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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 13:32:20 2023
Arch:   x86_64
Pid:    34513
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 ...

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

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

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.00 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:40:37  -239.495310
iter:   2 13:43:46  -222.841282  -1.32  -1.20
iter:   3 13:47:09  -235.442646  -1.24  -1.27
iter:   4 13:50:16  -208.871777  -1.03  -1.26
iter:   5 13:53:24  -199.675459  -0.88  -1.43
iter:   6 13:56:33  -191.780835  -1.95  -1.74
iter:   7 13:59:43  -187.618842  -2.08  -1.80
iter:   8 14:02:53  -186.658988  -2.35  -1.86
iter:   9 14:06:07  -189.816522  -2.10  -1.93
iter:  10 14:09:28  -185.380330  -2.55  -1.90
iter:  11 14:12:42  -185.192330  -3.05  -2.06
iter:  12 14:15:56  -185.125157c -3.03  -2.12
iter:  13 14:19:10  -185.082043c -3.02  -2.22
iter:  14 14:22:25  -184.981411c -3.26  -2.42
iter:  15 14:25:39  -185.134626c -3.46  -2.48
iter:  16 14:28:52  -184.919362c -3.69  -2.48
iter:  17 14:32:05  -184.833750c -3.84  -2.65
iter:  18 14:35:24  -184.816934c -4.16  -2.87
iter:  19 14:38:43  -184.807830c -4.05  -2.97
iter:  20 14:41:59  -184.803308c -4.74  -3.10
iter:  21 14:45:14  -184.804442c -4.49  -3.15
iter:  22 14:48:31  -184.816764c -4.82  -3.16
iter:  23 14:51:50  -184.798366c -4.91  -3.09
iter:  24 14:55:06  -184.797946c -5.47  -3.39
iter:  25 14:58:21  -184.798034c -5.60  -3.42
iter:  26 15:01:35  -184.798010c -5.41  -3.58
iter:  27 15:04:55  -184.797887c -6.17  -3.75
iter:  28 15:08:14  -184.798105c -5.87  -3.82
iter:  29 15:11:31  -184.797733c -6.42  -3.88
iter:  30 15:14:46  -184.797598c -6.18  -3.91
iter:  31 15:18:01  -184.797653c -6.73  -4.12c
iter:  32 15:21:17  -184.797314c -6.46  -4.18c
iter:  33 15:24:33  -184.797295c -6.84  -4.45c
iter:  34 15:27:52  -184.797293c -7.60c -4.52c

Converged after 34 iterations.

Dipole moment: (-31.203581, 0.146553, -0.004734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -305.183741
Potential:      +37.223483
External:        +0.000000
XC:             +89.141689
Entropy (-ST):   -3.465364
Local:           -4.246042
--------------------------
Free energy:   -186.529975
Extrapolated:  -184.797293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43678    1.42097
  0   476     -0.42097    1.35384
  0   477     -0.40241    1.27016
  0   478     -0.39318    1.22686

  1   475     -0.37594    1.14369
  1   476     -0.35312    1.03057
  1   477     -0.34941    1.01206
  1   478     -0.33058    0.91805


Fermi level: -0.34700

No gap

Forces in eV/Ang:
  0 Au    0.09412   -0.16781   -0.48942
  1 Pd    0.15742    0.04417   -0.12179
  2 Pd    0.04933   -0.03809   -0.04774
  3 Au   -0.21067   -0.00992   -0.43190
  4 Pd   -0.26208    0.16946    0.05653
  5 Pd   -0.01682   -0.03687    0.10282
  6 Pd    0.13334   -0.09143    0.19331
  7 Pd    0.13672    0.04363    0.27497
  8 Pd   -0.13636    0.03142   -0.05705
  9 Pd   -0.37557    0.09264   -0.18998
 10 Au   -0.13111   -0.25272   -0.01243
 11 Au    0.14705    0.17973   -0.01443
 12 Pd    0.06714    0.03786    0.08767
 13 Pd    0.16820   -0.17724    0.18730
 14 Au   -0.12682    0.09617    0.61328
 15 Pd   -0.18921   -0.09207    0.05167
 16 Pd    0.03235    0.05434   -0.06041
 17 Pd    0.04212   -0.15143   -0.05524
 18 Pd   -0.02186    0.30176    0.06696
 19 Pd   -0.01990   -0.14788   -0.03332
 20 Au    0.02103   -0.02174    0.01960
 21 Pd   -0.18251    0.14868   -0.05863
 22 Pd    0.01471   -0.14705    0.20153
 23 Pd    0.26239   -0.11002    0.09113
 24 Pd   -0.10886    0.22036   -0.20165
 25 Pd    0.04061   -0.03003   -0.08395
 26 Pd    0.09123    0.09774    0.05426
 27 Pd    0.00886   -0.09842    0.09683
 28 Pd   -0.00462   -0.08002    0.02404
 29 Pd   -0.11368    0.14161   -0.09669
 30 Pd    0.11743   -0.01520   -0.08510
 31 Pd    0.14447    0.02612   -0.05757
 32 Pd    0.00183   -0.21629    0.04404
 33 Au   -0.12530   -0.08007   -0.63923
 34 Pd   -0.11785   -0.18781   -0.10198
 35 Au    0.11237    0.02309   -0.84250
 36 Au    0.27903   -0.09675    0.23436
 37 Pd   -0.02142   -0.22542    0.38706
 38 Au   -0.09613    0.12726    0.24919
 39 Pd   -0.09942   -0.22318    0.10313
 40 Pd    0.22319   -0.23467    0.10741
 41 Pd    0.06364    0.02087    0.10721
 42 Pd    0.01889    0.00565   -0.06863
 43 Pd    0.20420   -0.10615    0.10966
 44 Pd    0.01461   -0.00875   -0.04753
 45 Pd    0.15218   -0.01661   -0.05875
 46 Au    0.00265   -0.00954    0.39047
 47 Pd   -0.13125   -0.02506   -0.05771
 48 Pd   -0.00745    0.30787   -0.10507
 49 Pd    0.06243   -0.03482   -0.01649
 50 Pd    0.00088    0.19272   -0.19125
 51 Pd   -0.08659    0.07024   -0.13615
 52 Au    0.08960    0.19297    0.01463
 53 Au   -0.00097    0.01475    0.00536
 54 Pd   -0.09284    0.12188    0.03791
 55 Pd   -0.08114    0.21386    0.06879
 56 Pd   -0.08738    0.17592   -0.01010
 57 Pd    0.00663   -0.08482    0.11228
 58 Pd    0.08270   -0.02057    0.19860
 59 Pd   -0.04797   -0.02628   -0.04899
 60 Au   -0.00150   -0.00346    0.42112
 61 Pd   -0.13080    0.00425   -0.06581
 62 Pd   -0.11934   -0.02228   -0.08298
 63 Pd    0.09218    0.13296   -0.12350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711684   -0.016781    9.951058    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136778    2.461789    9.987821    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544733   -0.003809    9.995226    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.937498    2.456380    9.956810    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351121    3.293443   12.322485    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956883    0.815437   12.327115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553135    3.267353   12.336164    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134708    0.823487   12.344330    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526165    1.641390   14.627960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921008    4.104884   14.614667    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364218    1.612976   14.632423    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810799    4.113593   14.632222    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221572    4.918530   16.959265    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812913    2.439648   16.969228    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364648    4.924361   17.011826    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939644    2.448165   16.955665    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543035    4.920178    9.993959    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962777    7.356973    9.994476    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375144    4.944920   10.006696    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794104    7.357328    9.996668    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.216962    8.189067   12.318793    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777843    5.748736   12.310970    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378800    8.176535   12.336986    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984804    5.722866   12.325945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366444    6.575028   14.613500    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800154    9.007362   14.625270    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223981    6.562767   14.639091    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634509    9.000522   14.643349    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376868   -0.008002   16.952901    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622254    7.386277   16.940828    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551544   -0.001520   16.941988    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810541    7.374728   16.944741    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377513   -0.021629   10.004404    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783564    2.449365    9.936077    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852958   -0.018781    9.989802    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.294744    2.459681    9.915750    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.730175    3.266821   12.340269    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281366    0.796582   12.355538    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205245    3.289222   12.341752    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786151    0.796806   12.327145    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.237177    1.614781   14.644406    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639987    4.097707   14.644386    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704161    1.638813   14.626802    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141456    4.085005   14.644631    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541262    4.913869   16.945744    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136255    2.455711   16.944622    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702537    4.913790   16.989545    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270382    2.454866   16.944726    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214113    4.945531    9.989493    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639866    7.368634    9.998351    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702360    4.934016    9.980875    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112378    7.379140    9.986385    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.548761    8.210537   12.318295    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120940    5.735343   12.317369    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043104    8.203428   12.320624    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625509    5.755254   12.323711    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043649    6.570584   14.632655    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471815    9.001882   14.644894    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548070    6.550935   14.653525    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953768    9.007736   14.628766    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702122   -0.000346   16.992610    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945485    7.372541   16.943917    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852809   -0.002228   16.942200    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130254    7.385412   16.938148    ( 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 15:32:33  -193.224958  -1.60
iter:   2 15:35:48  -216.864608  -1.45  -1.89
iter:   3 15:39:12  -187.308829  -2.04  -1.61
iter:   4 15:42:32  -185.480914  -2.61  -2.21
iter:   5 15:45:50  -185.227808  -3.16  -2.48
iter:   6 15:49:06  -185.183189c -3.26  -2.63
iter:   7 15:52:22  -185.166572c -3.73  -2.68
iter:   8 15:55:37  -185.125308c -3.73  -2.71
iter:   9 15:58:52  -185.080634c -4.17  -2.81
iter:  10 16:02:06  -185.075561c -4.59  -3.03
iter:  11 16:05:21  -185.072065c -4.96  -3.10
iter:  12 16:08:38  -185.068074c -4.85  -3.18
iter:  13 16:11:54  -185.067140c -4.74  -3.28
iter:  14 16:15:08  -185.071580c -5.22  -3.36
iter:  15 16:18:23  -185.067518c -5.20  -3.31
iter:  16 16:21:38  -185.064895c -5.69  -3.40
iter:  17 16:24:53  -185.064873c -5.67  -3.58
iter:  18 16:28:07  -185.064262c -5.94  -3.67
iter:  19 16:31:23  -185.064231c -6.13  -3.75
iter:  20 16:34:44  -185.065127c -5.95  -3.78
iter:  21 16:38:04  -185.064433c -6.11  -3.77
iter:  22 16:41:23  -185.064300c -6.19  -3.81
iter:  23 16:44:42  -185.064378c -6.42  -4.04c
iter:  24 16:48:01  -185.064349c -6.78  -4.17c
iter:  25 16:51:22  -185.064384c -7.10  -4.23c
iter:  26 16:54:44  -185.064549c -7.08  -4.27c
iter:  27 16:58:04  -185.064379c -7.10  -4.22c
iter:  28 17:01:20  -185.064443c -7.21  -4.22c
iter:  29 17:04:37  -185.064506c -7.44c -4.42c

Converged after 29 iterations.

Dipole moment: (-32.456923, 2.970886, 0.003286) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -324.295726
Potential:      +53.753064
External:        +0.000000
XC:             +91.463466
Entropy (-ST):   -3.465511
Local:           -4.252555
--------------------------
Free energy:   -186.797262
Extrapolated:  -185.064506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43972    1.41036
  0   476     -0.42670    1.35481
  0   477     -0.40845    1.27259
  0   478     -0.40052    1.23553

  1   475     -0.38142    1.14354
  1   476     -0.35665    1.02066
  1   477     -0.35408    1.00782
  1   478     -0.33808    0.92795


Fermi level: -0.35251

No gap

Forces in eV/Ang:
  0 Au    0.01748   -0.04261   -0.12810
  1 Pd    0.00546    0.01855   -0.00399
  2 Pd    0.01358   -0.05004    0.01018
  3 Au   -0.00639   -0.00217   -0.20721
  4 Pd   -0.01662   -0.06050   -0.11256
  5 Pd   -0.01735    0.02469   -0.05754
  6 Pd    0.07891   -0.03580   -0.07403
  7 Pd    0.00932   -0.07454   -0.05095
  8 Pd   -0.02526   -0.05570    0.03989
  9 Pd    0.05898    0.03079    0.11318
 10 Au    0.02196    0.09510    0.08687
 11 Au   -0.18613    0.03696    0.25571
 12 Pd   -0.00803    0.01861    0.07334
 13 Pd    0.00221   -0.03466    0.01618
 14 Au   -0.01787   -0.01836    0.18389
 15 Pd   -0.02781   -0.01784   -0.02990
 16 Pd    0.00955    0.04353    0.02449
 17 Pd   -0.00885   -0.05358    0.01132
 18 Pd   -0.00502    0.04478    0.00376
 19 Pd    0.00882   -0.00515   -0.02691
 20 Au   -0.02960    0.03675   -0.06323
 21 Pd   -0.00013    0.04919   -0.00874
 22 Pd    0.03378    0.05284   -0.07946
 23 Pd   -0.06070    0.03913    0.01446
 24 Pd   -0.01032   -0.01990    0.11574
 25 Pd   -0.02718    0.02885    0.08413
 26 Pd   -0.00520    0.03009    0.02290
 27 Pd   -0.03144   -0.02312    0.02964
 28 Pd   -0.00674   -0.03175    0.06277
 29 Pd   -0.01138    0.04152   -0.00632
 30 Pd    0.02517    0.00397   -0.06177
 31 Pd    0.01869    0.01276   -0.07009
 32 Pd   -0.03819   -0.06355    0.02257
 33 Au   -0.01636    0.02112   -0.19657
 34 Pd    0.01157   -0.02332   -0.04424
 35 Au    0.01057    0.02272   -0.22820
 36 Au   -0.09680   -0.03390   -0.17854
 37 Pd    0.08227    0.08235   -0.13462
 38 Au    0.04077   -0.10316   -0.28000
 39 Pd   -0.04340    0.09652   -0.04706
 40 Pd   -0.01920   -0.04435    0.06381
 41 Pd    0.14510    0.06484    0.11595
 42 Pd    0.02689   -0.07987    0.15992
 43 Pd   -0.03166    0.06836    0.15142
 44 Pd   -0.00642   -0.00955    0.03319
 45 Pd    0.01858   -0.03752   -0.02030
 46 Au    0.02983    0.03655    0.18745
 47 Pd   -0.00643   -0.02284   -0.01343
 48 Pd    0.00743    0.03391   -0.00278
 49 Pd    0.01723    0.00420   -0.02837
 50 Pd   -0.01084    0.04304   -0.03091
 51 Pd   -0.01810    0.01418   -0.03334
 52 Au   -0.01670   -0.14795   -0.04074
 53 Au    0.07329    0.08060    0.00678
 54 Pd    0.01005    0.01493    0.02592
 55 Pd    0.00182   -0.01114    0.01570
 56 Pd    0.02716   -0.02660    0.05820
 57 Pd    0.00687   -0.08167    0.03356
 58 Pd   -0.02824    0.01321   -0.01354
 59 Pd    0.05543   -0.02403    0.15992
 60 Au    0.00392   -0.00437    0.17924
 61 Pd   -0.01102    0.04357   -0.02692
 62 Pd   -0.02633   -0.03420    0.00012
 63 Pd   -0.00935    0.02492   -0.03954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715492   -0.024821    9.927192    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140550    2.464706    9.984929    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547212   -0.010044    9.995375    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.932552    2.455943    9.925461    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.344020    3.290250   12.311327    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954649    0.817390   12.322902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564446    3.261598   12.331975    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138484    0.816223   12.344309    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520654    1.635938   14.631167    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.919877    4.110117   14.623202    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.363973    1.618269   14.641663    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.793428    4.121256   14.659868    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222050    4.921327   16.969046    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816547    2.432286   16.974773    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.360137    4.924295   17.044286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932790    2.444359   16.953441    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544731    4.926030    9.995417    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962659    7.348065    9.994599    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374154    4.955898   10.008457    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794666    7.353782    9.993056    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214152    8.192644   12.312280    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.774148    5.757109   12.308832    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382788    8.179342   12.332368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983465    5.724922   12.329364    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363120    6.577298   14.622079    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798004    9.009908   14.632769    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225253    6.568025   14.642687    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631253    8.996011   14.648540    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376038   -0.013085   16.960244    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618718    7.393669   16.938187    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556662   -0.001393   16.933523    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815497    7.376649   16.935922    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373377   -0.032933   10.007758    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.779249    2.450057    9.901710    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851845   -0.025117    9.982912    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.298165    2.462629    9.873827    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725226    3.261166   12.325489    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289922    0.801033   12.348636    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.207761    3.280518   12.316186    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779404    0.802850   12.324083    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239581    1.605203   14.653544    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657124    4.105212   14.659216    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707480    1.630201   14.642889    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142115    4.090333   14.663387    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540855    4.912649   16.948412    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141354    2.451277   16.941219    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.705850    4.917591   17.017900    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267032    2.451865   16.942096    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214774    4.955446    9.987070    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643007    7.368391    9.994918    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701194    4.942606    9.973641    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.108654    7.382106    9.979997    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.548743    8.198264   12.314139    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128927    5.744447   12.318218    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042329    8.207516   12.324220    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624071    5.758350   12.326814    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044854    6.571226   14.638810    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472699    8.991248   14.650825    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546653    6.551963   14.656050    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958857    9.004580   14.645249    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702519   -0.000893   17.020686    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.941643    7.377387   16.939649    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847526   -0.006414   16.940540    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131092    7.390816   16.931338    ( 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 17:09:19  -188.021357  -2.19
iter:   2 17:12:36  -199.369709  -1.89  -2.10
iter:   3 17:15:52  -186.056323  -2.36  -1.79
iter:   4 17:19:09  -185.249330  -3.07  -2.41
iter:   5 17:22:26  -185.172830  -3.64  -2.76
iter:   6 17:25:42  -185.144455c -3.96  -2.90
iter:   7 17:28:58  -185.137215c -4.66  -3.09
iter:   8 17:32:15  -185.134607c -4.55  -3.19
iter:   9 17:35:32  -185.130704c -4.92  -3.26
iter:  10 17:38:49  -185.131006c -5.47  -3.43
iter:  11 17:42:05  -185.129726c -5.68  -3.44
iter:  12 17:45:26  -185.128551c -5.28  -3.57
iter:  13 17:48:48  -185.128571c -5.69  -3.74
iter:  14 17:52:06  -185.128592c -6.25  -3.85
iter:  15 17:55:21  -185.128363c -6.31  -3.91
iter:  16 17:58:42  -185.128207c -6.17  -3.82
iter:  17 18:02:03  -185.128015c -6.37  -4.06c
iter:  18 18:05:25  -185.127918c -6.75  -4.09c
iter:  19 18:08:45  -185.127966c -7.00  -4.26c
iter:  20 18:12:05  -185.128030c -6.80  -4.40c
iter:  21 18:15:24  -185.127967c -7.43c -4.54c

Converged after 21 iterations.

Dipole moment: (-33.141979, 5.092094, 0.008749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -329.810559
Potential:      +58.218357
External:        +0.000000
XC:             +92.519982
Entropy (-ST):   -3.465173
Local:           -4.323161
--------------------------
Free energy:   -186.860554
Extrapolated:  -185.127967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44351    1.40441
  0   476     -0.43138    1.35246
  0   477     -0.41330    1.27091
  0   478     -0.40509    1.23247

  1   475     -0.38663    1.14351
  1   476     -0.36123    1.01750
  1   477     -0.35878    1.00529
  1   478     -0.34330    0.92798


Fermi level: -0.35773

No gap

Forces in eV/Ang:
  0 Au   -0.01316    0.01785   -0.05705
  1 Pd   -0.03300   -0.00540   -0.00300
  2 Pd   -0.00547   -0.01075   -0.02798
  3 Au    0.04107   -0.00496   -0.12650
  4 Pd    0.09852   -0.03951   -0.07164
  5 Pd    0.00987    0.03788   -0.03531
  6 Pd   -0.04059    0.00915   -0.04184
  7 Pd   -0.05327   -0.00737   -0.08288
  8 Pd    0.02613   -0.00425   -0.03049
  9 Pd    0.07374   -0.00073    0.08012
 10 Au    0.02556    0.03971    0.00977
 11 Au    0.01665   -0.03647   -0.02047
 12 Pd   -0.00478    0.00607    0.06308
 13 Pd   -0.03420    0.00340    0.03324
 14 Au   -0.00747   -0.01391    0.13300
 15 Pd    0.02808    0.00841    0.00216
 16 Pd   -0.01041    0.00955    0.01390
 17 Pd   -0.01696    0.01137   -0.01394
 18 Pd    0.00639   -0.04694   -0.01740
 19 Pd    0.01452    0.02757   -0.05659
 20 Au    0.00631    0.00360   -0.00088
 21 Pd    0.03834   -0.08247    0.08726
 22 Pd   -0.02317    0.07598   -0.05156
 23 Pd   -0.02959    0.01298    0.03671
 24 Pd    0.00716   -0.04225    0.08975
 25 Pd   -0.04644    0.00760    0.04108
 26 Pd   -0.03240   -0.04227   -0.03440
 27 Pd    0.00958    0.04128   -0.05354
 28 Pd   -0.00262    0.00615    0.05135
 29 Pd    0.02051   -0.01744    0.04292
 30 Pd   -0.01339    0.00677    0.01247
 31 Pd   -0.02977   -0.00427   -0.01168
 32 Pd   -0.01377    0.02378   -0.00702
 33 Au   -0.00139    0.01193   -0.10480
 34 Pd    0.03335    0.03055    0.00016
 35 Au   -0.00606   -0.00534   -0.13339
 36 Au   -0.02227    0.02950   -0.05870
 37 Pd    0.02299    0.01809   -0.14129
 38 Au   -0.04043   -0.01463   -0.03074
 39 Pd    0.03505    0.07117   -0.04391
 40 Pd   -0.04686    0.08543   -0.08608
 41 Pd   -0.01737   -0.01172   -0.02723
 42 Pd   -0.00273   -0.02169    0.03495
 43 Pd   -0.06794    0.02974   -0.02713
 44 Pd    0.00325    0.01447    0.07347
 45 Pd   -0.02779   -0.02060    0.04359
 46 Au    0.00717    0.02869    0.14027
 47 Pd    0.02035    0.00098    0.02922
 48 Pd    0.00970   -0.04050   -0.01122
 49 Pd   -0.00182    0.00149   -0.02752
 50 Pd    0.00329   -0.00071    0.01548
 51 Pd    0.00281   -0.00707   -0.03032
 52 Au    0.02707    0.05714    0.00757
 53 Au   -0.04387   -0.08569    0.01728
 54 Pd    0.01147   -0.01114    0.03635
 55 Pd    0.02846   -0.06896    0.02027
 56 Pd    0.02399   -0.06580    0.03890
 57 Pd   -0.00833    0.02203   -0.06494
 58 Pd   -0.01222   -0.00270   -0.03084
 59 Pd    0.04097    0.01264    0.01398
 60 Au    0.00940   -0.00816    0.13800
 61 Pd    0.02128    0.00237    0.03654
 62 Pd    0.00150   -0.01287    0.06031
 63 Pd   -0.02523   -0.02926    0.03530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715956   -0.026856    9.907315    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138899    2.465473    9.982615    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547829   -0.014138    9.991596    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934411    2.455079    9.894194    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351942    3.285072   12.298185    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954894    0.822718   12.317419    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564696    3.259867   12.326257    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134143    0.812669   12.335598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520879    1.633424   14.628233    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.926329    4.112709   14.635511    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.366263    1.623779   14.646509    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.789531    4.120866   14.668239    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222067    4.923454   16.981481    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814759    2.428638   16.982387    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.356579    4.923128   17.077980    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932384    2.443309   16.953156    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544302    4.929922    9.997367    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960741    7.344970    9.992533    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374425    4.956292   10.007393    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796597    7.354899    9.984254    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213962    8.194389   12.309692    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776343    5.750994   12.318621    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381551    8.189114   12.325305    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980875    5.726678   12.335949    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361999    6.574282   14.635546    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791541    9.011692   14.640414    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222255    6.565415   14.640128    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631217    8.998790   14.644476    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375347   -0.014853   16.969815    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619166    7.395329   16.941931    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.557769   -0.000584   16.931170    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.814645    7.377045   16.930553    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369998   -0.035834   10.008494    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.776546    2.451328    9.870648    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854856   -0.024995    9.979525    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.299488    2.463282    9.834833    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.722225    3.262011   12.313673    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296107    0.803651   12.330519    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.203045    3.276008   12.303686    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780496    0.812822   12.317976    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236054    1.610658   14.647015    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.662186    4.106865   14.662391    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708582    1.624056   14.653291    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.135109    4.095537   14.668160    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541196    4.913932   16.958450    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.140859    2.446798   16.944987    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.708096    4.922671   17.049443    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267421    2.450629   16.944365    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216216    4.956267    9.984012    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644432    7.368259    9.989966    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701150    4.947184    9.971480    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.106966    7.382849    9.972743    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.552728    8.201811   12.313528    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126574    5.737360   12.320773    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042872    8.208525   12.330490    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626570    5.752251   12.331054    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047805    6.564302   14.646117    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472043    8.989237   14.645715    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545073    6.551901   14.654439    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965756    9.004747   14.653288    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703855   -0.002164   17.052027    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.941957    7.379650   16.942135    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844840   -0.009855   16.946960    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128832    7.390132   16.932282    ( 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 18:20:11  -186.195984  -2.50
iter:   2 18:23:31  -188.476877  -2.41  -2.29
iter:   3 18:26:49  -185.992173  -2.73  -2.09
iter:   4 18:30:06  -185.196249  -3.69  -2.41
iter:   5 18:33:28  -185.179976  -4.28  -3.01
iter:   6 18:36:44  -185.173478c -4.38  -3.10
iter:   7 18:39:59  -185.168483c -4.76  -3.20
iter:   8 18:43:14  -185.165319c -4.95  -3.34
iter:   9 18:46:30  -185.164799c -5.53  -3.49
iter:  10 18:49:47  -185.167002c -5.66  -3.55
iter:  11 18:53:03  -185.164622c -5.58  -3.48
iter:  12 18:56:18  -185.164272c -5.83  -3.69
iter:  13 18:59:33  -185.163846c -6.07  -3.84
iter:  14 19:02:48  -185.164009c -6.31  -3.97
iter:  15 19:06:04  -185.163645c -6.56  -4.09c
iter:  16 19:09:23  -185.163732c -6.53  -4.10c
iter:  17 19:12:45  -185.163459c -6.72  -4.15c
iter:  18 19:16:04  -185.163495c -7.07  -4.27c
iter:  19 19:19:21  -185.163443c -7.38  -4.44c
iter:  20 19:22:37  -185.163508c -7.13  -4.51c
iter:  21 19:25:55  -185.163467c -7.70c -4.65c

Converged after 21 iterations.

Dipole moment: (-32.788851, 6.252128, 0.007434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -337.402485
Potential:      +64.518531
External:        +0.000000
XC:             +93.769888
Entropy (-ST):   -3.459424
Local:           -4.319689
--------------------------
Free energy:   -186.893178
Extrapolated:  -185.163467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44759    1.40105
  0   476     -0.43536    1.34849
  0   477     -0.41743    1.26743
  0   478     -0.40983    1.23178

  1   475     -0.39026    1.13737
  1   476     -0.36459    1.00990
  1   477     -0.36267    1.00030
  1   478     -0.34719    0.92302


Fermi level: -0.36261

No gap

Forces in eV/Ang:
  0 Au   -0.01238    0.02545   -0.04094
  1 Pd   -0.00907   -0.01114   -0.02512
  2 Pd   -0.00756    0.01946   -0.03131
  3 Au    0.00847    0.00286   -0.03557
  4 Pd    0.01524   -0.00851   -0.03510
  5 Pd    0.01001    0.03871   -0.03542
  6 Pd   -0.00035    0.00562   -0.01370
  7 Pd   -0.03297    0.02443   -0.04059
  8 Pd    0.01410    0.03973   -0.04455
  9 Pd    0.01832   -0.01680    0.01763
 10 Au    0.00860   -0.01366   -0.03078
 11 Au    0.05270   -0.02890   -0.00564
 12 Pd   -0.00414   -0.00715    0.02032
 13 Pd   -0.01748    0.02179    0.02565
 14 Au    0.02562   -0.01572    0.06234
 15 Pd    0.01885    0.01425    0.02274
 16 Pd   -0.00235   -0.02169    0.01082
 17 Pd   -0.00397    0.02782   -0.00352
 18 Pd    0.00963   -0.03640    0.00475
 19 Pd    0.00500    0.00253    0.00080
 20 Au   -0.00197   -0.03277    0.01565
 21 Pd    0.00231   -0.01166    0.02567
 22 Pd    0.00951   -0.01594   -0.01184
 23 Pd    0.01797   -0.00655    0.02972
 24 Pd    0.00356   -0.03353    0.02408
 25 Pd   -0.01501   -0.00254   -0.00830
 26 Pd    0.00313   -0.02040   -0.00577
 27 Pd    0.00921    0.01939   -0.02355
 28 Pd   -0.00021    0.00665    0.00053
 29 Pd    0.00686   -0.02230    0.01389
 30 Pd   -0.01394   -0.00184    0.02321
 31 Pd   -0.02126   -0.01458    0.03117
 32 Pd    0.01294    0.04143   -0.00831
 33 Au    0.02709   -0.00471   -0.05566
 34 Pd    0.00835    0.03874   -0.00910
 35 Au   -0.01928    0.00571   -0.05401
 36 Au   -0.04034   -0.03093    0.01113
 37 Pd   -0.00626    0.03572   -0.06479
 38 Au    0.01822    0.00150   -0.01611
 39 Pd    0.03024    0.00941   -0.04862
 40 Pd    0.00327    0.04157   -0.05917
 41 Pd   -0.04759   -0.03552   -0.00177
 42 Pd   -0.02229    0.01187   -0.03871
 43 Pd   -0.01821   -0.02996   -0.00257
 44 Pd   -0.01030    0.00937    0.04676
 45 Pd   -0.02288    0.01741    0.03435
 46 Au   -0.01263   -0.01683    0.05049
 47 Pd    0.00904    0.01122    0.02118
 48 Pd    0.00215   -0.04294   -0.00171
 49 Pd   -0.00659   -0.00394    0.01417
 50 Pd   -0.00106   -0.01844    0.00466
 51 Pd    0.01248   -0.00361    0.03081
 52 Au   -0.01799    0.04382    0.00647
 53 Au   -0.01916   -0.00262   -0.00296
 54 Pd    0.02268   -0.03271   -0.00613
 55 Pd   -0.00284   -0.02083    0.00000
 56 Pd   -0.01404   -0.03322    0.04383
 57 Pd    0.00595    0.06177   -0.02218
 58 Pd    0.00448    0.00097   -0.00061
 59 Pd   -0.00458    0.05094   -0.01838
 60 Au   -0.00623   -0.00563    0.06990
 61 Pd    0.00811   -0.01409    0.05202
 62 Pd    0.01125    0.01107    0.01178
 63 Pd   -0.00739   -0.02177    0.03480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715086   -0.025386    9.891388    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137963    2.464669    9.977805    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547412   -0.013664    9.986135    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.935068    2.455169    9.874593    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354731    3.281937   12.287558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955948    0.830019   12.310137    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566959    3.259059   12.322055    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129074    0.813829   12.327604    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521829    1.637390   14.621693    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930279    4.112047   14.642861    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367995    1.624208   14.645180    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.792720    4.118193   14.674999    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221601    4.923554   16.989604    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812562    2.429286   16.989214    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.358372    4.920601   17.102335    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933562    2.444292   16.955918    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544194    4.929010    9.999686    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959661    7.346336    9.991486    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375672    4.953449   10.008158    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797922    7.354809    9.981326    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213094    8.190855   12.309988    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776463    5.749395   12.324436    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383361    8.189906   12.320934    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982604    5.726560   12.342634    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361523    6.569226   14.644127    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787288    9.012282   14.642670    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222193    6.562871   14.639346    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631895    9.001379   14.641084    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374971   -0.015389   16.973855    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619532    7.394073   16.944355    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.557111   -0.000615   16.932187    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812402    7.375451   16.931853    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370153   -0.032963   10.008170    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.778813    2.451093    9.847563    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856582   -0.020734    9.975953    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.297793    2.464851    9.808340    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714825    3.256681   12.309369    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.298498    0.810217   12.315294    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.204849    3.273395   12.293225    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783755    0.817882   12.308867    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236145    1.616085   14.638653    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660075    4.103692   14.665896    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706342    1.622460   14.653603    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130866    4.093623   14.672735    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539743    4.915369   16.968280    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138510    2.447234   16.950206    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.707530    4.922343   17.070650    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268112    2.451313   16.947455    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217030    4.952398    9.982447    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644502    7.367600    9.990009    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700761    4.947504    9.970094    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107544    7.383134    9.973932    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.551246    8.206708   12.313492    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.124762    5.736882   12.321193    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046067    8.204963   12.331986    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626513    5.748351   12.332805    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046778    6.557923   14.655498    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472894    8.995431   14.642391    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545054    6.552213   14.654496    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967893    9.011444   14.655963    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703395   -0.003412   17.075911    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942399    7.379177   16.949367    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844664   -0.010004   16.949984    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127378    7.387944   16.936131    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:30:51  -185.761343  -2.73
iter:   2 19:34:09  -186.152882  -2.77  -2.41
iter:   3 19:37:31  -185.855780c -3.08  -2.39
iter:   4 19:40:48  -185.199406  -3.81  -2.38
iter:   5 19:44:12  -185.187632  -4.67  -3.07
iter:   6 19:47:31  -185.181834c -4.66  -3.22
iter:   7 19:50:50  -185.178469c -4.93  -3.33
iter:   8 19:54:11  -185.177661c -5.35  -3.50
iter:   9 19:57:31  -185.177398c -5.97  -3.59
iter:  10 20:00:54  -185.178280c -5.64  -3.65
iter:  11 20:04:13  -185.177403c -5.82  -3.70
iter:  12 20:07:33  -185.177254c -6.29  -3.81
iter:  13 20:10:56  -185.177121c -6.67  -4.01c
iter:  14 20:14:18  -185.176891c -6.67  -4.01c
iter:  15 20:17:40  -185.176848c -6.73  -4.09c
iter:  16 20:21:02  -185.176804c -6.91  -4.20c
iter:  17 20:24:24  -185.176649c -7.11  -4.22c
iter:  18 20:27:46  -185.176773c -7.13  -4.32c
iter:  19 20:31:05  -185.176736c -7.34  -4.38c
iter:  20 20:34:24  -185.176671c -7.19  -4.47c
iter:  21 20:37:42  -185.176711c -7.69c -4.62c

Converged after 21 iterations.

Dipole moment: (-32.373229, 6.510911, 0.005716) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -342.740020
Potential:      +68.958153
External:        +0.000000
XC:             +94.676926
Entropy (-ST):   -3.455324
Local:           -4.344109
--------------------------
Free energy:   -186.904373
Extrapolated:  -185.176711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45051    1.39939
  0   476     -0.43753    1.34350
  0   477     -0.42044    1.26604
  0   478     -0.41279    1.23014

  1   475     -0.39239    1.13156
  1   476     -0.36727    1.00673
  1   477     -0.36548    0.99777
  1   478     -0.34963    0.91871


Fermi level: -0.36592

No gap

Forces in eV/Ang:
  0 Au   -0.00602    0.01269   -0.01854
  1 Pd   -0.00993   -0.00333   -0.02526
  2 Pd   -0.00636    0.01149   -0.01371
  3 Au    0.00430    0.00726    0.00212
  4 Pd    0.01567    0.00808   -0.00322
  5 Pd    0.00002   -0.01454   -0.03277
  6 Pd   -0.02070    0.02622   -0.00894
  7 Pd    0.00141   -0.00079   -0.02336
  8 Pd   -0.00278    0.01922   -0.01159
  9 Pd    0.00415   -0.01253    0.00920
 10 Au    0.00350   -0.00969   -0.03147
 11 Au    0.02494   -0.02150   -0.02554
 12 Pd    0.00199   -0.00647    0.01343
 13 Pd   -0.00178    0.00811    0.01054
 14 Au    0.01521   -0.00751    0.00863
 15 Pd    0.00551    0.00721    0.01319
 16 Pd    0.00739   -0.01761    0.01143
 17 Pd    0.00369    0.01879    0.01250
 18 Pd    0.00423   -0.01498    0.00770
 19 Pd   -0.00238   -0.00540    0.01560
 20 Au    0.01676    0.01754    0.00866
 21 Pd   -0.00214   -0.02190    0.00381
 22 Pd   -0.01592   -0.01592    0.00832
 23 Pd    0.01021    0.00040    0.00957
 24 Pd   -0.00136   -0.01053    0.01665
 25 Pd   -0.00109    0.00450   -0.00790
 26 Pd    0.00602   -0.00468    0.02498
 27 Pd    0.00079    0.00539   -0.00933
 28 Pd    0.00124    0.00605   -0.02332
 29 Pd   -0.00534   -0.01449    0.00495
 30 Pd   -0.01667    0.00269    0.00138
 31 Pd   -0.01113   -0.01058    0.03588
 32 Pd    0.01340    0.02687   -0.01583
 33 Au    0.01195   -0.00093   -0.02481
 34 Pd    0.00265    0.01978   -0.02517
 35 Au    0.00132    0.00854   -0.02243
 36 Au    0.02206    0.01843    0.01375
 37 Pd   -0.01746   -0.01957   -0.03556
 38 Au   -0.01771    0.02670   -0.00129
 39 Pd    0.00912   -0.00360   -0.03936
 40 Pd    0.01044    0.01426   -0.01948
 41 Pd   -0.02981   -0.02315    0.01108
 42 Pd   -0.00927    0.00290   -0.01817
 43 Pd   -0.00069   -0.02087   -0.00399
 44 Pd   -0.00101    0.00392    0.01855
 45 Pd   -0.01231    0.00801    0.01352
 46 Au   -0.01889   -0.02710   -0.00246
 47 Pd   -0.00282   -0.00270    0.01337
 48 Pd   -0.00455   -0.01957   -0.00758
 49 Pd   -0.00432   -0.00010    0.02318
 50 Pd   -0.00000   -0.02530    0.00749
 51 Pd    0.01184    0.00270    0.02914
 52 Au    0.01981    0.02704    0.01234
 53 Au   -0.00948   -0.02769    0.02163
 54 Pd   -0.00922   -0.00400   -0.00426
 55 Pd   -0.00100   -0.01104    0.00178
 56 Pd   -0.00477   -0.00945    0.02420
 57 Pd    0.00670    0.02987    0.01099
 58 Pd    0.00242    0.01144    0.02451
 59 Pd   -0.00807    0.02556   -0.02091
 60 Au   -0.00622    0.00459   -0.00194
 61 Pd    0.00039   -0.01550    0.03191
 62 Pd    0.01040    0.02180   -0.01431
 63 Pd    0.00468   -0.00305    0.01782

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.688    43.687   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    267.229   267.229   1.0% |
Hamiltonian:                                29.572     0.130   0.0% |
 Atomic:                                     3.624     1.554   0.0% |
  XC Correction:                             2.070     2.070   0.0% |
 Calculate atomic Hamiltonians:             19.776    19.776   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 5.962     5.962   0.0% |
LCAO initialization:                       280.358     0.436   0.0% |
 LCAO eigensolver:                          12.492     0.004   0.0% |
  Calculate projections:                     0.213     0.213   0.0% |
  DenseAtomicCorrection:                     0.177     0.177   0.0% |
  Distribute overlap matrix:                 0.632     0.632   0.0% |
  Orbital Layouts:                           2.334     2.334   0.0% |
  Potential matrix:                          9.051     9.051   0.0% |
  Sum over cells:                            0.082     0.082   0.0% |
 LCAO to grid:                             264.405   264.405   1.0% |
 Set positions (LCAO WFS):                   3.026     0.662   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.714     1.714   0.0% |
  ST tci:                                    0.522     0.522   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                0.711     0.711   0.0% |
Redistribute:                                0.086     0.086   0.0% |
SCF-cycle:                               24858.205   993.044   3.9% |-|
 Davidson:                               21582.991  4788.259  18.7% |------|
  Apply H:                                1555.805  1524.293   6.0% |-|
   HMM T:                                   31.512    31.512   0.1% |
  Subspace diag:                          3412.402     0.040   0.0% |
   calc_h_matrix:                         2234.599   680.275   2.7% ||
    Apply H:                              1554.324  1520.760   5.9% |-|
     HMM T:                                 33.564    33.564   0.1% |
   diagonalize:                             64.823    64.823   0.3% |
   rotate_psi:                            1112.939  1112.939   4.4% |-|
  calc. matrices:                         7434.371  4403.179  17.2% |------|
   Apply H:                               3031.192  2969.981  11.6% |----|
    HMM T:                                  61.211    61.211   0.2% |
  diagonalize:                            2166.721  2166.721   8.5% |--|
  rotate_psi:                             2225.433  2225.433   8.7% |--|
 Density:                                 1435.645     0.008   0.0% |
  Atomic density matrices:                   3.244     3.244   0.0% |
  Mix:                                     578.096   578.096   2.3% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          854.122   854.115   3.3% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              762.926     3.217   0.0% |
  Atomic:                                  107.750    58.430   0.2% |
   XC Correction:                           49.320    49.320   0.2% |
  Calculate atomic Hamiltonians:           505.073   505.073   2.0% ||
  Communicate:                               0.975     0.975   0.0% |
  Poisson:                                   1.836     1.836   0.0% |
  XC 3D grid:                              144.076   144.076   0.6% |
 Orthonormalize:                            83.599     0.003   0.0% |
  calc_s_matrix:                            13.685    13.685   0.1% |
  inverse-cholesky:                          1.154     1.154   0.0% |
  projections:                              45.676    45.676   0.2% |
  rotate_psi_s:                             23.081    23.081   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      95.445    95.445   0.4% |
-------------------------------------------------------------------
Total:                                             25575.296 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:38:35 2023
