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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 11:37:59 2023
Arch:   x86_64
Pid:    5681
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: 252.30 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     PAu    Pd     Au       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Au     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Pd                
                                                            
                Pd    PPd    PPd    AAu    Pd               
           Au    APd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au    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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    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 Au    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 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 11:46:38  -234.846870
iter:   2 11:49:36  -218.062204  -1.31  -1.20
iter:   3 11:52:34  -207.074813  -1.38  -1.27
iter:   4 11:55:32  -226.033129  -0.70  -1.34
iter:   5 11:58:29  -193.049444  -1.21  -1.43
iter:   6 12:01:26  -186.306672  -1.96  -1.77
iter:   7 12:04:22  -185.106460  -2.36  -1.80
iter:   8 12:07:17  -183.162339  -2.06  -1.86
iter:   9 12:10:13  -181.713093  -2.29  -1.94
iter:  10 12:13:09  -181.493292  -2.83  -2.09
iter:  11 12:16:10  -181.345589c -2.98  -2.16
iter:  12 12:19:00  -181.207105c -3.34  -2.27
iter:  13 12:22:03  -181.049303c -2.90  -2.37
iter:  14 12:25:04  -181.041983c -3.65  -2.59
iter:  15 12:28:06  -181.079389c -3.95  -2.66
iter:  16 12:31:06  -181.020827c -4.03  -2.63
iter:  17 12:34:06  -180.980803c -3.95  -2.75
iter:  18 12:37:11  -180.973879c -4.19  -2.97
iter:  19 12:40:14  -180.969920c -4.80  -3.12
iter:  20 12:43:16  -180.969053c -5.05  -3.21
iter:  21 12:46:19  -180.975123c -5.04  -3.29
iter:  22 12:49:20  -180.968261c -4.95  -3.19
iter:  23 12:52:21  -180.965793c -5.30  -3.38
iter:  24 12:55:24  -180.965487c -6.00  -3.55
iter:  25 12:58:25  -180.965563c -6.18  -3.58
iter:  26 13:01:30  -180.965707c -5.91  -3.61
iter:  27 13:04:31  -180.966323c -5.91  -3.68
iter:  28 13:07:35  -180.965965c -6.14  -3.62
iter:  29 13:10:39  -180.965866c -6.64  -3.73
iter:  30 13:13:40  -180.965785c -6.61  -3.83
iter:  31 13:16:35  -180.965931c -6.55  -3.90
iter:  32 13:19:36  -180.965958c -6.68  -3.99
iter:  33 13:22:36  -180.965874c -6.95  -4.12c
iter:  34 13:25:29  -180.965942c -7.13  -4.11c
iter:  35 13:28:28  -180.965820c -7.03  -4.12c
iter:  36 13:31:13  -180.965653c -6.94  -4.28c
iter:  37 13:34:15  -180.965643c -7.41c -4.39c

Converged after 37 iterations.

Dipole moment: (-28.987406, -1.292068, 0.055425) |e|*Ang

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

Kinetic:       -303.933047
Potential:      +37.143219
External:        +0.000000
XC:             +92.026141
Entropy (-ST):   -3.497829
Local:           -4.453041
--------------------------
Free energy:   -182.714557
Extrapolated:  -180.965643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50176    1.44717
  0   470     -0.49600    1.42384
  0   471     -0.47085    1.31547
  0   472     -0.46509    1.28930

  1   469     -0.44686    1.20381
  1   470     -0.43579    1.15016
  1   471     -0.42162    1.08032
  1   472     -0.40267    0.98574


Fermi level: -0.40553

No gap

Forces in eV/Ang:
  0 Pd   -0.13293    0.07667   -0.07011
  1 Pd    0.02868    0.00094    0.06001
  2 Au    0.10081    0.17140   -0.44236
  3 Pd    0.03781    0.11821    0.07481
  4 Pd   -0.44876   -0.04729   -0.06753
  5 Pd   -0.08835    0.07300    0.17948
  6 Pd    0.01489   -0.00349    0.03658
  7 Pd    0.07873    0.08135    0.26673
  8 Pd    0.16676   -0.01920   -0.25923
  9 Pd   -0.02270    0.09958    0.14152
 10 Pd   -0.25245    0.11221    0.18049
 11 Au   -0.73747   -0.02281    0.60978
 12 Au   -0.11360    0.14428    0.59170
 13 Pd   -0.04602   -0.19649   -0.06687
 14 Pd    0.04664   -0.05416   -0.22190
 15 Pd    0.16644    0.00564    0.11514
 16 Pd   -0.14691   -0.02823    0.05896
 17 Pd   -0.16961   -0.14994   -0.08001
 18 Au   -0.10021   -0.03397   -0.62449
 19 Pd    0.21782    0.10800    0.36685
 20 Au   -0.14218    0.17185    0.03304
 21 Pd   -0.12356    0.09232    0.18552
 22 Pd   -0.21557   -0.01392    0.12785
 23 Pd   -0.20970    0.01043    0.26601
 24 Pd    0.09903   -0.10787   -0.20955
 25 Pd   -0.00346    0.43331    0.03254
 26 Pd   -0.17960   -0.00441   -0.04177
 27 Pd   -0.09481    0.07568   -0.00244
 28 Pd    0.02512    0.11731   -0.05481
 29 Pd    0.21281   -0.11271   -0.06185
 30 Pd    0.00689    0.04030   -0.19330
 31 Pd    0.05541   -0.04691   -0.04010
 32 Pd   -0.11658    0.05772   -0.18174
 33 Pd    0.00482   -0.13265   -0.16141
 34 Pd    0.06311   -0.06499   -0.19755
 35 Pd    0.32934    0.00061    0.04671
 36 Au    0.37548   -0.20543   -0.03011
 37 Au    0.13294    0.03940   -0.44322
 38 Au   -0.36109   -0.10297   -0.21972
 39 Pd    0.03848   -0.14483    0.38663
 40 Au    0.47979   -0.00583   -0.00867
 41 Pd    0.04940   -0.06153   -0.18357
 42 Pd    0.20933    0.14037   -0.22035
 43 Pd   -0.00175    0.10489   -0.22993
 44 Au    0.15300    0.17913    0.46593
 45 Pd    0.19377    0.15718    0.08494
 46 Pd   -0.11738   -0.07757    0.12068
 47 Pd    0.01793   -0.06705   -0.21027
 48 Pd    0.13743    0.01744    0.01344
 49 Au    0.00002    0.00241   -0.43122
 50 Pd    0.06476    0.10477    0.09159
 51 Pd    0.06724   -0.35263   -0.10867
 52 Pd    0.11630    0.04871    0.17083
 53 Pd   -0.13565   -0.17219   -0.05432
 54 Pd    0.20919    0.28186    0.05413
 55 Pd    0.03059    0.01321   -0.09240
 56 Au   -0.01626   -0.12769    0.21489
 57 Pd    0.15314   -0.18795   -0.02693
 58 Pd    0.08941   -0.19056   -0.00614
 59 Au   -0.10643   -0.18844    0.43417
 60 Pd   -0.08448   -0.06112   -0.21050
 61 Pd   -0.04821    0.03962    0.04032
 62 Pd    0.02621   -0.13557    0.00062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688979    0.007667    9.992989    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123904    2.457466   10.006001    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549881    0.017140    9.955764    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962346    2.469193   10.007481    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.332453    3.271767   12.310080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949730    0.826424   12.334780    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541289    3.276147   12.320490    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128909    0.827259   12.343505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556476    1.636328   14.607743    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956295    4.105578   14.647817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352085    1.649469   14.651714    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.722346    4.093339   14.694643    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.203499    4.929172   17.009668    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791491    2.437723   16.943811    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.963229    2.451956   16.928308    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556444    4.915308   10.011514    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.943874    7.369293   10.005896    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360368    4.899750    9.991999    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.786073    7.368719    9.937551    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.236640    8.202040   12.353518    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.781876    5.751053   12.320136    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364973    8.200472   12.335385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.937008    5.732476   12.329617    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.356360    6.554035   14.660266    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805997    8.999578   14.612710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214513    6.596323   14.636919    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.615662    9.009923   14.629488    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367848    0.007568   16.950253    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636135    7.383847   16.945016    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.561082   -0.011271   16.944313    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796783    7.376147   16.931168    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382870   -0.004691    9.995990    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.784436    2.463144    9.981826    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865225   -0.013265    9.983859    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289818    2.450874    9.980245    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.735206    3.276557   12.321504    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.321055    0.798581   12.313822    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.228152    3.280436   12.272511    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.759985    0.808827   12.294860    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218706    1.623765   14.672328    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.681601    4.095037   14.632798    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.707212    1.632095   14.615308    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141970    4.109657   14.611630    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539625    4.925234   16.927505    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.136336    2.475285   16.997091    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721648    4.930462   16.958992    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271769    2.449615   16.962566    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216651    4.908039    9.978973    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647366    7.373860   10.001344    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702274    4.914985    9.956878    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127513    7.382593   10.009159    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546525    8.155977   12.305966    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132666    5.738739   12.333915    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.038822    8.174022   12.311400    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.654541    5.762054   12.322245    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055446    6.554313   14.624425    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.469526    8.997596   14.655154    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555114    6.534197   14.630972    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967506    8.991308   14.633052    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.691629   -0.018844   16.993914    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950117    7.366004   16.929448    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859922    0.003962   16.954530    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123657    7.358559   16.950560    ( 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 13:39:10  -190.793352  -1.41
iter:   2 13:41:36  -198.498602  -1.54  -1.86
iter:   3 13:44:02  -186.900421  -1.94  -1.73
iter:   4 13:46:27  -182.526162  -2.56  -1.96
iter:   5 13:48:55  -181.709901  -2.97  -2.28
iter:   6 13:51:28  -181.448965  -3.29  -2.45
iter:   7 13:53:58  -181.371290c -3.35  -2.63
iter:   8 13:56:29  -181.327243c -3.72  -2.74
iter:   9 13:59:01  -181.323386c -3.99  -2.90
iter:  10 14:01:34  -181.318304c -4.55  -2.98
iter:  11 14:04:09  -181.311249c -4.76  -3.04
iter:  12 14:06:42  -181.309595c -4.75  -3.15
iter:  13 14:09:15  -181.310936c -4.85  -3.25
iter:  14 14:11:47  -181.308762c -5.15  -3.28
iter:  15 14:14:19  -181.308304c -5.47  -3.35
iter:  16 14:16:53  -181.307895c -5.59  -3.41
iter:  17 14:19:31  -181.306940c -5.62  -3.44
iter:  18 14:22:07  -181.306216c -5.77  -3.52
iter:  19 14:24:45  -181.305812c -5.84  -3.63
iter:  20 14:27:22  -181.306063c -6.03  -3.68
iter:  21 14:29:58  -181.305605c -5.87  -3.68
iter:  22 14:32:34  -181.305970c -5.98  -3.82
iter:  23 14:35:07  -181.305363c -6.22  -3.73
iter:  24 14:37:41  -181.305373c -6.51  -3.96
iter:  25 14:40:17  -181.305396c -6.90  -4.01c
iter:  26 14:42:50  -181.305558c -6.69  -4.04c
iter:  27 14:45:27  -181.305527c -6.76  -4.07c
iter:  28 14:48:04  -181.305634c -6.93  -4.21c
iter:  29 14:50:40  -181.305604c -7.05  -4.11c
iter:  30 14:53:18  -181.305619c -7.61c -4.30c

Converged after 30 iterations.

Dipole moment: (-32.593869, -1.790725, 0.058195) |e|*Ang

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

Kinetic:       -319.212479
Potential:      +50.107077
External:        +0.000000
XC:             +93.959035
Entropy (-ST):   -3.504382
Local:           -4.407061
--------------------------
Free energy:   -183.057810
Extrapolated:  -181.305619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50508    1.43766
  0   470     -0.49633    1.40162
  0   471     -0.47826    1.32321
  0   472     -0.46918    1.28198

  1   469     -0.45429    1.21212
  1   470     -0.44437    1.16426
  1   471     -0.42945    1.09093
  1   472     -0.40699    0.97886


Fermi level: -0.41122

No gap

Forces in eV/Ang:
  0 Pd    0.02164   -0.00456   -0.05741
  1 Pd    0.01846    0.00002    0.05074
  2 Au    0.00383    0.01132   -0.14847
  3 Pd   -0.00655    0.01299    0.01551
  4 Pd   -0.07312    0.05872    0.05707
  5 Pd   -0.09804   -0.03963   -0.04254
  6 Pd    0.00254    0.02292   -0.00195
  7 Pd    0.17672   -0.03850   -0.03582
  8 Pd   -0.05305    0.05617    0.02825
  9 Pd   -0.14072    0.05324    0.08757
 10 Pd   -0.04905   -0.07810   -0.02251
 11 Au    0.04907    0.10817    0.19197
 12 Au    0.03991    0.03455    0.17236
 13 Pd   -0.00815   -0.13154    0.10020
 14 Pd   -0.02035   -0.00177   -0.11157
 15 Pd    0.02202    0.00617    0.09807
 16 Pd   -0.01027   -0.03298    0.03444
 17 Pd   -0.04912   -0.02217   -0.00887
 18 Au   -0.01665    0.03698   -0.23341
 19 Pd   -0.01565    0.09716   -0.16025
 20 Au   -0.03869    0.01497    0.04011
 21 Pd    0.09175   -0.09359   -0.04124
 22 Pd   -0.00565   -0.03986    0.07692
 23 Pd   -0.05837   -0.01897    0.11050
 24 Pd   -0.08640    0.06178    0.03925
 25 Pd   -0.03366   -0.13685    0.09225
 26 Pd    0.06818    0.06036    0.01313
 27 Pd   -0.04156   -0.00440    0.00846
 28 Pd    0.06405    0.03549   -0.03495
 29 Pd    0.01529   -0.00419   -0.09386
 30 Pd   -0.00452    0.05720   -0.10871
 31 Pd   -0.02364   -0.01838   -0.06523
 32 Pd   -0.06741    0.01228   -0.13706
 33 Pd    0.01080   -0.02351   -0.03841
 34 Pd    0.05758   -0.06793   -0.14035
 35 Pd    0.13464    0.08334   -0.11909
 36 Au   -0.16440    0.01044   -0.00844
 37 Au   -0.03538    0.01042    0.12796
 38 Au    0.07196   -0.02839    0.07148
 39 Pd   -0.01456    0.04025   -0.09412
 40 Au   -0.20155    0.03750    0.06110
 41 Pd    0.13044   -0.08473    0.19861
 42 Pd    0.18001   -0.03005   -0.00041
 43 Pd    0.02727    0.05234   -0.11900
 44 Au    0.03036   -0.00384    0.13020
 45 Pd    0.05128    0.07395    0.02885
 46 Pd    0.02038    0.01713    0.06406
 47 Pd   -0.01893    0.04507   -0.12564
 48 Pd   -0.02183    0.03325    0.00894
 49 Au    0.05020    0.00481   -0.18636
 50 Pd    0.01362   -0.00245    0.05582
 51 Pd   -0.05440   -0.02511    0.03795
 52 Pd   -0.01208   -0.01554   -0.05193
 53 Pd    0.02412    0.00407    0.03404
 54 Pd    0.04457    0.00249   -0.03329
 55 Pd    0.05034    0.04604    0.01092
 56 Au   -0.01590   -0.02884   -0.05410
 57 Pd    0.01798   -0.01884   -0.01426
 58 Pd    0.02112   -0.05543    0.04522
 59 Au    0.04000    0.00111    0.16230
 60 Pd   -0.08865   -0.03889   -0.07635
 61 Pd   -0.03084   -0.05423    0.09527
 62 Pd    0.01658   -0.05836    0.00993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689082    0.008479    9.985473    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126427    2.457484   10.012610    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552029    0.021321    9.931855    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962273    2.472646   10.010469    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.316723    3.277416   12.315201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937432    0.823315   12.333175    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541824    3.278608   12.320902    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.149696    0.824418   12.344135    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553498    1.642178   14.606409    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940428    4.113139   14.659874    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.342365    1.642800   14.652331    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.715111    4.104846   14.726204    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.205943    4.935443   17.038762    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789807    2.419889   16.953687    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961790    2.450834   16.912235    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.561717    4.916083   10.024273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.940227    7.365182   10.010694    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.352059    4.894743    9.989653    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.782525    7.372205    9.901179    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.238650    8.214578   12.342175    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.775184    5.755644   12.325114    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372948    8.191759   12.334026    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.932694    5.727854   12.340269    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.346347    6.552127   14.676977    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.798190    9.004525   14.613439    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.210751    6.588693   14.647623    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.620085    9.016486   14.630217    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.361653    0.008380   16.951143    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.643610    7.389760   16.940233    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.566409   -0.013663   16.932929    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796403    7.383128   16.915899    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381219   -0.007516    9.988128    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.775024    2.465483    9.963637    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866495   -0.018123    9.976870    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297232    2.442289    9.961424    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.755657    3.285734   12.309205    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.309404    0.796210   12.312377    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.226537    3.282257   12.278993    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.761714    0.803940   12.298958    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.217764    1.625711   14.668599    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.667651    4.099061   14.639371    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.722406    1.621721   14.634009    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.165356    4.108756   14.607810    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.542595    4.932788   16.910477    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.142296    2.477931   17.019394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.730608    4.941289   16.963620    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272000    2.450170   16.971679    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214875    4.911848    9.961551    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647319    7.377816   10.002558    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.707796    4.915555    9.928992    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130120    7.384118   10.016868    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541693    8.147174   12.308278    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133329    5.737864   12.331130    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039152    8.171519   12.314213    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.663027    5.767156   12.319511    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061507    6.559603   14.624044    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.467498    8.992236   14.652885    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.559715    6.528905   14.628942    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971361    8.981947   14.637920    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.694205   -0.021950   17.019204    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.938919    7.360680   16.917444    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.855704   -0.001324   16.965700    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125930    7.349818   16.951662    ( 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 14:59:08  -184.337414  -2.07
iter:   2 15:01:51  -192.757803  -1.91  -2.10
iter:   3 15:04:34  -182.483808  -2.35  -1.83
iter:   4 15:07:00  -181.564892  -3.17  -2.32
iter:   5 15:09:34  -181.435980  -3.65  -2.68
iter:   6 15:12:20  -181.401726c -4.10  -2.84
iter:   7 15:15:06  -181.387243c -4.43  -3.00
iter:   8 15:17:51  -181.379395c -4.27  -3.10
iter:   9 15:20:33  -181.380039c -4.77  -3.26
iter:  10 15:23:18  -181.377240c -5.21  -3.26
iter:  11 15:26:03  -181.376383c -5.44  -3.36
iter:  12 15:28:52  -181.375634c -5.55  -3.42
iter:  13 15:31:38  -181.374222c -5.29  -3.52
iter:  14 15:34:29  -181.374473c -5.78  -3.68
iter:  15 15:37:18  -181.374171c -6.23  -3.72
iter:  16 15:40:05  -181.374410c -6.26  -3.78
iter:  17 15:42:52  -181.373757c -6.13  -3.72
iter:  18 15:45:39  -181.373956c -6.30  -3.89
iter:  19 15:48:24  -181.373594c -6.41  -3.92
iter:  20 15:51:11  -181.373613c -6.70  -4.05c
iter:  21 15:53:58  -181.373543c -6.60  -4.12c
iter:  22 15:56:44  -181.373580c -7.01  -4.19c
iter:  23 15:59:30  -181.373523c -6.88  -4.19c
iter:  24 16:02:18  -181.373574c -7.24  -4.32c
iter:  25 16:05:02  -181.373568c -7.61c -4.41c

Converged after 25 iterations.

Dipole moment: (-30.825003, -1.401278, 0.059856) |e|*Ang

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

Kinetic:       -323.797640
Potential:      +53.868273
External:        +0.000000
XC:             +94.782299
Entropy (-ST):   -3.498233
Local:           -4.477383
--------------------------
Free energy:   -183.122685
Extrapolated:  -181.373568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50983    1.43891
  0   470     -0.50028    1.39955
  0   471     -0.48359    1.32717
  0   472     -0.47209    1.27488

  1   469     -0.45795    1.20838
  1   470     -0.44872    1.16383
  1   471     -0.43189    1.08096
  1   472     -0.40832    0.96331


Fermi level: -0.41566

No gap

Forces in eV/Ang:
  0 Pd    0.03441   -0.01840   -0.00358
  1 Pd    0.02261   -0.01136   -0.00813
  2 Au   -0.01278   -0.00954   -0.12080
  3 Pd   -0.01606   -0.02507   -0.01194
  4 Pd    0.08347    0.01362    0.10708
  5 Pd    0.03396   -0.01938   -0.09549
  6 Pd    0.02902   -0.00174   -0.01115
  7 Pd   -0.03330   -0.03247   -0.07692
  8 Pd   -0.06406    0.02944    0.06628
  9 Pd    0.04899   -0.01783    0.02504
 10 Pd    0.04635    0.00008   -0.08093
 11 Au    0.02196    0.01877    0.10146
 12 Au    0.05709   -0.00228    0.12750
 13 Pd    0.02379   -0.07939    0.08351
 14 Pd   -0.02003    0.00913   -0.02137
 15 Pd   -0.01740    0.00390    0.03208
 16 Pd    0.02896   -0.01952    0.02764
 17 Pd    0.01627    0.03188    0.01229
 18 Au   -0.00722   -0.00349   -0.10373
 19 Pd   -0.05423   -0.03246   -0.14002
 20 Au    0.05139   -0.01897   -0.02295
 21 Pd    0.05548   -0.02662   -0.08455
 22 Pd    0.05338   -0.00091    0.04149
 23 Pd    0.01894   -0.03881    0.02293
 24 Pd   -0.03383    0.01835    0.02124
 25 Pd   -0.00546   -0.08354   -0.00300
 26 Pd    0.00353   -0.00919   -0.03787
 27 Pd    0.00559   -0.03092    0.02947
 28 Pd    0.04464    0.00878   -0.00818
 29 Pd   -0.03177    0.02221   -0.04624
 30 Pd    0.00072    0.03469   -0.01854
 31 Pd   -0.00358    0.00508   -0.02116
 32 Pd   -0.00058   -0.00565   -0.00787
 33 Pd   -0.00860    0.00855   -0.01273
 34 Pd   -0.00812   -0.01114   -0.03353
 35 Pd   -0.04978    0.00375   -0.01133
 36 Au    0.02119    0.04117    0.01847
 37 Au   -0.04870    0.04584    0.01070
 38 Au    0.00249    0.05401   -0.01777
 39 Pd   -0.00668    0.02972   -0.04917
 40 Au   -0.03015   -0.01615    0.03976
 41 Pd    0.02119    0.02469    0.10839
 42 Pd   -0.10244   -0.06117    0.04743
 43 Pd    0.01603    0.00403    0.02681
 44 Au   -0.00700   -0.00092    0.07933
 45 Pd    0.00014   -0.00180   -0.01837
 46 Pd    0.02971    0.02489    0.02370
 47 Pd   -0.01821    0.01619   -0.01142
 48 Pd   -0.03617    0.01182   -0.01224
 49 Au    0.00552    0.01236   -0.11655
 50 Pd   -0.01471   -0.01516    0.00857
 51 Pd   -0.00071    0.03700    0.05085
 52 Pd   -0.05221   -0.01326   -0.06630
 53 Pd    0.01430    0.05109    0.01151
 54 Pd   -0.04197   -0.06286   -0.05303
 55 Pd    0.00830   -0.04522    0.01106
 56 Au    0.05433    0.02470    0.00758
 57 Pd   -0.06770    0.07702   -0.05244
 58 Pd   -0.01591    0.05087    0.02567
 59 Au    0.00609    0.02101    0.11502
 60 Pd   -0.03965    0.00714    0.03836
 61 Pd   -0.01225   -0.04878    0.03441
 62 Pd    0.00614    0.01028    0.02324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692683    0.006871    9.982156    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130254    2.456071   10.014103    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551701    0.022465    9.906349    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960447    2.471304   10.010376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.319490    3.280717   12.329935    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937149    0.820274   12.321683    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545722    3.279180   12.319845    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.152801    0.819870   12.336196    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545422    1.647685   14.612824    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941225    4.113951   14.667777    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.343559    1.641248   14.643400    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.711332    4.110857   14.752744    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213267    4.938033   17.067654    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791976    2.402959   16.967033    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959067    2.451305   16.903017    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.562207    4.916859   10.033142    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.941833    7.361222   10.016071    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.350412    4.896249    9.989972    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.779888    7.372723    9.872689    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.233737    8.215240   12.322949    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.778627    5.755743   12.324060    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381834    8.186074   12.324021    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.936756    5.726141   12.349696    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.344247    6.546691   14.686849    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791937    9.007847   14.615162    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208810    6.578146   14.650951    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.620971    9.017467   14.625472    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359782    0.005196   16.955117    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.651809    7.393467   16.937325    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.565376   -0.012300   16.923037    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796407    7.390002   16.907463    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380539   -0.008072    9.982663    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771198    2.465869    9.955643    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865861   -0.019396    9.972065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.299008    2.437702    9.949916    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.757995    3.289226   12.304000    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.310343    0.799436   12.314049    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.220647    3.288828   12.279972    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.760563    0.808526   12.296840    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.216833    1.629263   14.663382    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.661982    4.098327   14.646470    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.730340    1.621058   14.652721    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.161380    4.101578   14.611261    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.545572    4.936368   16.906943    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.144240    2.479695   17.039303    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.734665    4.945509   16.963317    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.275141    2.453038   16.978328    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212108    4.914753    9.953203    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.643542    7.380698   10.001498    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.710305    4.917306    9.902774    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.129497    7.383308   10.020995    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540394    8.146933   12.314804    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127655    5.736187   12.322861    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.040291    8.176134   12.316276    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.661734    5.762538   12.312266    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.064715    6.555746   14.624785    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.473554    8.992852   14.654300    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.553601    6.535765   14.621547    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971137    8.984174   14.642706    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.695217   -0.021398   17.044392    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.929787    7.359480   16.917121    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.852510   -0.008958   16.973917    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.127596    7.347469   16.954943    ( 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 16:09:07  -181.895074  -2.55
iter:   2 16:11:55  -182.211613  -2.81  -2.46
iter:   3 16:14:45  -182.054863c -3.10  -2.40
iter:   4 16:17:33  -181.429366  -3.76  -2.40
iter:   5 16:20:25  -181.417747  -4.52  -3.08
iter:   6 16:23:15  -181.413392c -4.57  -3.20
iter:   7 16:26:02  -181.409865c -5.00  -3.29
iter:   8 16:28:47  -181.409080c -4.98  -3.42
iter:   9 16:31:31  -181.408683c -5.56  -3.53
iter:  10 16:34:14  -181.409293c -5.53  -3.61
iter:  11 16:36:59  -181.410401c -5.56  -3.63
iter:  12 16:39:44  -181.408309c -5.82  -3.53
iter:  13 16:42:28  -181.408044c -6.16  -3.93
iter:  14 16:45:16  -181.407946c -6.58  -3.92
iter:  15 16:48:52  -181.407882c -6.70  -4.04c
iter:  16 16:51:30  -181.407822c -6.77  -4.10c
iter:  17 16:54:14  -181.407760c -6.58  -4.14c
iter:  18 16:56:57  -181.407737c -6.83  -4.12c
iter:  19 16:59:45  -181.407679c -7.26  -4.30c
iter:  20 17:02:28  -181.407666c -7.15  -4.39c
iter:  21 17:05:07  -181.407648c -7.35  -4.52c
iter:  22 17:07:48  -181.407659c -7.68c -4.62c

Converged after 22 iterations.

Dipole moment: (-30.501524, -0.612322, 0.060894) |e|*Ang

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

Kinetic:       -327.719096
Potential:      +57.037353
External:        +0.000000
XC:             +95.523703
Entropy (-ST):   -3.489306
Local:           -4.504965
--------------------------
Free energy:   -183.152312
Extrapolated:  -181.407659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51462    1.44436
  0   470     -0.50455    1.40310
  0   471     -0.48725    1.32823
  0   472     -0.47452    1.27030

  1   469     -0.46108    1.20693
  1   470     -0.45170    1.16167
  1   471     -0.43344    1.07164
  1   472     -0.40938    0.95150


Fermi level: -0.41908

No gap

Forces in eV/Ang:
  0 Pd    0.00586   -0.00882    0.00425
  1 Pd   -0.00554   -0.00049   -0.02874
  2 Au   -0.00990   -0.01899   -0.08329
  3 Pd    0.01693   -0.01184   -0.00013
  4 Pd    0.09333    0.00902    0.03126
  5 Pd    0.01271    0.00250   -0.05795
  6 Pd    0.01703   -0.01826    0.03283
  7 Pd   -0.06280    0.00106   -0.02960
  8 Pd   -0.01072   -0.00812   -0.01716
  9 Pd    0.02923   -0.01115   -0.01327
 10 Pd    0.04357    0.00009   -0.01630
 11 Au    0.05792   -0.02889    0.08740
 12 Au    0.04862   -0.00716    0.06630
 13 Pd    0.03619   -0.03946    0.03419
 14 Pd    0.01321   -0.00484    0.01735
 15 Pd   -0.01752    0.00008    0.00203
 16 Pd    0.01687    0.00299    0.02373
 17 Pd    0.03367    0.01393    0.03925
 18 Au    0.00467   -0.02303   -0.05038
 19 Pd   -0.03261   -0.06007   -0.05596
 20 Au    0.03787   -0.00989   -0.02349
 21 Pd   -0.00488    0.01431   -0.02876
 22 Pd    0.04289    0.01530    0.01618
 23 Pd    0.01508    0.01168   -0.03845
 24 Pd   -0.00273   -0.02273   -0.03761
 25 Pd    0.02090   -0.01181   -0.04038
 26 Pd   -0.03049   -0.03301   -0.07044
 27 Pd    0.01534   -0.01717   -0.00522
 28 Pd    0.00469   -0.00917   -0.00786
 29 Pd   -0.02978    0.02204   -0.01290
 30 Pd    0.01537    0.00203    0.02689
 31 Pd    0.00732    0.00628   -0.01447
 32 Pd    0.01716    0.00541    0.04144
 33 Pd    0.00208    0.01100    0.02670
 34 Pd   -0.02677    0.02417    0.03085
 35 Pd   -0.10131   -0.02803    0.01127
 36 Au    0.05164    0.03347    0.01570
 37 Au   -0.00706    0.00570   -0.02544
 38 Au    0.02826    0.03938   -0.05101
 39 Pd    0.00744    0.02965    0.01321
 40 Au   -0.01398   -0.02688    0.00684
 41 Pd   -0.04934    0.03190    0.02038
 42 Pd   -0.10086   -0.01694    0.02695
 43 Pd   -0.00585   -0.00765    0.03934
 44 Au   -0.01841    0.01134    0.06439
 45 Pd   -0.01291   -0.03609   -0.00496
 46 Pd    0.00708   -0.00029    0.01871
 47 Pd   -0.00194   -0.00838    0.00779
 48 Pd   -0.01890   -0.00942   -0.02813
 49 Au   -0.02912   -0.00885   -0.04928
 50 Pd   -0.02035    0.00122   -0.00705
 51 Pd    0.03620    0.06790   -0.00184
 52 Pd   -0.04143   -0.01933   -0.02689
 53 Pd   -0.01017    0.01808    0.00489
 54 Pd   -0.02611   -0.04006   -0.04016
 55 Pd   -0.02292   -0.03680   -0.02688
 56 Au   -0.00122    0.05129    0.02662
 57 Pd   -0.05367    0.00646   -0.01401
 58 Pd    0.03330    0.06947    0.01630
 59 Au   -0.02802    0.01702    0.05858
 60 Pd    0.00135    0.03207    0.04943
 61 Pd    0.02272   -0.00590    0.00664
 62 Pd   -0.00079    0.02527    0.01534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694992    0.005096    9.979857    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131359    2.455500   10.011845    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550518    0.020859    9.879332    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962305    2.469772   10.010982    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.331154    3.284669   12.341181    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936052    0.818748   12.308302    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549789    3.277228   12.324497    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.149410    0.817650   12.328818    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540062    1.649852   14.612421    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942073    4.114304   14.671375    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.348432    1.638981   14.637758    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.717677    4.111448   14.782456    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.223905    4.939262   17.094426    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797844    2.386845   16.979390    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959704    2.450518   16.898667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.560863    4.917330   10.039590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944198    7.359297   10.022672    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.353048    4.897807    9.995517    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.778891    7.370310    9.846719    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.227357    8.209356   12.304582    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.784068    5.755241   12.321322    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386302    8.184011   12.315630    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.943823    5.726732   12.357952    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.343539    6.546057   14.688357    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787315    9.006898   14.610466    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.210366    6.570361   14.648609    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.617928    9.014433   14.613370    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360017    0.001602   16.955954    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.657216    7.394724   16.933994    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.561610   -0.008966   16.914871    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798631    7.394406   16.904999    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380949   -0.007966    9.976665    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.770252    2.467339    9.954811    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866257   -0.019244    9.972846    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297342    2.437698    9.946100    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.748197    3.288466   12.300817    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.315278    0.805249   12.316688    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.216977    3.292420   12.278477    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.765188    0.815003   12.289593    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.217360    1.635610   14.662256    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.654008    4.094994   14.651626    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.729353    1.623169   14.667154    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.150245    4.096127   14.615829    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.546468    4.938222   16.907699    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.143457    2.482508   17.061073    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.736152    4.944043   16.963510    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277490    2.454217   16.985615    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210386    4.915507    9.947375    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639209    7.381243    9.997157    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.708141    4.916725    9.879662    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126777    7.383478   10.023184    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.544160    8.155292   12.317501    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119441    5.732415   12.315033    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039366    8.180049   12.318482    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.659204    5.755831   12.302918    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063837    6.550101   14.620982    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.475033    8.999631   14.658065    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544309    6.538054   14.616345    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.976945    8.993353   14.648054    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.692072   -0.019211   17.067909    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.924108    7.362658   16.921745    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.853828   -0.013876   16.980512    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.128595    7.348452   16.958689    ( 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 17:11:54  -181.963655  -2.58
iter:   2 17:14:41  -182.095488  -2.77  -2.43
iter:   3 17:17:30  -182.114744c -3.19  -2.49
iter:   4 17:20:15  -181.442269  -3.75  -2.38
iter:   5 17:23:01  -181.436356  -4.65  -3.10
iter:   6 17:25:47  -181.431938c -4.67  -3.20
iter:   7 17:28:35  -181.430344c -4.95  -3.31
iter:   8 17:31:23  -181.429605c -5.19  -3.45
iter:   9 17:34:10  -181.429126c -5.78  -3.56
iter:  10 17:36:57  -181.430615c -5.58  -3.61
iter:  11 17:39:40  -181.429965c -5.65  -3.57
iter:  12 17:42:26  -181.428589c -5.98  -3.63
iter:  13 17:45:13  -181.428697c -6.31  -3.91
iter:  14 17:47:59  -181.428522c -6.60  -3.93
iter:  15 17:50:43  -181.428493c -6.57  -4.01c
iter:  16 17:53:27  -181.428463c -6.63  -4.05c
iter:  17 17:56:13  -181.428360c -6.78  -4.13c
iter:  18 17:58:59  -181.428255c -6.81  -4.17c
iter:  19 18:01:34  -181.428286c -7.27  -4.31c
iter:  20 18:04:17  -181.428218c -7.20  -4.42c
iter:  21 18:06:57  -181.428226c -7.38  -4.51c
iter:  22 18:09:38  -181.428256c -7.72c -4.60c

Converged after 22 iterations.

Dipole moment: (-29.625202, 0.140437, 0.060848) |e|*Ang

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

Kinetic:       -331.571717
Potential:      +60.200731
External:        +0.000000
XC:             +96.201682
Entropy (-ST):   -3.481474
Local:           -4.518216
--------------------------
Free energy:   -183.168993
Extrapolated:  -181.428256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51866    1.45005
  0   470     -0.50746    1.40430
  0   471     -0.48973    1.32759
  0   472     -0.47584    1.26423

  1   469     -0.46370    1.20692
  1   470     -0.45416    1.16084
  1   471     -0.43452    1.06396
  1   472     -0.41020    0.94254


Fermi level: -0.42171

No gap

Forces in eV/Ang:
  0 Pd   -0.01313    0.00125   -0.00031
  1 Pd   -0.00963    0.00958   -0.01328
  2 Au   -0.00539   -0.00725   -0.02445
  3 Pd    0.01861    0.00637    0.01409
  4 Pd    0.04027    0.00109    0.00588
  5 Pd   -0.00238    0.00354   -0.02425
  6 Pd   -0.01212   -0.00413    0.02534
  7 Pd   -0.02215    0.01644   -0.00627
  8 Pd    0.01390   -0.02957   -0.03680
  9 Pd    0.02452   -0.00588   -0.02235
 10 Pd    0.00527    0.00771    0.01423
 11 Au    0.00288   -0.01019    0.03938
 12 Au    0.03006    0.00451    0.02018
 13 Pd    0.02932   -0.01228    0.02247
 14 Pd    0.02028   -0.01807    0.01980
 15 Pd   -0.00547   -0.00617    0.00191
 16 Pd   -0.00234    0.00576    0.00736
 17 Pd    0.01361   -0.00129    0.03284
 18 Au    0.00173   -0.02123   -0.00763
 19 Pd   -0.00878   -0.02458   -0.01964
 20 Au    0.01210    0.00346    0.00459
 21 Pd   -0.02613    0.02542   -0.00003
 22 Pd   -0.01300    0.01634   -0.00846
 23 Pd    0.00965    0.02575   -0.04106
 24 Pd    0.01992   -0.02528   -0.03820
 25 Pd    0.01498    0.02920   -0.02666
 26 Pd   -0.04466   -0.02177   -0.05156
 27 Pd   -0.00666   -0.00766   -0.02452
 28 Pd   -0.02039   -0.00548   -0.02381
 29 Pd   -0.01439    0.01062   -0.01685
 30 Pd    0.01867   -0.01043    0.01854
 31 Pd    0.00544   -0.00238   -0.00994
 32 Pd    0.01930    0.00972    0.02369
 33 Pd    0.01571    0.00656    0.02015
 34 Pd   -0.02343    0.02214    0.03611
 35 Pd   -0.04653   -0.01530    0.00754
 36 Au    0.04207    0.00654    0.00945
 37 Au    0.01367   -0.00576   -0.01737
 38 Au    0.00053   -0.01016   -0.01813
 39 Pd    0.00623   -0.00719    0.04311
 40 Au    0.00925   -0.00057   -0.00747
 41 Pd   -0.03528    0.01679   -0.01070
 42 Pd   -0.04848   -0.00334    0.00041
 43 Pd   -0.01552   -0.01153    0.02381
 44 Au    0.00135   -0.00004    0.02034
 45 Pd   -0.01130   -0.02541    0.00497
 46 Pd   -0.01080   -0.01468    0.02906
 47 Pd    0.00704   -0.01694   -0.00397
 48 Pd    0.00770   -0.01605   -0.03451
 49 Au   -0.02496   -0.01434    0.00798
 50 Pd   -0.01431    0.00727   -0.00464
 51 Pd    0.01903    0.02985    0.00031
 52 Pd   -0.00048   -0.01227   -0.00405
 53 Pd   -0.00753   -0.00443   -0.01723
 54 Pd    0.00498   -0.00525   -0.02851
 55 Pd   -0.02975   -0.00318   -0.03401
 56 Au   -0.00765    0.01784   -0.00223
 57 Pd   -0.01482   -0.00312    0.01058
 58 Pd    0.02141    0.02993    0.01474
 59 Au   -0.00482    0.00205    0.00111
 60 Pd    0.02985    0.02754    0.01386
 61 Pd    0.03114    0.01885   -0.00629
 62 Pd   -0.01463    0.01480   -0.00634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694423    0.004616    9.978633    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130885    2.456511   10.010187    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549442    0.019648    9.867428    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964774    2.470145   10.013010    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.338963    3.286417   12.346463    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934920    0.818156   12.300618    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549345    3.276615   12.328474    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147489    0.818489   12.325006    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539315    1.647395   14.608820    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944705    4.113931   14.670511    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.350065    1.638743   14.637087    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.719796    4.111863   14.797081    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.231224    4.940526   17.106199    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803106    2.379402   16.987222    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961966    2.448045   16.898796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559920    4.916710   10.042754    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944604    7.358988   10.025693    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.354941    4.898134   10.000972    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.778585    7.367413    9.836456    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224023    8.205732   12.294493    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.786999    5.755537   12.321615    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385577    8.185524   12.312271    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.943989    5.728537   12.359888    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.344287    6.548519   14.684903    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787632    9.004371   14.605313    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212130    6.570012   14.645715    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.612187    9.011566   14.603849    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.358679   -0.000619   16.953386    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.656928    7.394833   16.929587    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.558729   -0.006669   16.909196    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801498    7.395058   16.905349    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381413   -0.008431    9.973124    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771839    2.468973    9.955968    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868451   -0.018510    9.974936    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.294472    2.439635    9.947964    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.741192    3.287378   12.299650    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.320283    0.807879   12.318625    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.216964    3.293207   12.277510    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.766793    0.815235   12.286462    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218000    1.636624   14.666026    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.651104    4.094567   14.652928    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.726438    1.625169   14.672430    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.142292    4.093337   14.617399    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.545127    4.937711   16.909988    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.143835    2.482945   17.070590    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.735565    4.941298   16.964274    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277147    2.453044   16.992045    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210506    4.914152    9.944028    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638686    7.379779    9.991634    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.705123    4.914964    9.872418    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124311    7.384226   10.023796    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546678    8.160925   12.319367    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117005    5.729717   12.311414    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.038712    8.181000   12.317087    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.659349    5.753024   12.296148    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060428    6.548521   14.616036    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.475037    9.003181   14.657887    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539839    6.539129   14.615803    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.980786    8.999068   14.651966    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.691503   -0.018255   17.076131    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.925411    7.366547   16.924037    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857663   -0.013650   16.982552    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.127079    7.350034   16.958967    ( 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 18:13:30  -181.586587  -3.07
iter:   2 18:16:13  -181.528892  -3.31  -2.72
iter:   3 18:18:54  -181.447529c -4.14  -2.95
iter:   4 18:21:36  -181.444255c -4.73  -3.15
iter:   5 18:24:24  -181.436089c -5.13  -3.22
iter:   6 18:27:11  -181.434557c -5.25  -3.43
iter:   7 18:29:55  -181.434242c -5.33  -3.57
iter:   8 18:32:41  -181.433904c -5.68  -3.73
iter:   9 18:35:28  -181.433800c -6.18  -3.83
iter:  10 18:38:15  -181.434971c -5.95  -3.90
iter:  11 18:41:01  -181.433988c -6.14  -3.68
iter:  12 18:43:49  -181.433582c -6.44  -3.98
iter:  13 18:46:35  -181.433673c -6.73  -4.15c
iter:  14 18:49:22  -181.433625c -7.10  -4.19c
iter:  15 18:52:10  -181.433573c -7.06  -4.26c
iter:  16 18:54:55  -181.433597c -7.06  -4.35c
iter:  17 18:57:37  -181.433641c -7.11  -4.29c
iter:  18 19:00:22  -181.433501c -7.31  -4.37c
iter:  19 19:03:05  -181.433529c -7.77c -4.63c

Converged after 19 iterations.

Dipole moment: (-29.196111, 0.291367, 0.059017) |e|*Ang

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

Kinetic:       -333.175107
Potential:      +61.535003
External:        +0.000000
XC:             +96.464979
Entropy (-ST):   -3.478785
Local:           -4.519011
--------------------------
Free energy:   -183.172921
Extrapolated:  -181.433529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52056    1.45336
  0   470     -0.50813    1.40260
  0   471     -0.49070    1.32714
  0   472     -0.47603    1.26014

  1   469     -0.46493    1.20768
  1   470     -0.45543    1.16184
  1   471     -0.43544    1.06323
  1   472     -0.41047    0.93852


Fermi level: -0.42278

No gap

Forces in eV/Ang:
  0 Pd   -0.00840    0.00359   -0.00333
  1 Pd   -0.00058    0.00894   -0.00026
  2 Au   -0.00501    0.00401    0.00759
  3 Pd    0.00597    0.00980    0.01933
  4 Pd   -0.00415   -0.00490    0.00294
  5 Pd   -0.00216    0.00675   -0.00267
  6 Pd   -0.01112    0.00429    0.01312
  7 Pd    0.00853    0.01580    0.00042
  8 Pd    0.01473   -0.01091   -0.01933
  9 Pd   -0.00956    0.00376   -0.00698
 10 Pd   -0.01276    0.00546    0.01674
 11 Au   -0.01094    0.00500    0.01884
 12 Au    0.00879    0.00748   -0.00530
 13 Pd    0.00527    0.00896    0.01456
 14 Pd    0.00950   -0.01243    0.00868
 15 Pd   -0.00284   -0.00676   -0.00329
 16 Pd   -0.01221    0.00029   -0.00513
 17 Pd   -0.00345   -0.00293    0.02215
 18 Au   -0.00379   -0.01033    0.01402
 19 Pd    0.00272    0.00411   -0.01557
 20 Au   -0.00784    0.00491    0.01289
 21 Pd   -0.02089    0.01261    0.00809
 22 Pd   -0.02610    0.00604   -0.00753
 23 Pd   -0.00336    0.01849   -0.02412
 24 Pd    0.00804   -0.00616   -0.01870
 25 Pd   -0.00199    0.01866   -0.01274
 26 Pd   -0.01376    0.00162   -0.02538
 27 Pd   -0.01384   -0.00667   -0.02856
 28 Pd   -0.02017    0.00363   -0.02018
 29 Pd   -0.00206    0.00078   -0.01298
 30 Pd    0.00979   -0.01339    0.00509
 31 Pd    0.00243    0.00110   -0.00452
 32 Pd    0.00777    0.00067    0.01163
 33 Pd    0.01213    0.00029    0.01305
 34 Pd   -0.00897    0.00550    0.02091
 35 Pd    0.00493    0.00014    0.01070
 36 Au    0.00472   -0.00437    0.01427
 37 Au    0.00343   -0.01302    0.01721
 38 Au   -0.00708   -0.01055    0.00752
 39 Pd   -0.00215   -0.00802    0.02423
 40 Au   -0.00044    0.00659   -0.00311
 41 Pd   -0.00113    0.00292   -0.01138
 42 Pd    0.01180    0.00518    0.00018
 43 Pd   -0.00933   -0.00668   -0.00605
 44 Au    0.01532   -0.00656   -0.01343
 45 Pd    0.00040   -0.00671    0.00136
 46 Pd   -0.00289   -0.00691    0.02201
 47 Pd   -0.00045   -0.00983   -0.00505
 48 Pd    0.01360   -0.00962   -0.02935
 49 Au    0.00210   -0.00842    0.02115
 50 Pd    0.00206   -0.00070   -0.00147
 51 Pd    0.00056   -0.00507    0.00578
 52 Pd    0.01804    0.00174    0.01461
 53 Pd   -0.00388   -0.01404   -0.02386
 54 Pd    0.01144    0.01279   -0.01015
 55 Pd   -0.00743    0.01366   -0.01990
 56 Au   -0.01528   -0.01003   -0.00329
 57 Pd    0.00949   -0.01438    0.02823
 58 Pd    0.00766   -0.00584    0.00597
 59 Au    0.02434   -0.00666   -0.02281
 60 Pd    0.02669    0.00361   -0.01032
 61 Pd    0.01310    0.00382   -0.00551
 62 Pd   -0.01191    0.00479   -0.02194

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    68.934    68.933   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    295.196   295.196   1.1% |
Hamiltonian:                                43.895     0.166   0.0% |
 Atomic:                                    15.856    14.535   0.1% |
  XC Correction:                             1.321     1.321   0.0% |
 Calculate atomic Hamiltonians:             20.463    20.463   0.1% |
 Communicate:                                0.252     0.252   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 7.074     7.074   0.0% |
LCAO initialization:                       302.914     0.391   0.0% |
 LCAO eigensolver:                          13.603     0.012   0.0% |
  Calculate projections:                     0.206     0.206   0.0% |
  DenseAtomicCorrection:                     0.216     0.216   0.0% |
  Distribute overlap matrix:                 0.051     0.051   0.0% |
  Orbital Layouts:                           3.763     3.763   0.0% |
  Potential matrix:                          9.107     9.107   0.0% |
  Sum over cells:                            0.249     0.249   0.0% |
 LCAO to grid:                             286.318   286.318   1.1% |
 Set positions (LCAO WFS):                   2.602     0.659   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.462     1.462   0.0% |
  ST tci:                                    0.387     0.387   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                1.434     1.434   0.0% |
Redistribute:                                0.109     0.109   0.0% |
SCF-cycle:                               25824.140  1088.847   4.1% |-|
 Davidson:                               22047.469  4292.599  16.0% |-----|
  Apply H:                                1983.716  1941.630   7.3% |--|
   HMM T:                                   42.086    42.086   0.2% |
  Subspace diag:                          3633.365     0.066   0.0% |
   calc_h_matrix:                         2619.717   641.270   2.4% ||
    Apply H:                              1978.447  1929.946   7.2% |--|
     HMM T:                                 48.500    48.500   0.2% |
   diagonalize:                            114.685   114.685   0.4% |
   rotate_psi:                             898.897   898.897   3.4% ||
  calc. matrices:                         8123.708  4175.901  15.6% |-----|
   Apply H:                               3947.807  3861.074  14.4% |-----|
    HMM T:                                  86.732    86.732   0.3% |
  diagonalize:                            2487.451  2487.451   9.3% |---|
  rotate_psi:                             1526.629  1526.629   5.7% |-|
 Density:                                 1732.460     0.014   0.0% |
  Atomic density matrices:                   4.154     4.154   0.0% |
  Mix:                                     655.753   655.753   2.5% ||
  Multipole moments:                         0.212     0.212   0.0% |
  Pseudo density:                         1072.327  1072.315   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              873.874     4.596   0.0% |
  Atomic:                                  171.687   135.206   0.5% |
   XC Correction:                           36.480    36.480   0.1% |
  Calculate atomic Hamiltonians:           518.970   518.970   1.9% ||
  Communicate:                               0.833     0.833   0.0% |
  Poisson:                                   2.104     2.104   0.0% |
  XC 3D grid:                              175.685   175.685   0.7% |
 Orthonormalize:                            81.490     0.004   0.0% |
  calc_s_matrix:                            12.897    12.897   0.0% |
  inverse-cholesky:                          9.220     9.220   0.0% |
  projections:                              41.376    41.376   0.2% |
  rotate_psi_s:                             17.993    17.993   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     218.719   218.719   0.8% |
-------------------------------------------------------------------
Total:                                             26755.343 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:03:55 2023
