.006533    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.678906    3.266596   12.327115    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.302340    0.828628   12.322558    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.225036    3.293512   12.312324    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.790420    0.837396   12.311923    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.232618    1.642261   14.625703    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.639110    4.100304   14.620497    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697250    1.643366   14.633488    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117279    4.092608   14.645587    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539882    4.929422   16.913877    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.147015    2.475058   17.053532    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701372    4.946860   16.942335    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.261817    2.478359   17.045177    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225471    4.933926   10.016957    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.651069    7.342283    9.980920    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685835    4.902200    9.988345    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117809    7.372702    9.957499    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.560581    8.185472   12.301080    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.105534    5.732160   12.305849    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042751    8.178009   12.306911    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.619244    5.715361   12.326429    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051648    6.537391   14.640537    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487750    8.996869   14.657360    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554068    6.542263   14.639191    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970895    9.007227   14.629214    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.700365   -0.033854   17.052128    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951384    7.358757   16.903952    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863827   -0.020570   16.944032    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.133938    7.344001   16.933385    ( 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 15:52:26  -182.019432  -2.46
iter:   2 15:54:59  -181.929958  -2.80  -2.42
iter:   3 15:57:31  -182.052947c -3.24  -2.54
iter:   4 16:00:03  -181.487899  -3.76  -2.40
iter:   5 16:02:37  -181.469997  -4.48  -2.97
iter:   6 16:05:12  -181.462069c -4.46  -3.14
iter:   7 16:07:45  -181.459765c -4.89  -3.30
iter:   8 16:10:17  -181.458948c -5.11  -3.41
iter:   9 16:12:50  -181.458443c -5.58  -3.49
iter:  10 16:15:23  -181.457909c -5.40  -3.55
iter:  11 16:17:57  -181.463599c -5.40  -3.68
iter:  12 16:20:29  -181.457828c -5.64  -3.40
iter:  13 16:23:03  -181.457570c -6.23  -3.82
iter:  14 16:25:36  -181.457424c -6.51  -3.92
iter:  15 16:28:10  -181.457363c -6.52  -4.01c
iter:  16 16:30:44  -181.457217c -6.54  -4.09c
iter:  17 16:33:17  -181.457416c -6.59  -4.21c
iter:  18 16:35:50  -181.457104c -6.89  -4.06c
iter:  19 16:38:24  -181.457144c -7.31  -4.27c
iter:  20 16:40:56  -181.457087c -7.05  -4.39c
iter:  21 16:43:29  -181.457097c -7.30  -4.50c
iter:  22 16:46:03  -181.457105c -7.58c -4.58c

Converged after 22 iterations.

Dipole moment: (-29.475778, 4.303810, 0.051967) |e|*Ang

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

Kinetic:       -328.243132
Potential:      +57.689748
External:        +0.000000
XC:             +95.349349
Entropy (-ST):   -3.482618
Local:           -4.511760
--------------------------
Free energy:   -183.198415
Extrapolated:  -181.457105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50103    1.39041
  0   470     -0.48464    1.31881
  0   471     -0.47851    1.29104
  0   472     -0.46560    1.23090

  1   469     -0.45015    1.15657
  1   470     -0.43892    1.10138
  1   471     -0.42956    1.05486
  1   472     -0.41784    0.99634


Fermi level: -0.41857

No gap

Forces in eV/Ang:
  0 Pd    0.02326   -0.00920   -0.01262
  1 Pd    0.04756   -0.00107    0.00296
  2 Au    0.01812   -0.00838   -0.05277
  3 Pd    0.01033   -0.01237   -0.00231
  4 Pd   -0.02832   -0.06261   -0.01032
  5 Pd    0.00267   -0.00397   -0.02918
  6 Au    0.03662   -0.01362    0.01201
  7 Pd   -0.01885    0.03165    0.00891
  8 Pd   -0.00482   -0.01626    0.00192
  9 Pd   -0.00794   -0.06024   -0.06404
 10 Pd   -0.00308   -0.07494   -0.03218
 11 Au    0.01637   -0.01784   -0.00298
 12 Pd    0.03067   -0.01117    0.02153
 13 Pd    0.03377   -0.06049    0.04951
 14 Pd   -0.01475   -0.04070    0.02902
 15 Pd   -0.00556    0.00153    0.00410
 16 Pd   -0.02763    0.01288    0.00182
 17 Pd    0.01637   -0.02356    0.02195
 18 Pd    0.02969    0.01395   -0.01813
 19 Au    0.03279    0.03893   -0.03794
 20 Pd    0.00277    0.04039    0.00376
 21 Pd   -0.02734   -0.01682   -0.00302
 22 Pd   -0.00990   -0.00553   -0.04484
 23 Pd    0.00822    0.01883   -0.03683
 24 Pd    0.04071    0.04745   -0.00307
 25 Pd    0.04154    0.03773   -0.02037
 26 Au   -0.01157    0.03407   -0.01578
 27 Au   -0.00478   -0.01988    0.01985
 28 Pd    0.02275    0.03111   -0.01163
 29 Pd   -0.01252    0.02350    0.00790
 30 Pd   -0.00143    0.01356    0.01088
 31 Pd   -0.00465    0.01499   -0.01758
 32 Au   -0.00890   -0.00652   -0.02909
 33 Pd   -0.02964    0.00280   -0.01659
 34 Pd   -0.04060    0.00497    0.00733
 35 Pd   -0.00121   -0.03638    0.04737
 36 Pd    0.03962    0.00807    0.05405
 37 Pd   -0.01677   -0.00970   -0.00338
 38 Au   -0.02900   -0.02564   -0.01944
 39 Pd   -0.02731    0.00331    0.01522
 40 Pd   -0.03618   -0.01408    0.03132
 41 Pd    0.02230   -0.03511    0.06153
 42 Pd   -0.00541   -0.00705    0.01021
 43 Pd   -0.03275   -0.00723    0.02716
 44 Au    0.01663   -0.00306    0.05977
 45 Pd    0.02199   -0.03174    0.00928
 46 Au    0.00111   -0.01826    0.05772
 47 Pd   -0.02517   -0.01042    0.00558
 48 Pd   -0.00215    0.03296   -0.01633
 49 Pd    0.01469    0.01774    0.00942
 50 Pd    0.00844    0.00340   -0.01335
 51 Au   -0.01150    0.06672   -0.03199
 52 Au   -0.03497   -0.03135   -0.03849
 53 Pd    0.00335    0.04188   -0.01026
 54 Pd    0.03435   -0.00325   -0.01470
 55 Pd   -0.01083   -0.01341   -0.01733
 56 Pd   -0.02157    0.07456   -0.01615
 57 Pd   -0.06094    0.03805   -0.01395
 58 Pd   -0.01517    0.02635   -0.00098
 59 Au    0.01521   -0.01636    0.03532
 60 Pd   -0.00675    0.01149    0.00159
 61 Pd    0.00661    0.00926    0.00525
 62 Pd   -0.00604    0.02083   -0.01628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685540    0.002431   10.010258    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.093158    2.470179    9.986748    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532416    0.015058    9.844105    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962083    2.479668    9.968303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388693    3.295846   12.322747    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949925    0.820492   12.290802    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.555783    3.269600   12.308729    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107575    0.817563   12.320097    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524043    1.653348   14.635255    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961189    4.126980   14.687507    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370475    1.650967   14.643223    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.754995    4.121916   14.719162    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.252008    4.934189   16.941788    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803683    2.435548   16.940146    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959130    2.468286   16.913376    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556597    4.929775    9.976583    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.975609    7.362142    9.979667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368584    4.938195   10.012083    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.769767    7.350833    9.977333    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.201758    8.178299   12.273923    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781609    5.719532   12.337312    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378312    8.180099   12.312590    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.994916    5.734071   12.346014    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359641    6.547084   14.663469    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.763687    9.007320   14.624158    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.207451    6.541649   14.622422    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.638817    9.015727   14.654399    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.388784    0.001271   17.105537    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.616907    7.347775   16.964214    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.537002   -0.014302   16.966484    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.811141    7.357614   16.893015    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379652   -0.020262    9.976872    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803188    2.482526    9.855511    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.890390   -0.002421    9.965878    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307668    2.454605   10.007363    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.679583    3.262713   12.333775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.305493    0.829146   12.328893    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218842    3.292306   12.310806    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.787536    0.837611   12.304653    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.231876    1.645316   14.628054    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633795    4.096368   14.625983    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699711    1.640236   14.651719    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116287    4.089061   14.647771    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535885    4.929896   16.915128    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.147327    2.474580   17.071955    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704211    4.944369   16.943151    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.263810    2.476636   17.061461    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222851    4.934380   10.019244    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.651456    7.343722    9.976430    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.686747    4.902665    9.987891    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119858    7.372720    9.951208    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.558451    8.192680   12.294374    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.103050    5.727775   12.298888    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042810    8.182262   12.305436    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621668    5.714761   12.325954    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050030    6.535948   14.637629    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.484355    9.005272   14.657913    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546316    6.546189   14.632228    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971206    9.011785   14.629623    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701857   -0.035095   17.067292    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950492    7.358368   16.900036    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865764   -0.021257   16.943943    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.133251    7.344549   16.930277    ( 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 16:49:49  -181.700072  -2.90
iter:   2 16:52:24  -181.843781  -3.14  -2.62
iter:   3 16:54:58  -181.834268c -3.44  -2.56
iter:   4 16:57:31  -181.477337c -4.10  -2.52
iter:   5 17:00:04  -181.474892c -4.84  -3.28
iter:   6 17:02:37  -181.471236c -4.91  -3.37
iter:   7 17:05:11  -181.470362c -5.18  -3.50
iter:   8 17:07:43  -181.470049c -5.78  -3.64
iter:   9 17:10:19  -181.469933c -5.86  -3.70
iter:  10 17:12:55  -181.471734c -5.71  -3.79
iter:  11 17:15:31  -181.469953c -5.98  -3.55
iter:  12 17:18:05  -181.469594c -6.53  -4.01c
iter:  13 17:20:40  -181.469724c -6.83  -4.09c
iter:  14 17:23:14  -181.469629c -6.94  -4.11c
iter:  15 17:25:48  -181.469595c -6.98  -4.18c
iter:  16 17:28:30  -181.469541c -7.07  -4.28c
iter:  17 17:31:14  -181.469605c -7.18  -4.20c
iter:  18 17:33:55  -181.469446c -7.23  -4.34c
iter:  19 17:36:38  -181.469494c -7.48c -4.51c

Converged after 19 iterations.

Dipole moment: (-28.287465, 4.986045, 0.050978) |e|*Ang

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

Kinetic:       -331.786846
Potential:      +60.673503
External:        +0.000000
XC:             +95.899870
Entropy (-ST):   -3.477985
Local:           -4.517029
--------------------------
Free energy:   -183.208486
Extrapolated:  -181.469494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50356    1.39235
  0   470     -0.48594    1.31536
  0   471     -0.47953    1.28623
  0   472     -0.46708    1.22809

  1   469     -0.45152    1.15319
  1   470     -0.44048    1.09885
  1   471     -0.43155    1.05449
  1   472     -0.41928    0.99318


Fermi level: -0.42064

No gap

Forces in eV/Ang:
  0 Pd    0.01118    0.00734    0.00519
  1 Pd    0.02705   -0.01014    0.02168
  2 Au    0.01215    0.01040   -0.00581
  3 Pd    0.00262   -0.01948    0.00331
  4 Pd   -0.01195   -0.03240   -0.00039
  5 Pd   -0.00968    0.01245   -0.02031
  6 Au    0.00466   -0.03343    0.00985
  7 Pd   -0.02720    0.02786    0.00815
  8 Pd    0.00982    0.00379    0.00203
  9 Pd    0.00371   -0.04544   -0.04386
 10 Pd    0.00306   -0.01289    0.00000
 11 Au   -0.01036   -0.01402   -0.01991
 12 Pd    0.01261   -0.00312    0.01091
 13 Pd    0.01222   -0.04497    0.02661
 14 Pd   -0.00389   -0.03520    0.01264
 15 Pd    0.00137   -0.01538   -0.00946
 16 Pd   -0.00694    0.01362    0.00409
 17 Pd    0.01853   -0.01465    0.01982
 18 Pd    0.01404    0.00729   -0.00655
 19 Au   -0.00006    0.01583    0.00582
 20 Pd    0.01089    0.03093   -0.00514
 21 Pd   -0.00698    0.01209    0.00290
 22 Pd   -0.01653    0.01588   -0.03402
 23 Pd   -0.00297    0.00564   -0.04354
 24 Pd    0.02398    0.01475   -0.01659
 25 Pd    0.02224    0.02586    0.00061
 26 Au   -0.01568   -0.00077   -0.02941
 27 Au   -0.00054   -0.00588   -0.02652
 28 Pd    0.01753    0.01295   -0.01966
 29 Pd   -0.00653    0.01475    0.01382
 30 Pd    0.00051    0.01331    0.01811
 31 Pd   -0.01268    0.01249   -0.02947
 32 Au   -0.01128   -0.00752    0.01324
 33 Pd   -0.00782    0.01540   -0.01573
 34 Pd   -0.00885    0.00397    0.03186
 35 Pd   -0.02040   -0.03950    0.03599
 36 Pd    0.03545    0.02176    0.03420
 37 Pd    0.00947   -0.00480    0.00578
 38 Au    0.00481    0.00072   -0.00187
 39 Pd   -0.02369   -0.00503    0.00703
 40 Pd   -0.01343   -0.00976    0.01225
 41 Pd    0.00664   -0.01830    0.02492
 42 Pd   -0.00470    0.00092    0.01064
 43 Pd   -0.01265   -0.00748    0.00093
 44 Au    0.03242    0.00586    0.01221
 45 Pd    0.01284   -0.01748    0.00599
 46 Au   -0.00775   -0.01386    0.01858
 47 Pd   -0.01123   -0.00942    0.00766
 48 Pd    0.01081    0.01962   -0.01394
 49 Pd   -0.00747    0.00158    0.00556
 50 Pd   -0.01059    0.00757   -0.00190
 51 Au   -0.00654    0.01352    0.01268
 52 Au   -0.01900    0.01372    0.00679
 53 Pd    0.00970    0.00261   -0.00914
 54 Pd    0.01404   -0.01122   -0.01814
 55 Pd   -0.00529   -0.00594   -0.01924
 56 Pd   -0.00679    0.04497   -0.01806
 57 Pd   -0.02752    0.02803   -0.00192
 58 Pd   -0.01501   -0.00017    0.00316
 59 Au    0.00711   -0.04117   -0.00668
 60 Pd   -0.00897    0.01164   -0.00165
 61 Pd    0.00366   -0.00223    0.00740
 62 Pd   -0.00065    0.02326   -0.01572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687666    0.003027   10.011024    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097249    2.469451    9.989575    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533734    0.016202    9.836638    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963121    2.477589    9.967165    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388384    3.290061   12.322024    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947269    0.820700   12.284840    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.556959    3.266322   12.309846    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105112    0.820989   12.319522    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523811    1.653854   14.636633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960905    4.120606   14.681606    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370623    1.646465   14.643449    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.753267    4.120093   14.719467    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.256262    4.934007   16.943892    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806540    2.426723   16.944819    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958685    2.462547   16.914448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.557002    4.928564    9.975283    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.974262    7.363914    9.979157    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.371285    4.936117   10.015582    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.771918    7.352077    9.974857    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.202344    8.182638   12.270310    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783060    5.723805   12.338384    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377190    8.180664   12.312442    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.991861    5.735879   12.341700    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359027    6.548423   14.657766    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.766936    9.010828   14.622028    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211326    6.546236   14.620409    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.637450    9.017083   14.651974    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.388218   -0.000908   17.108283    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.619780    7.350462   16.961777    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.535925   -0.012179   16.968687    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.811704    7.358920   16.893311    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378277   -0.018415    9.971708    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.802061    2.481815    9.851666    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.889069    0.000271    9.962577    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.305603    2.455096   10.011853    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.677692    3.256893   12.340178    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.310134    0.831872   12.334698    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217275    3.291114   12.310987    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.788009    0.838648   12.301050    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229031    1.646128   14.629835    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630309    4.093436   14.629673    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701125    1.637282   14.662754    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115504    4.087669   14.649724    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533284    4.929273   16.915284    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.150756    2.474865   17.079530    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706629    4.941373   16.944152    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.264293    2.474095   17.068952    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220727    4.933459   10.021096    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.652944    7.346409    9.973101    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685871    4.902608    9.988308    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119221    7.373678    9.948732    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.556702    8.195941   12.293841    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.100897    5.728170   12.297706    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044102    8.183555   12.303859    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623737    5.713221   12.323480    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048849    6.535186   14.634157    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482074    9.013202   14.656169    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540586    6.550766   14.628935    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.969786    9.013164   14.630452    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703047   -0.040104   17.071433    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949055    7.359498   16.898231    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867077   -0.021994   16.944809    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.132851    7.347684   16.927222    ( 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 17:40:34  -181.651422  -3.13
iter:   2 17:43:17  -182.267260  -3.15  -2.71
iter:   3 17:45:59  -181.640611  -3.43  -2.37
iter:   4 17:48:39  -181.479432  -4.37  -2.71
iter:   5 17:51:18  -181.477891c -5.05  -3.39
iter:   6 17:53:59  -181.476002c -5.34  -3.46
iter:   7 17:56:43  -181.474716c -5.33  -3.58
iter:   8 17:59:28  -181.474659c -5.65  -3.73
iter:   9 18:02:13  -181.474348c -6.20  -3.84
iter:  10 18:04:58  -181.475283c -5.94  -3.91
iter:  11 18:07:42  -181.474502c -6.24  -3.82
iter:  12 18:10:26  -181.474465c -6.65  -4.08c
iter:  13 18:13:02  -181.474483c -6.98  -4.23c
iter:  14 18:15:48  -181.474462c -6.97  -4.29c
iter:  15 18:18:28  -181.474317c -7.12  -4.41c
iter:  16 18:21:05  -181.474369c -7.20  -4.55c
iter:  17 18:23:45  -181.474295c -7.59c -4.53c

Converged after 17 iterations.

Dipole moment: (-27.369828, 5.340458, 0.050675) |e|*Ang

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

Kinetic:       -332.145800
Potential:      +60.926917
External:        +0.000000
XC:             +95.997764
Entropy (-ST):   -3.476163
Local:           -4.515095
--------------------------
Free energy:   -183.212376
Extrapolated:  -181.474295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50456    1.39362
  0   470     -0.48621    1.31341
  0   471     -0.47968    1.28366
  0   472     -0.46736    1.22611

  1   469     -0.45216    1.15288
  1   470     -0.44109    1.09843
  1   471     -0.43203    1.05340
  1   472     -0.42000    0.99328


Fermi level: -0.42134

No gap

Forces in eV/Ang:
  0 Pd   -0.00191    0.00627    0.00301
  1 Pd    0.00172    0.00100    0.01243
  2 Au    0.00248   -0.00025   -0.00015
  3 Pd   -0.00045   -0.00476   -0.00497
  4 Pd   -0.01004    0.01514   -0.00108
  5 Pd    0.01321   -0.00137    0.00838
  6 Au   -0.01357    0.01335   -0.00074
  7 Pd   -0.00991    0.00302    0.02414
  8 Pd    0.01237   -0.00351   -0.00278
  9 Pd   -0.00888    0.00529   -0.01549
 10 Pd   -0.00313    0.01400   -0.00282
 11 Au    0.00075    0.00900    0.00149
 12 Pd   -0.00364   -0.00271   -0.01200
 13 Pd    0.00321   -0.00816    0.00505
 14 Pd    0.00636   -0.01427    0.00805
 15 Pd   -0.00063   -0.01274    0.00277
 16 Pd   -0.00050    0.00817    0.00691
 17 Pd    0.00685   -0.00083    0.01326
 18 Pd    0.00439    0.00635    0.00189
 19 Au    0.00096   -0.00457   -0.00354
 20 Pd    0.00283    0.00312   -0.00955
 21 Pd   -0.00180    0.01952   -0.00361
 22 Pd   -0.00977   -0.00522   -0.01865
 23 Pd   -0.00785   -0.00486   -0.02174
 24 Pd    0.00020   -0.00694   -0.00427
 25 Pd   -0.00895   -0.01782    0.01956
 26 Au   -0.00650    0.00208   -0.02521
 27 Au   -0.00340   -0.00902   -0.02955
 28 Pd    0.01165   -0.00199   -0.01855
 29 Pd    0.00234   -0.00220    0.00764
 30 Pd    0.00819    0.00032   -0.00102
 31 Pd   -0.00301    0.00218   -0.02246
 32 Au   -0.00617   -0.00444    0.01349
 33 Pd    0.00509    0.00496    0.00239
 34 Pd    0.00854    0.00245    0.02210
 35 Pd   -0.00324    0.01491    0.02287
 36 Pd   -0.00667   -0.00702    0.01557
 37 Pd    0.01043    0.01392    0.01474
 38 Au    0.00325   -0.01096   -0.00086
 39 Pd   -0.00421   -0.00617    0.00497
 40 Pd    0.00130    0.00740    0.00275
 41 Pd   -0.00297   -0.00170    0.00476
 42 Pd   -0.00313    0.01153   -0.00024
 43 Pd    0.00768    0.00120   -0.02557
 44 Au    0.00805   -0.00438    0.00771
 45 Pd    0.00165    0.00010    0.00172
 46 Au    0.00636   -0.01153    0.01164
 47 Pd   -0.00178   -0.00164    0.00029
 48 Pd    0.00465    0.00962   -0.00341
 49 Pd   -0.00174   -0.00620    0.00956
 50 Pd   -0.00610    0.00627    0.00838
 51 Au    0.00483    0.01496   -0.00528
 52 Au    0.00042   -0.01563   -0.00218
 53 Pd   -0.00393    0.00761   -0.01532
 54 Pd   -0.00683   -0.00517   -0.00809
 55 Pd   -0.00340   -0.00482    0.00255
 56 Pd   -0.00265    0.00654   -0.01318
 57 Pd    0.01170   -0.01082    0.02368
 58 Pd   -0.00517   -0.00974    0.00229
 59 Au    0.00764   -0.01398   -0.00821
 60 Pd   -0.00824   -0.00714   -0.01027
 61 Pd   -0.00036   -0.00539    0.01443
 62 Pd   -0.00555    0.00773   -0.01458

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.403    59.403   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    268.897   268.897   1.1% |
Hamiltonian:                                32.519     0.142   0.0% |
 Atomic:                                     5.289     3.866   0.0% |
  XC Correction:                             1.423     1.423   0.0% |
 Calculate atomic Hamiltonians:             20.328    20.328   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.659     6.659   0.0% |
LCAO initialization:                       244.551     0.388   0.0% |
 LCAO eigensolver:                           9.773     0.003   0.0% |
  Calculate projections:                     0.170     0.170   0.0% |
  DenseAtomicCorrection:                     0.098     0.098   0.0% |
  Distribute overlap matrix:                 0.244     0.244   0.0% |
  Orbital Layouts:                           1.301     1.301   0.0% |
  Potential matrix:                          7.856     7.856   0.0% |
  Sum over cells:                            0.101     0.101   0.0% |
 LCAO to grid:                             232.138   232.138   1.0% |
 Set positions (LCAO WFS):                   2.252     0.596   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.213     1.213   0.0% |
  ST tci:                                    0.355     0.355   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.119     1.119   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               22891.898  1575.550   6.7% |--|
 Davidson:                               18935.848  3931.490  16.7% |------|
  Apply H:                                1690.267  1662.927   7.1% |--|
   HMM T:                                   27.340    27.340   0.1% |
  Subspace diag:                          2943.458     0.048   0.0% |
   calc_h_matrix:                         2061.359   526.910   2.2% ||
    Apply H:                              1534.448  1506.416   6.4% |--|
     HMM T:                                 28.033    28.033   0.1% |
   diagonalize:                            101.536   101.536   0.4% |
   rotate_psi:                             780.515   780.515   3.3% ||
  calc. matrices:                         6627.535  3442.401  14.6% |-----|
   Apply H:                               3185.133  3128.603  13.3% |----|
    HMM T:                                  56.530    56.530   0.2% |
  diagonalize:                            2114.962  2114.962   9.0% |---|
  rotate_psi:                             1628.136  1628.136   6.9% |--|
 Density:                                 1523.566     0.010   0.0% |
  Atomic density matrices:                   4.024     4.024   0.0% |
  Mix:                                     569.098   569.098   2.4% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          950.266   950.258   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              789.377     3.061   0.0% |
  Atomic:                                  171.012   137.963   0.6% |
   XC Correction:                           33.050    33.050   0.1% |
  Calculate atomic Hamiltonians:           456.088   456.088   1.9% ||
  Communicate:                               1.290     1.290   0.0% |
  Poisson:                                   1.906     1.906   0.0% |
  XC 3D grid:                              156.019   156.019   0.7% |
 Orthonormalize:                            67.557     0.003   0.0% |
  calc_s_matrix:                            11.205    11.205   0.0% |
  inverse-cholesky:                          2.226     2.226   0.0% |
  projections:                              37.754    37.754   0.2% |
  rotate_psi_s:                             16.368    16.368   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      88.171    88.171   0.4% |
-------------------------------------------------------------------
Total:                                             23586.629 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:24:31 2023
