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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 12:59:28 2023
Arch:   x86_64
Pid:    88596
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: -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: 253.94 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               
                 Pd     Pd    PAu    PPd    Au     Pd       
                                                            
            Au     Au    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PAu    Au     Pd                 
                          Au     Pd     Au     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 13:07:43  -239.541682
iter:   2 13:10:19  -222.382465  -1.32  -1.20
iter:   3 13:12:50  -214.131076  -1.27  -1.27
iter:   4 13:15:43  -231.692356  -0.79  -1.33
iter:   5 13:18:30  -200.422615  -1.07  -1.41
iter:   6 13:21:11  -190.735333  -1.95  -1.76
iter:   7 13:23:56  -187.311180  -2.14  -1.81
iter:   8 13:26:29  -186.094491  -2.28  -1.87
iter:   9 13:29:06  -185.778318  -2.21  -1.99
iter:  10 13:31:48  -186.456791  -2.79  -2.10
iter:  11 13:34:30  -185.358084  -3.08  -2.07
iter:  12 13:37:06  -185.056040  -3.01  -2.21
iter:  13 13:39:48  -184.999195c -3.07  -2.34
iter:  14 13:42:33  -184.948149c -3.55  -2.48
iter:  15 13:45:16  -184.947010c -3.91  -2.58
iter:  16 13:47:58  -185.270658c -3.59  -2.66
iter:  17 13:50:42  -184.888497c -3.73  -2.47
iter:  18 13:53:25  -184.866088c -3.95  -2.85
iter:  19 13:56:07  -184.860715c -4.50  -3.06
iter:  20 13:58:49  -184.858053c -4.94  -3.17
iter:  21 14:01:50  -184.855166c -4.81  -3.23
iter:  22 14:04:26  -184.859832c -4.94  -3.37
iter:  23 14:07:06  -184.855739c -5.29  -3.29
iter:  24 14:09:44  -184.854229c -5.86  -3.48
iter:  25 14:12:25  -184.854450c -5.96  -3.57
iter:  26 14:15:00  -184.854235c -5.94  -3.65
iter:  27 14:17:47  -184.854174c -6.13  -3.73
iter:  28 14:20:54  -184.854335c -6.54  -3.82
iter:  29 14:23:36  -184.854255c -5.93  -3.86
iter:  30 14:26:19  -184.853938c -6.21  -3.90
iter:  31 14:29:17  -184.853924c -6.53  -4.13c
iter:  32 14:32:18  -184.853833c -7.11  -4.32c
iter:  33 14:35:28  -184.853809c -7.44c -4.38c

Converged after 33 iterations.

Dipole moment: (-29.308284, 0.304702, -0.026477) |e|*Ang

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

Kinetic:       -308.750457
Potential:      +40.692631
External:        +0.000000
XC:             +89.156092
Entropy (-ST):   -3.468891
Local:           -4.217630
--------------------------
Free energy:   -186.588255
Extrapolated:  -184.853809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43278    1.40226
  0   476     -0.42543    1.37100
  0   477     -0.41115    1.30786
  0   478     -0.38045    1.16319

  1   475     -0.36684    1.09632
  1   476     -0.34583    0.99157
  1   477     -0.33827    0.95381
  1   478     -0.32974    0.91134


Fermi level: -0.34751

No gap

Forces in eV/Ang:
  0 Pd   -0.14710    0.03664    0.06731
  1 Pd   -0.15446    0.03526   -0.05776
  2 Au    0.01795    0.12784   -0.62045
  3 Pd   -0.02205    0.08386   -0.09652
  4 Pd   -0.08990    0.15779    0.05014
  5 Pd    0.08336    0.15605    0.06095
  6 Au    0.12939   -0.17858    0.01865
  7 Pd   -0.28720    0.08859    0.19172
  8 Pd    0.01857    0.05788   -0.09545
  9 Pd   -0.16782   -0.00867   -0.06583
 10 Pd   -0.04820    0.13293   -0.05119
 11 Au    0.13414   -0.05215   -0.22622
 12 Pd    0.15603    0.13753    0.06532
 13 Pd    0.01096   -0.09968    0.08674
 14 Au   -0.12091    0.06894    0.58387
 15 Pd   -0.04780    0.02509   -0.00367
 16 Pd    0.09905    0.02292   -0.16290
 17 Pd    0.11814   -0.03470   -0.03223
 18 Pd   -0.05414    0.14213    0.09017
 19 Pd   -0.16737   -0.15673   -0.03868
 20 Au   -0.11272   -0.24977    0.00743
 21 Pd   -0.09032   -0.03398   -0.06041
 22 Pd   -0.02930   -0.02482    0.06333
 23 Pd    0.33119    0.03342    0.05485
 24 Pd   -0.10449    0.23161   -0.22810
 25 Pd   -0.17091   -0.04931   -0.10187
 26 Pd    0.03005   -0.09693    0.06023
 27 Au   -0.04688   -0.03199   -0.01079
 28 Au    0.12489    0.09573    0.58063
 29 Pd   -0.11233   -0.21753    0.04191
 30 Pd   -0.00988   -0.08444    0.08892
 31 Pd    0.11879    0.01408   -0.04265
 32 Pd   -0.02884   -0.14139   -0.09803
 33 Au   -0.00633    0.14563   -0.60029
 34 Pd    0.16296   -0.07499   -0.17081
 35 Pd    0.19319   -0.00309    0.08095
 36 Pd   -0.27003   -0.13586    0.05319
 37 Pd    0.27744    0.12122    0.06594
 38 Pd    0.26854    0.18158    0.06440
 39 Au   -0.09889    0.01265    0.19399
 40 Pd    0.06114   -0.12173   -0.10819
 41 Pd    0.12634    0.14570   -0.21203
 42 Pd   -0.02988   -0.01358   -0.51130
 43 Pd   -0.05756    0.09150    0.06638
 44 Pd   -0.07024    0.08026   -0.08285
 45 Au    0.32169    0.16973    0.44885
 46 Pd   -0.01449    0.25900   -0.07591
 47 Au   -0.28571    0.16840    0.45402
 48 Pd    0.07889    0.09250    0.09252
 49 Pd    0.13460   -0.15394   -0.05841
 50 Pd   -0.11179   -0.02884   -0.02442
 51 Pd   -0.07804    0.02624   -0.17792
 52 Au    0.23526   -0.00258   -0.01844
 53 Au   -0.23954    0.00855   -0.00317
 54 Pd   -0.07397   -0.07698   -0.09046
 55 Pd   -0.05238   -0.16571    0.03031
 56 Pd    0.00380   -0.16385    0.10266
 57 Pd    0.19514   -0.07896    0.10401
 58 Pd    0.05489   -0.01004    0.24526
 59 Pd   -0.00257   -0.05474   -0.07635
 60 Au    0.00195   -0.34793    0.44420
 61 Pd   -0.11262    0.01628   -0.07908
 62 Pd   -0.08054   -0.11302   -0.04516
 63 Pd    0.09718   -0.16029   -0.11428

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

Positions:
   0 Pd     3.687562    0.003664   10.006731    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105590    2.460898    9.994224    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541595    0.012784    9.937955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956360    2.465758    9.990348    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368340    3.292275   12.321847    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966901    0.834729   12.322928    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.552739    3.258638   12.318698    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.092316    0.827983   12.336005    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541657    1.644036   14.624120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941783    4.094753   14.627082    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372509    1.651541   14.628546    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809508    4.090405   14.611043    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230461    4.928497   16.957030    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797190    2.447404   16.959172    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365239    4.921638   17.008885    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953785    2.459881   16.950131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549706    4.917036    9.983710    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970379    7.368646    9.996777    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371915    4.928957   10.009017    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.779357    7.356443    9.996132    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203586    8.166263   12.317576    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787061    5.730470   12.310792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374400    8.188758   12.323165    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.991684    5.737210   12.322318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366880    6.576153   14.610855    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779003    9.005433   14.623478    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.217863    6.543299   14.639688    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628935    9.007165   14.632586    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389818    0.009573   17.008561    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622390    7.350363   16.954689    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538813   -0.008444   16.959390    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807973    7.373525   16.946233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374445   -0.014139    9.990197    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.795461    2.471935    9.939971    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881039   -0.007499    9.982919    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302826    2.457063   10.008095    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675269    3.262910   12.322151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311252    0.831246   12.323427    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.241713    3.294654   12.323273    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.786205    0.820389   12.336232    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220973    1.626075   14.622846    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646256    4.110190   14.612462    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699284    1.636891   14.582535    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115280    4.104770   14.640303    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532777    4.922770   16.942213    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.153205    2.474345   16.995383    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700823    4.940644   16.942907    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.254937    2.474212   16.995899    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222747    4.923994   10.009252    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647083    7.356722    9.994159    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691093    4.911860    9.997558    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113232    7.374741    9.982208    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.563327    8.190982   12.314989    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.097082    5.734723   12.316516    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044991    8.183542   12.307787    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.628385    5.717297   12.319864    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052767    6.536607   14.643931    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490665    9.002468   14.644066    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545290    6.551988   14.658191    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958308    9.004891   14.626030    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702467   -0.034793   16.994918    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947303    7.373744   16.942590    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856689   -0.011302   16.945982    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130754    7.356087   16.939070    ( 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 14:39:23  -189.517883  -1.72
iter:   2 14:42:07  -198.358442  -1.81  -2.00
iter:   3 14:45:15  -186.319106  -2.25  -1.81
iter:   4 14:48:07  -185.483127  -3.08  -2.29
iter:   5 14:50:53  -185.289445  -3.37  -2.46
iter:   6 14:53:39  -185.164572c -3.64  -2.58
iter:   7 14:56:31  -185.133131c -3.76  -2.77
iter:   8 14:59:27  -185.123175c -3.87  -2.90
iter:   9 15:02:17  -185.119004c -4.36  -3.04
iter:  10 15:05:39  -185.113944c -4.93  -3.10
iter:  11 15:08:37  -185.110706c -4.91  -3.18
iter:  12 15:11:33  -185.111845c -5.02  -3.28
iter:  13 15:14:34  -185.110158c -5.07  -3.28
iter:  14 15:17:34  -185.109407c -5.53  -3.44
iter:  15 15:20:25  -185.109239c -5.55  -3.54
iter:  16 15:23:26  -185.108805c -5.70  -3.54
iter:  17 15:26:21  -185.107895c -5.81  -3.66
iter:  18 15:29:14  -185.107642c -6.18  -3.80
iter:  19 15:32:13  -185.107608c -6.33  -3.83
iter:  20 15:35:11  -185.107567c -6.38  -3.89
iter:  21 15:38:03  -185.107466c -6.34  -3.98
iter:  22 15:40:58  -185.107803c -6.36  -4.05c
iter:  23 15:43:47  -185.107624c -6.87  -4.06c
iter:  24 15:46:40  -185.107610c -7.04  -4.22c
iter:  25 15:49:30  -185.107705c -7.32  -4.26c
iter:  26 15:52:27  -185.107722c -7.32  -4.27c
iter:  27 15:55:20  -185.107730c -7.45c -4.37c

Converged after 27 iterations.

Dipole moment: (-30.623884, 3.305208, -0.032299) |e|*Ang

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

Kinetic:       -324.236719
Potential:      +53.723840
External:        +0.000000
XC:             +91.385469
Entropy (-ST):   -3.470626
Local:           -4.245007
--------------------------
Free energy:   -186.843043
Extrapolated:  -185.107730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43602    1.38631
  0   476     -0.42891    1.35566
  0   477     -0.42008    1.31653
  0   478     -0.38898    1.17059

  1   475     -0.37465    1.10031
  1   476     -0.35611    1.00794
  1   477     -0.34800    0.96740
  1   478     -0.33865    0.92081


Fermi level: -0.35453

No gap

Forces in eV/Ang:
  0 Pd   -0.01550   -0.01759    0.04301
  1 Pd   -0.05594    0.04087    0.01000
  2 Au   -0.04498   -0.00429   -0.20222
  3 Pd    0.01253    0.04991   -0.08086
  4 Pd    0.10182    0.02254   -0.11921
  5 Pd   -0.07430   -0.08576   -0.11088
  6 Au   -0.12402    0.08815   -0.10522
  7 Pd    0.08082   -0.07583   -0.11662
  8 Pd   -0.07678   -0.01410    0.07675
  9 Pd    0.02246    0.09308    0.09178
 10 Pd   -0.01722   -0.00380    0.12784
 11 Au   -0.04957    0.05356    0.15343
 12 Pd   -0.01078    0.03328   -0.00447
 13 Pd   -0.03230    0.03924   -0.01399
 14 Au    0.02229    0.02791    0.16854
 15 Pd    0.03443    0.01445   -0.01958
 16 Pd    0.02063    0.03467   -0.00092
 17 Pd    0.03038   -0.02098   -0.04741
 18 Pd   -0.02142    0.03971   -0.00054
 19 Pd   -0.03858   -0.01143   -0.03353
 20 Au   -0.03533    0.05366   -0.18494
 21 Pd    0.00660   -0.02997   -0.02423
 22 Pd    0.03954    0.02774   -0.06290
 23 Pd   -0.04228   -0.00373    0.02124
 24 Pd    0.00537   -0.05100    0.04511
 25 Pd   -0.05989    0.02280    0.03456
 26 Pd   -0.02465   -0.04570    0.01397
 27 Au    0.07973    0.00698    0.11353
 28 Au   -0.02019   -0.04006    0.25529
 29 Pd   -0.00613   -0.01351    0.03058
 30 Pd    0.01883   -0.04177    0.00100
 31 Pd    0.03555   -0.05810   -0.06071
 32 Pd    0.02614   -0.02016   -0.02521
 33 Au    0.03484    0.01958   -0.20903
 34 Pd    0.03533    0.01777   -0.01282
 35 Pd    0.02682   -0.00145    0.01339
 36 Pd    0.04838    0.05522   -0.03619
 37 Pd   -0.07971   -0.02758   -0.06302
 38 Pd   -0.02769   -0.04691   -0.13603
 39 Au    0.06960    0.08308   -0.16054
 40 Pd    0.10170   -0.00850    0.03739
 41 Pd    0.06333   -0.02947    0.07209
 42 Pd   -0.01808    0.03554    0.24307
 43 Pd   -0.02727   -0.04126    0.01774
 44 Pd   -0.01124    0.04344   -0.00370
 45 Au   -0.09019   -0.02701    0.16124
 46 Pd   -0.01191    0.04768   -0.00885
 47 Au    0.08310   -0.00205    0.11517
 48 Pd    0.02333    0.03741    0.03399
 49 Pd    0.00471   -0.05925   -0.03199
 50 Pd   -0.02446   -0.03742   -0.02098
 51 Pd    0.01988   -0.00582   -0.08477
 52 Au   -0.00155   -0.02844   -0.07586
 53 Au    0.07851   -0.05777   -0.04487
 54 Pd   -0.01842   -0.02408   -0.00283
 55 Pd   -0.04312   -0.00947    0.00154
 56 Pd   -0.00210    0.03366    0.00445
 57 Pd   -0.03817   -0.05980    0.07547
 58 Pd    0.00772   -0.03243   -0.03993
 59 Pd    0.03737    0.04724    0.04901
 60 Au   -0.01919    0.07239    0.15865
 61 Pd   -0.02547   -0.01876   -0.02729
 62 Pd    0.02070   -0.04511   -0.01672
 63 Pd   -0.01210   -0.03878   -0.01614

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

Positions:
   0 Pd     3.683385    0.002454   10.012412    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097042    2.465798    9.994271    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.537187    0.014550    9.905978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957292    2.472449    9.980189    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377464    3.297377   12.310207    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960551    0.828436   12.312350    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.541970    3.264790   12.307981    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095816    0.821562   12.327093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533923    1.643560   14.630518    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941230    4.104370   14.635571    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369866    1.653448   14.641072    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806632    4.095121   14.623220    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232036    4.934374   16.957694    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793991    2.449793   16.959208    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365481    4.925762   17.036694    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956569    2.461833   16.948013    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553588    4.921070    9.980789    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975615    7.365842    9.991244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368728    4.935588   10.010524    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.772407    7.352527    9.991943    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.197925    8.167563   12.298299    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786188    5.726736   12.307202    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378040    8.191238   12.317663    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.992990    5.737398   12.325498    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365632    6.574818   14.611633    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.769756    9.006970   14.625337    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215798    6.536823   14.642198    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.636487    9.007343   14.644312    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389865    0.007030   17.045417    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619799    7.345174   16.958625    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540617   -0.014291   16.961037    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813764    7.367672   16.939124    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376689   -0.018707    9.985851    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.799007    2.476515    9.907630    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.887572   -0.006935    9.978612    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308990    2.456858   10.010904    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675663    3.266348   12.319276    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307699    0.830455   12.317958    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243464    3.292880   12.310117    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791793    0.829325   12.322750    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232704    1.623072   14.624893    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655092    4.109624   14.616349    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696869    1.640384   14.599174    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111421    4.102027   14.643316    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530379    4.928721   16.940388    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.149320    2.474454   17.020084    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699322    4.950137   16.940663    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.258702    2.476918   17.015857    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226563    4.929523   10.014423    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649911    7.347835    9.989790    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686588    4.907433    9.994933    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113965    7.374586    9.970229    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.567244    8.187953   12.306709    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.101166    5.728810   12.311753    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041775    8.179680   12.305922    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622951    5.713430   12.320551    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052613    6.537298   14.646178    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490044    8.994825   14.653789    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547052    6.548411   14.658255    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962185    9.008898   14.629849    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700487   -0.033231   17.019267    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942678    7.372057   16.938355    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857464   -0.017995   16.943444    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131170    7.349238   16.935394    ( 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 15:59:38  -186.706502  -2.35
iter:   2 16:02:22  -187.600946  -2.40  -2.24
iter:   3 16:05:02  -186.809684  -2.64  -2.17
iter:   4 16:07:57  -185.208244  -3.52  -2.21
iter:   5 16:10:47  -185.184631  -4.26  -2.96
iter:   6 16:13:30  -185.179718c -4.39  -3.06
iter:   7 16:16:20  -185.171935c -4.72  -3.12
iter:   8 16:19:26  -185.168208c -4.68  -3.28
iter:   9 16:22:11  -185.168903c -5.30  -3.45
iter:  10 16:24:58  -185.168322c -5.53  -3.46
iter:  11 16:27:42  -185.167276c -5.82  -3.48
iter:  12 16:30:34  -185.167001c -5.92  -3.60
iter:  13 16:33:23  -185.166736c -5.65  -3.72
iter:  14 16:36:12  -185.166900c -6.30  -3.81
iter:  15 16:39:00  -185.166842c -6.50  -3.88
iter:  16 16:41:42  -185.166792c -6.52  -3.92
iter:  17 16:44:31  -185.166572c -6.37  -3.84
iter:  18 16:47:17  -185.166511c -6.49  -4.08c
iter:  19 16:50:42  -185.166438c -6.84  -4.22c
iter:  20 16:53:32  -185.166483c -6.80  -4.35c
iter:  21 16:56:13  -185.166514c -7.28  -4.51c
iter:  22 16:59:02  -185.166459c -7.54c -4.53c

Converged after 22 iterations.

Dipole moment: (-31.234861, 4.175791, -0.036957) |e|*Ang

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

Kinetic:       -329.319857
Potential:      +57.837554
External:        +0.000000
XC:             +92.359076
Entropy (-ST):   -3.470432
Local:           -4.308016
--------------------------
Free energy:   -186.901675
Extrapolated:  -185.166459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44081    1.38573
  0   476     -0.43337    1.35364
  0   477     -0.42444    1.31396
  0   478     -0.39507    1.17623

  1   475     -0.37973    1.10102
  1   476     -0.36055    1.00551
  1   477     -0.35207    0.96312
  1   478     -0.34271    0.91647


Fermi level: -0.35945

No gap

Forces in eV/Ang:
  0 Pd    0.02133   -0.01684   -0.01544
  1 Pd    0.00232    0.01285   -0.02832
  2 Au   -0.01507   -0.00882   -0.13350
  3 Pd    0.00782    0.00936   -0.04556
  4 Pd    0.02891   -0.05831   -0.04282
  5 Pd   -0.04333   -0.03244   -0.06070
  6 Au    0.02258   -0.00480    0.00385
  7 Pd    0.07071   -0.02002   -0.05848
  8 Pd   -0.05167    0.00563    0.02800
  9 Pd    0.03593    0.01054    0.02332
 10 Pd    0.01781   -0.05102    0.01659
 11 Au   -0.02615   -0.01775    0.06768
 12 Pd   -0.02368   -0.03225    0.02797
 13 Pd    0.01072    0.02338    0.00167
 14 Au    0.01727    0.01273    0.10633
 15 Pd   -0.00173    0.00841    0.00977
 16 Pd   -0.00581    0.03312   -0.02110
 17 Pd   -0.01311   -0.00385   -0.05437
 18 Pd    0.00020   -0.00502   -0.04143
 19 Pd    0.00607    0.02005   -0.07194
 20 Au    0.03439    0.06282   -0.03687
 21 Pd    0.01760   -0.00374    0.03372
 22 Pd    0.00487   -0.00096   -0.01676
 23 Pd   -0.05956   -0.00958    0.01390
 24 Pd    0.02081   -0.05333    0.05877
 25 Pd    0.02454    0.02221    0.02464
 26 Pd   -0.00237    0.05081   -0.07116
 27 Au    0.00416    0.01242    0.01336
 28 Au   -0.01249   -0.03989    0.15385
 29 Pd    0.01644    0.03845    0.04719
 30 Pd   -0.00291   -0.00611    0.01093
 31 Pd   -0.01876   -0.01063   -0.02514
 32 Pd    0.01467    0.00989   -0.01393
 33 Au    0.02096   -0.00061   -0.13883
 34 Pd   -0.01256    0.01873   -0.03227
 35 Pd   -0.02568   -0.00863   -0.03812
 36 Pd    0.04399   -0.00394    0.02844
 37 Pd   -0.03450   -0.01729    0.00973
 38 Pd   -0.07568   -0.05208   -0.03362
 39 Au   -0.00853    0.02184   -0.05210
 40 Pd    0.01068    0.03957    0.03233
 41 Pd   -0.02573   -0.06675    0.06575
 42 Pd    0.01977    0.00950    0.19174
 43 Pd    0.01534   -0.06356    0.02375
 44 Pd   -0.00343   -0.01750    0.03663
 45 Au   -0.04971   -0.01722    0.10095
 46 Pd   -0.00133   -0.02441    0.03664
 47 Au    0.03505   -0.00428    0.07351
 48 Pd   -0.01229    0.00644   -0.02539
 49 Pd   -0.01085   -0.00002   -0.04084
 50 Pd    0.01761   -0.00369   -0.03403
 51 Pd    0.02968   -0.01334   -0.03619
 52 Au   -0.06825   -0.00196   -0.01245
 53 Au    0.03033    0.03571   -0.02817
 54 Pd    0.02376    0.00986    0.01659
 55 Pd    0.00133    0.03888    0.03316
 56 Pd   -0.00114    0.03498   -0.06035
 57 Pd   -0.04657    0.03433   -0.02101
 58 Pd   -0.01418    0.00169   -0.10710
 59 Pd    0.02261    0.02602    0.01854
 60 Au    0.00603    0.04102    0.09874
 61 Pd    0.02321   -0.00291    0.00450
 62 Pd    0.01176    0.00930    0.01586
 63 Pd   -0.03227    0.01120    0.03452

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

Positions:
   0 Pd     3.683218   -0.000346   10.013316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.091805    2.470445    9.989200    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532998    0.015374    9.863539    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958706    2.477901    9.967317    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385195    3.292263   12.298702    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951746    0.822171   12.298635    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.542027    3.264882   12.303898    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105387    0.816452   12.315924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522463    1.644866   14.636799    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944787    4.110325   14.642395    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370933    1.647749   14.648842    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.802677    4.093907   14.636948    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230743    4.933493   16.963117    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794339    2.453468   16.960441    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366981    4.930408   17.072552    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957043    2.464323   16.948543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555536    4.928379    9.974343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977242    7.363574    9.979804    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366709    4.939389   10.005683    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.768348    7.352170    9.978281    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.199513    8.175298   12.283772    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787566    5.724069   12.310206    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380148    8.191947   12.313208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.987853    5.736343   12.329742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367189    6.568360   14.618731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.767515    9.010627   14.628945    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214811    6.540798   14.632806    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.640076    9.009028   14.651652    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389294    0.000641   17.092851    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619968    7.346465   16.968312    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540875   -0.018852   16.964486    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.814761    7.363480   16.931451    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379705   -0.020790    9.980596    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.803856    2.480112    9.864405    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.890370   -0.004554    9.969688    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309887    2.455371   10.007076    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679799    3.265804   12.323025    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303696    0.828704   12.317716    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235304    3.285868   12.299524    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791916    0.836984   12.310525    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.240416    1.626590   14.629727    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656467    4.100461   14.626143    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698548    1.643325   14.631333    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111440    4.091776   14.649159    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527972    4.929566   16.944410    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.143258    2.473659   17.052191    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698268    4.953478   16.944571    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.262799    2.479331   17.041534    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227239    4.934079   10.013806    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650975    7.342081    9.980723    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686073    4.904514    9.988109    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118113    7.372704    9.957105    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.560876    8.186233   12.300764    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.105172    5.731824   12.305108    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043233    8.178621   12.306687    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.620104    5.715961   12.326417    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052405    6.541318   14.638834    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484575    8.995869   14.656066    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546228    6.546933   14.644122    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967487    9.014223   14.633673    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700553   -0.029886   17.050814    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942981    7.371008   16.936259    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858784   -0.020831   16.944285    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127349    7.346111   16.937892    ( 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 17:03:10  -186.835781  -2.31
iter:   2 17:05:58  -190.553471  -2.20  -2.18
iter:   3 17:08:43  -186.193313  -2.53  -2.01
iter:   4 17:11:27  -185.262393  -3.55  -2.37
iter:   5 17:14:11  -185.227799  -4.10  -2.89
iter:   6 17:16:58  -185.218637c -4.12  -3.00
iter:   7 17:19:42  -185.213280c -4.53  -3.11
iter:   8 17:22:29  -185.205916c -4.82  -3.23
iter:   9 17:25:18  -185.205511c -5.42  -3.41
iter:  10 17:28:05  -185.207060c -5.49  -3.47
iter:  11 17:30:51  -185.204771c -5.32  -3.41
iter:  12 17:33:40  -185.204277c -5.78  -3.68
iter:  13 17:36:37  -185.204049c -6.00  -3.78
iter:  14 17:39:32  -185.203680c -6.01  -3.90
iter:  15 17:42:31  -185.203726c -6.38  -4.08c
iter:  16 17:45:42  -185.203516c -6.56  -4.18c
iter:  17 17:48:37  -185.203517c -6.83  -4.12c
iter:  18 17:51:26  -185.203475c -7.06  -4.30c
iter:  19 17:54:16  -185.203431c -7.32  -4.38c
iter:  20 17:57:07  -185.203403c -7.20  -4.47c
iter:  21 18:00:01  -185.203454c -7.51c -4.59c

Converged after 21 iterations.

Dipole moment: (-30.928620, 5.006668, -0.037451) |e|*Ang

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

Kinetic:       -338.151191
Potential:      +65.117639
External:        +0.000000
XC:             +93.885478
Entropy (-ST):   -3.462646
Local:           -4.324057
--------------------------
Free energy:   -186.934777
Extrapolated:  -185.203454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44722    1.38770
  0   476     -0.43947    1.35426
  0   477     -0.42852    1.30551
  0   478     -0.40187    1.18032

  1   475     -0.38564    1.10081
  1   476     -0.36602    1.00307
  1   477     -0.35753    0.96062
  1   478     -0.34770    0.91169


Fermi level: -0.36541

No gap

Forces in eV/Ang:
  0 Pd    0.02230   -0.00072   -0.03620
  1 Pd    0.04083   -0.00699   -0.02180
  2 Au    0.01954   -0.00771   -0.05081
  3 Pd   -0.00012   -0.01742   -0.02081
  4 Pd   -0.02609   -0.04357   -0.00033
  5 Pd    0.00800    0.00881   -0.01741
  6 Au    0.06320   -0.01562    0.02258
  7 Pd   -0.01881    0.03020    0.01154
  8 Pd    0.02246    0.00309    0.00386
  9 Pd    0.03382   -0.05276   -0.00030
 10 Pd   -0.00454   -0.05595   -0.02731
 11 Au   -0.00736   -0.01612   -0.01569
 12 Pd   -0.00721   -0.01462    0.00845
 13 Pd    0.00919   -0.02395    0.02836
 14 Au   -0.00394   -0.01828    0.02721
 15 Pd   -0.01155   -0.01109    0.01416
 16 Pd   -0.01181   -0.00377   -0.01264
 17 Pd   -0.02927    0.01746   -0.01049
 18 Pd    0.01720   -0.02165   -0.02020
 19 Pd    0.03230    0.02179   -0.03393
 20 Au    0.02396    0.02519   -0.02173
 21 Pd   -0.00738    0.02329    0.01156
 22 Pd   -0.02515   -0.03555    0.01257
 23 Pd    0.01337   -0.01058   -0.03541
 24 Pd    0.00842   -0.01574    0.02255
 25 Pd    0.02997    0.01465   -0.00195
 26 Pd    0.02260    0.03307   -0.01773
 27 Au   -0.02389    0.03892   -0.00387
 28 Au   -0.00268    0.00333    0.01565
 29 Pd    0.00731    0.01895   -0.00567
 30 Pd   -0.00731    0.02592    0.01813
 31 Pd   -0.02200    0.02042    0.00072
 32 Pd   -0.00695    0.01523   -0.02058
 33 Au   -0.00763   -0.01061   -0.04747
 34 Pd   -0.02856    0.00178   -0.02292
 35 Pd   -0.02735   -0.00201   -0.02238
 36 Pd   -0.00432   -0.03281    0.04452
 37 Pd    0.04260    0.00457    0.05367
 38 Pd   -0.02135    0.00238    0.01870
 39 Au   -0.03339   -0.02412   -0.00521
 40 Pd   -0.03824    0.02170    0.01060
 41 Pd   -0.06111   -0.01155    0.01797
 42 Pd    0.02358   -0.04031    0.03962
 43 Pd    0.02372    0.00696    0.01681
 44 Pd    0.00535   -0.01949    0.01042
 45 Au    0.01665   -0.00125    0.05391
 46 Pd   -0.00013   -0.03214    0.01586
 47 Au   -0.01765   -0.01166    0.04879
 48 Pd   -0.01945   -0.01132   -0.02331
 49 Pd   -0.00253    0.03769   -0.01641
 50 Pd    0.01525    0.01764    0.00579
 51 Pd    0.00630    0.00533   -0.01229
 52 Au   -0.00889    0.06201   -0.01479
 53 Au   -0.03525   -0.02516   -0.02560
 54 Pd    0.00697    0.04129   -0.02690
 55 Pd    0.02837   -0.01033   -0.00849
 56 Pd   -0.00301   -0.02798   -0.00628
 57 Pd   -0.00642    0.07147   -0.00796
 58 Pd   -0.02721    0.02322   -0.00364
 59 Pd   -0.00070   -0.00978   -0.00077
 60 Au    0.00982   -0.01282    0.02970
 61 Pd    0.01029    0.00558   -0.01118
 62 Pd   -0.00556    0.02986    0.01667
 63 Pd   -0.00555    0.02393   -0.00802

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

Positions:
   0 Pd     3.685188   -0.001088   10.010175    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.094445    2.471166    9.985993    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533870    0.014775    9.846155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959090    2.477789    9.961211    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385028    3.287219   12.294766    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950167    0.820964   12.292564    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.547294    3.264442   12.303905    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105446    0.817995   12.313826    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522045    1.645252   14.639469    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949367    4.106753   14.645023    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370070    1.640552   14.649161    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800554    4.092809   14.639578    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229849    4.932639   16.964915    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794838    2.451695   16.963893    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366894    4.929597   17.085460    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956333    2.463697   16.949887    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555049    4.929686    9.971573    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.974880    7.364831    9.975957    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367916    4.938475   10.002823    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770459    7.354116    9.971617    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.201588    8.179870   12.275427    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786801    5.725782   12.311348    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378189    8.188329   12.312951    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988642    5.734942   12.326667    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368270    6.565098   14.622775    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.769148    9.013220   14.629678    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216928    6.544102   14.629855    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.639256    9.013956   14.654500    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.388770   -0.000431   17.107730    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620474    7.348112   16.969674    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540407   -0.017441   16.967335    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813287    7.364177   16.929150    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379758   -0.020003    9.976690    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804307    2.480076    9.847219    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888456   -0.003827    9.965096    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307754    2.454893   10.004360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.680218    3.262652   12.328204    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307220    0.828722   12.322921    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231711    3.284656   12.297660    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.789168    0.836892   12.305391    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239147    1.629191   14.632161    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650981    4.097577   14.630600    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701138    1.639629   14.644223    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113569    4.090580   14.652468    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527890    4.928443   16.945925    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.143303    2.473238   17.067306    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697831    4.951688   16.946628    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.262306    2.478617   17.054232    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225680    4.934333   10.011864    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.651227    7.344210    9.976751    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687055    4.905380    9.987387    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119652    7.373025    9.951710    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.559470    8.192785   12.296594    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.102585    5.728067   12.300232    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043709    8.182715   12.303323    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622083    5.714496   12.326303    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051984    6.538849   14.637424    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482736    9.003096   14.657224    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543167    6.548803   14.641523    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968885    9.014626   14.634933    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701338   -0.030270   17.062909    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943461    7.371181   16.933900    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858542   -0.018854   16.945933    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126147    7.347365   16.936678    ( 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 18:04:13  -185.513846  -3.01
iter:   2 18:07:07  -185.426635  -3.06  -2.55
iter:   3 18:10:08  -185.448256c -3.68  -2.75
iter:   4 18:12:50  -185.224752c -4.19  -2.61
iter:   5 18:15:35  -185.218132c -5.05  -3.19
iter:   6 18:18:23  -185.214110c -4.90  -3.37
iter:   7 18:21:10  -185.213287c -5.33  -3.56
iter:   8 18:23:52  -185.213105c -5.78  -3.68
iter:   9 18:26:41  -185.212954c -6.31  -3.75
iter:  10 18:29:28  -185.214884c -5.81  -3.80
iter:  11 18:32:21  -185.213065c -5.96  -3.65
iter:  12 18:36:13  -185.212834c -6.50  -3.91
iter:  13 18:38:54  -185.212842c -6.87  -4.11c
iter:  14 18:41:38  -185.212763c -7.01  -4.17c
iter:  15 18:44:21  -185.212679c -6.95  -4.25c
iter:  16 18:47:05  -185.212755c -7.00  -4.34c
iter:  17 18:49:48  -185.212630c -7.30  -4.31c
iter:  18 18:52:32  -185.212610c -7.40c -4.49c

Converged after 18 iterations.

Dipole moment: (-30.363674, 5.176881, -0.037690) |e|*Ang

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

Kinetic:       -342.862401
Potential:      +69.112008
External:        +0.000000
XC:             +94.606998
Entropy (-ST):   -3.459715
Local:           -4.339358
--------------------------
Free energy:   -186.942467
Extrapolated:  -185.212610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45010    1.38911
  0   476     -0.44147    1.35191
  0   477     -0.43038    1.30240
  0   478     -0.40457    1.18107

  1   475     -0.38786    1.09923
  1   476     -0.36854    1.00295
  1   477     -0.35982    0.95940
  1   478     -0.34996    0.91032


Fermi level: -0.36795

No gap

Forces in eV/Ang:
  0 Pd    0.01264    0.00910   -0.01434
  1 Pd    0.02536   -0.00954    0.00077
  2 Au    0.01278    0.00765   -0.00915
  3 Pd    0.00066   -0.01803   -0.01176
  4 Pd   -0.00347   -0.01974   -0.00237
  5 Pd   -0.00339    0.01422   -0.01756
  6 Au    0.02938   -0.01391    0.02310
  7 Pd   -0.01424    0.02317    0.00601
  8 Pd    0.01731    0.02146    0.00262
  9 Pd    0.01791   -0.03079   -0.00236
 10 Pd    0.00405   -0.01840   -0.01499
 11 Au   -0.01367   -0.00846   -0.02667
 12 Pd   -0.00624    0.00004    0.00362
 13 Pd   -0.00564   -0.02104    0.02149
 14 Au   -0.00598   -0.01830   -0.00439
 15 Pd   -0.00106   -0.01067    0.01059
 16 Pd   -0.00411   -0.01317   -0.01493
 17 Pd   -0.01030    0.01166   -0.00173
 18 Pd    0.01782   -0.01338   -0.00824
 19 Pd    0.01511    0.00952   -0.01576
 20 Au    0.00331    0.00386    0.01072
 21 Pd    0.00331    0.01643    0.00087
 22 Pd   -0.00501   -0.02383    0.00886
 23 Pd   -0.00043    0.00658   -0.01443
 24 Pd   -0.00607   -0.01191    0.00319
 25 Pd    0.01740   -0.00576   -0.01593
 26 Pd    0.01862    0.02472   -0.01792
 27 Au   -0.01099   -0.00716   -0.02266
 28 Au   -0.00114    0.00692   -0.02185
 29 Pd    0.00499    0.00617   -0.01433
 30 Pd   -0.00403    0.01984    0.02314
 31 Pd   -0.01294    0.01246    0.01079
 32 Pd   -0.01240    0.01598   -0.03391
 33 Au   -0.00935   -0.00640    0.00406
 34 Pd   -0.00954    0.01433   -0.01850
 35 Pd   -0.00845    0.00217    0.00749
 36 Pd   -0.01050   -0.03305    0.03162
 37 Pd    0.02939    0.01685    0.02880
 38 Pd   -0.01403    0.00444    0.00886
 39 Au   -0.00272    0.00879    0.00043
 40 Pd   -0.02781    0.01100    0.00319
 41 Pd   -0.03080   -0.00975    0.00914
 42 Pd    0.01234   -0.01444    0.02696
 43 Pd    0.01550    0.00273    0.01360
 44 Pd    0.00848   -0.00637   -0.00059
 45 Au    0.01885    0.00964    0.00964
 46 Pd    0.00049   -0.02213    0.00781
 47 Au   -0.01451   -0.00775    0.01322
 48 Pd   -0.00869   -0.01117   -0.00892
 49 Pd    0.00743    0.01895   -0.01717
 50 Pd   -0.00440    0.00391    0.00112
 51 Pd   -0.00649    0.00446   -0.00638
 52 Au   -0.00644    0.00017    0.01647
 53 Au   -0.00312    0.01399    0.01204
 54 Pd    0.00474    0.00117   -0.00419
 55 Pd    0.00493   -0.00576   -0.01471
 56 Pd   -0.00222   -0.00732   -0.01148
 57 Pd   -0.00233    0.03503   -0.00720
 58 Pd   -0.01574    0.01537   -0.02064
 59 Pd   -0.00758   -0.01796    0.00536
 60 Au   -0.00023   -0.02228   -0.00411
 61 Pd   -0.00089    0.00141   -0.00688
 62 Pd   -0.00412    0.01457    0.01359
 63 Pd    0.00077    0.01828   -0.01175

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.148    46.148   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    246.605   246.605   1.2% |
Hamiltonian:                                30.100     0.114   0.0% |
 Atomic:                                     7.315     5.906   0.0% |
  XC Correction:                             1.409     1.409   0.0% |
 Calculate atomic Hamiltonians:             17.200    17.200   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.367     5.367   0.0% |
LCAO initialization:                       318.826     0.381   0.0% |
 LCAO eigensolver:                          14.585     0.004   0.0% |
  Calculate projections:                     0.141     0.141   0.0% |
  DenseAtomicCorrection:                     0.130     0.130   0.0% |
  Distribute overlap matrix:                 4.637     4.637   0.0% |
  Orbital Layouts:                           1.697     1.697   0.0% |
  Potential matrix:                          7.889     7.889   0.0% |
  Sum over cells:                            0.087     0.087   0.0% |
 LCAO to grid:                             300.518   300.518   1.4% ||
 Set positions (LCAO WFS):                   3.342     1.669   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.223     1.223   0.0% |
  ST tci:                                    0.363     0.363   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.283     1.283   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                               20498.720  2215.140  10.4% |---|
 Davidson:                               16160.681  3264.632  15.4% |-----|
  Apply H:                                1378.417  1352.242   6.4% |--|
   HMM T:                                   26.175    26.175   0.1% |
  Subspace diag:                          2584.549     0.038   0.0% |
   calc_h_matrix:                         1764.586   447.494   2.1% ||
    Apply H:                              1317.092  1287.796   6.1% |-|
     HMM T:                                 29.296    29.296   0.1% |
   diagonalize:                            122.375   122.375   0.6% |
   rotate_psi:                             697.549   697.549   3.3% ||
  calc. matrices:                         5728.110  2972.437  14.0% |-----|
   Apply H:                               2755.673  2697.399  12.7% |----|
    HMM T:                                  58.274    58.274   0.3% |
  diagonalize:                            1890.211  1890.211   8.9% |---|
  rotate_psi:                             1314.762  1314.762   6.2% |-|
 Density:                                 1357.432     0.008   0.0% |
  Atomic density matrices:                   5.509     5.509   0.0% |
  Mix:                                     504.383   504.383   2.4% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          847.398   847.390   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              707.802     2.671   0.0% |
  Atomic:                                  175.855   139.876   0.7% |
   XC Correction:                           35.979    35.979   0.2% |
  Calculate atomic Hamiltonians:           404.517   404.517   1.9% ||
  Communicate:                               0.869     0.869   0.0% |
  Poisson:                                   1.503     1.503   0.0% |
  XC 3D grid:                              122.388   122.388   0.6% |
 Orthonormalize:                            57.665     0.003   0.0% |
  calc_s_matrix:                             8.892     8.892   0.0% |
  inverse-cholesky:                          1.644     1.644   0.0% |
  projections:                              32.778    32.778   0.2% |
  rotate_psi_s:                             14.349    14.349   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      91.129    91.129   0.4% |
-------------------------------------------------------------------
Total:                                             21232.878 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 18:53:21 2023
