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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 11:46:42 2023
Arch:   x86_64
Pid:    95341
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.48 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:53:54  -234.433610
iter:   2 11:56:10  -221.185090  -1.32  -1.20
iter:   3 11:58:30  -237.412796  -1.38  -1.26
iter:   4 12:00:51  -203.502322  -1.19  -1.22
iter:   5 12:03:14  -196.187681  -0.69  -1.39
iter:   6 12:05:36  -187.329929  -1.87  -1.74
iter:   7 12:07:58  -184.396593  -2.32  -1.79
iter:   8 12:10:24  -181.867644  -1.99  -1.86
iter:   9 12:12:47  -182.739534  -2.37  -2.00
iter:  10 12:15:12  -181.758864  -2.53  -2.04
iter:  11 12:17:36  -181.484549  -3.03  -2.14
iter:  12 12:19:59  -181.185686  -3.31  -2.17
iter:  13 12:22:21  -180.975685  -2.89  -2.26
iter:  14 12:24:41  -180.915956c -3.31  -2.43
iter:  15 12:27:07  -180.885199c -3.72  -2.58
iter:  16 12:29:30  -180.929977c -3.85  -2.69
iter:  17 12:31:54  -180.828247c -3.51  -2.65
iter:  18 12:34:15  -180.811956c -4.02  -2.96
iter:  19 12:36:35  -180.809095c -4.92  -3.17
iter:  20 12:38:55  -180.810665c -5.02  -3.23
iter:  21 12:41:15  -180.810330c -4.86  -3.28
iter:  22 12:43:36  -180.811202c -5.16  -3.43
iter:  23 12:45:58  -180.808884c -5.57  -3.33
iter:  24 12:48:20  -180.808547c -5.98  -3.58
iter:  25 12:50:42  -180.808449c -5.81  -3.65
iter:  26 12:53:01  -180.808689c -6.37  -3.74
iter:  27 12:55:20  -180.808697c -6.31  -3.76
iter:  28 12:57:46  -180.808747c -6.10  -3.82
iter:  29 13:00:11  -180.811624c -6.02  -3.93
iter:  30 13:02:32  -180.809028c -6.29  -3.66
iter:  31 13:04:57  -180.808945c -6.70  -4.13c
iter:  32 13:07:24  -180.808962c -6.92  -4.28c
iter:  33 13:09:48  -180.808861c -7.19  -4.41c
iter:  34 13:12:11  -180.808812c -7.47c -4.51c

Converged after 34 iterations.

Dipole moment: (-31.391576, -2.390293, 0.033192) |e|*Ang

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

Kinetic:       -303.336280
Potential:      +37.181160
External:        +0.000000
XC:             +91.539303
Entropy (-ST):   -3.468393
Local:           -4.458799
--------------------------
Free energy:   -182.543008
Extrapolated:  -180.808812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49308    1.42262
  0   470     -0.48346    1.38234
  0   471     -0.46683    1.30919
  0   472     -0.46114    1.28324

  1   469     -0.45018    1.23210
  1   470     -0.43768    1.17218
  1   471     -0.42405    1.10537
  1   472     -0.40929    1.03196


Fermi level: -0.40290

No gap

Forces in eV/Ang:
  0 Pd   -0.08492   -0.01379   -0.04212
  1 Pd   -0.01208    0.04746   -0.06408
  2 Pd    0.06977   -0.02985   -0.04682
  3 Pd   -0.00455    0.02203    0.07809
  4 Pd   -0.00087    0.08821   -0.07922
  5 Pd   -0.07546    0.10529    0.01865
  6 Pd    0.07056   -0.03634   -0.17687
  7 Au    0.00511    0.00098    0.00105
  8 Pd    0.01880   -0.07946   -0.37423
  9 Au    0.15559    0.10436    0.16736
 10 Pd    0.12380   -0.04405   -0.03136
 11 Pd   -0.06395   -0.00673    0.11338
 12 Pd   -0.10761    0.14081   -0.07382
 13 Pd    0.02067   -0.03726   -0.16366
 14 Au    0.34097    0.12827    0.40358
 15 Pd    0.08017   -0.06158   -0.02715
 16 Pd    0.02562    0.03393    0.08578
 17 Pd   -0.00581   -0.00195    0.11793
 18 Pd   -0.00403   -0.02245    0.11195
 19 Pd   -0.07986   -0.12795    0.04097
 20 Pd    0.07958   -0.02910   -0.08761
 21 Pd   -0.09524   -0.03772   -0.15942
 22 Pd    0.10248    0.02357   -0.23381
 23 Au    0.12701   -0.07613    0.37295
 24 Pd   -0.03173   -0.09134   -0.08528
 25 Pd   -0.19602    0.09859   -0.04645
 26 Pd   -0.09540    0.10118   -0.07265
 27 Pd    0.13794    0.05844   -0.05412
 28 Pd   -0.20149   -0.05858    0.05262
 29 Au   -0.03669   -0.38559    0.45395
 30 Pd    0.04521    0.00158   -0.13319
 31 Pd   -0.08914    0.05770   -0.17038
 32 Pd    0.00222    0.07845   -0.03865
 33 Pd    0.10753   -0.02812   -0.05194
 34 Pd    0.00827    0.02636    0.07037
 35 Pd   -0.09357   -0.05251   -0.08868
 36 Pd   -0.01181   -0.04703    0.04384
 37 Pd    0.01547    0.08618   -0.15727
 38 Au    0.11184    0.19644   -0.01899
 39 Pd   -0.10893   -0.13208   -0.08303
 40 Au   -0.18817   -0.02050   -0.22413
 41 Pd   -0.03979   -0.23250   -0.26343
 42 Pd    0.12024   -0.08417   -0.09981
 43 Pd   -0.01982    0.10181   -0.02157
 44 Au   -0.08900    0.16385    0.51157
 45 Pd    0.02498    0.03913    0.22664
 46 Au   -0.21266   -0.11987    0.61608
 47 Pd    0.01196   -0.02055    0.09931
 48 Pd   -0.09949   -0.01306   -0.05656
 49 Pd   -0.09095   -0.08791   -0.04722
 50 Pd    0.08981    0.03431   -0.17078
 51 Pd    0.37233    0.03620    0.01143
 52 Au    0.22947   -0.26465   -0.23583
 53 Au   -0.24732    0.14641   -0.20777
 54 Pd   -0.32881   -0.11189   -0.26496
 55 Au   -0.15569    0.04463    0.17430
 56 Pd    0.17580    0.23465    0.10177
 57 Pd    0.19490    0.08402   -0.00845
 58 Pd   -0.05921    0.09346   -0.09000
 59 Pd   -0.16083   -0.24349   -0.04312
 60 Pd    0.05393    0.16943   -0.10207
 61 Pd    0.01519    0.01221   -0.05723
 62 Au    0.14354    0.03971    0.57916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693780   -0.001379    9.995788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119829    2.462118    9.993592    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546778   -0.002985    9.995318    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958110    2.459575   10.007809    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377243    3.285317   12.308911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951019    0.829653   12.318697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546857    3.272862   12.299146    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121547    0.819222   12.316937    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541681    1.630302   14.596242    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.974124    4.106056   14.650402    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389710    1.633843   14.630529    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789699    4.094947   14.645003    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204097    4.928825   16.943116    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798160    2.453646   16.934132    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.992662    2.470199   16.990856    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547817    4.908586    9.997285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961127    7.375510   10.008578    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376748    4.914549   10.011793    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795691    7.369871   10.011195    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206873    8.178445   12.320929    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.804052    5.730958   12.308071    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367806    8.187468   12.300891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968813    5.736225   12.293451    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.390030    6.545379   14.670961    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792921    9.001230   14.625137    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195256    6.562851   14.629020    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624083    9.020482   14.626401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391123    0.005844   16.945086    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.613473    7.366258   16.955760    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.536132   -0.038559   16.995893    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800615    7.372274   16.937178    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368416    0.005770    9.982962    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796316    2.465217    9.996135    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.875496   -0.002812    9.994806    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284334    2.460008   10.007037    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.692915    3.271245   12.307965    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282326    0.814421   12.321216    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216406    3.285114   12.301106    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.807278    0.838768   12.314934    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203965    1.625040   14.625363    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.614805    4.093570   14.611252    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698292    1.614998   14.607322    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.133060    4.087203   14.623684    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.537819    4.924926   16.948341    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.112136    2.473757   17.001655    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704770    4.918657   16.973162    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.262241    2.445385   17.012106    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216054    4.912689   10.009931    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.623674    7.370810    9.994344    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693177    4.905953    9.995278    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130017    7.375547    9.982922    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.577034    8.194860   12.317975    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.143983    5.707403   12.293250    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.027655    8.205881   12.296055    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.600742    5.722679   12.290336    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.036818    6.557455   14.651095    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.488731    9.033829   14.643842    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.559291    6.561394   14.632820    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952644    9.019710   14.624665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.686188   -0.024349   16.946186    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.963958    7.389059   16.940290    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866262    0.001221   16.944774    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.135390    7.376087   17.008414    ( 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 13:15:42  -192.351136  -1.60
iter:   2 13:18:03  -227.428401  -1.26  -1.80
iter:   3 13:20:19  -184.709246  -1.93  -1.53
iter:   4 13:22:40  -181.666314  -2.41  -2.13
iter:   5 13:25:06  -181.318664  -3.17  -2.41
iter:   6 13:27:34  -181.344233c -3.12  -2.53
iter:   7 13:30:03  -181.122481c -3.75  -2.50
iter:   8 13:32:32  -181.062234c -3.77  -2.73
iter:   9 13:35:01  -181.045994c -3.99  -2.93
iter:  10 13:37:28  -181.046459c -4.55  -3.09
iter:  11 13:39:56  -181.040775c -5.07  -3.14
iter:  12 13:42:26  -181.043023c -5.09  -3.21
iter:  13 13:44:52  -181.037338c -4.79  -3.25
iter:  14 13:47:18  -181.038884c -5.32  -3.37
iter:  15 13:49:44  -181.036758c -5.41  -3.48
iter:  16 13:52:10  -181.036802c -5.67  -3.55
iter:  17 13:54:37  -181.036394c -5.72  -3.66
iter:  18 13:57:03  -181.036075c -5.73  -3.58
iter:  19 13:59:30  -181.035441c -6.07  -3.84
iter:  20 14:01:57  -181.036002c -6.17  -3.89
iter:  21 14:04:25  -181.035605c -6.63  -4.01c
iter:  22 14:06:53  -181.035987c -6.37  -4.10c
iter:  23 14:09:22  -181.035643c -6.86  -4.18c
iter:  24 14:11:48  -181.035936c -7.09  -4.26c
iter:  25 14:14:12  -181.035821c -7.33  -4.29c
iter:  26 14:16:40  -181.035999c -7.29  -4.39c
iter:  27 14:19:08  -181.035836c -7.36  -4.39c
iter:  28 14:21:37  -181.035995c -7.44c -4.52c

Converged after 28 iterations.

Dipole moment: (-27.803487, 1.779848, 0.014685) |e|*Ang

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

Kinetic:       -313.461005
Potential:      +45.648722
External:        +0.000000
XC:             +93.001944
Entropy (-ST):   -3.473776
Local:           -4.488768
--------------------------
Free energy:   -182.772883
Extrapolated:  -181.035995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49415    1.40974
  0   470     -0.48741    1.38133
  0   471     -0.47104    1.30927
  0   472     -0.46439    1.27890

  1   469     -0.45360    1.22845
  1   470     -0.44046    1.16530
  1   471     -0.42895    1.10886
  1   472     -0.41447    1.03689


Fermi level: -0.40709

No gap

Forces in eV/Ang:
  0 Pd   -0.00820    0.02544   -0.02677
  1 Pd   -0.01498   -0.00570   -0.05492
  2 Pd    0.00599   -0.01436   -0.00225
  3 Pd    0.01007   -0.00341    0.00397
  4 Pd    0.00673    0.06002    0.02137
  5 Pd    0.03273    0.04400   -0.05851
  6 Pd    0.08736   -0.01631   -0.05424
  7 Au   -0.02508   -0.06870   -0.17192
  8 Pd    0.03898    0.02102    0.18133
  9 Au    0.03621   -0.04875    0.07903
 10 Pd   -0.05531    0.04106   -0.01489
 11 Pd   -0.01651   -0.02832    0.01736
 12 Pd   -0.03386    0.03773   -0.07811
 13 Pd    0.05780   -0.00242   -0.09243
 14 Au   -0.00448   -0.02136    0.13048
 15 Pd    0.05628   -0.04061   -0.13435
 16 Pd    0.01434    0.00731   -0.03773
 17 Pd    0.01965    0.00372    0.01529
 18 Pd   -0.00454   -0.00368    0.04349
 19 Pd   -0.09598   -0.01797   -0.00562
 20 Pd   -0.07211   -0.00996    0.05245
 21 Pd    0.03508   -0.06095    0.01243
 22 Pd    0.13880   -0.00690    0.01934
 23 Au    0.00532   -0.03993    0.05339
 24 Pd   -0.02534    0.00515   -0.02640
 25 Pd   -0.02466    0.01704   -0.07739
 26 Pd   -0.03362    0.06096    0.02199
 27 Pd    0.02325   -0.01636   -0.04703
 28 Pd   -0.02346   -0.05089    0.03161
 29 Au   -0.02261    0.07709    0.18509
 30 Pd   -0.00044   -0.02316    0.01921
 31 Pd   -0.00903    0.06451   -0.09508
 32 Pd    0.00030    0.02846   -0.06253
 33 Pd    0.02169    0.00587   -0.02186
 34 Pd   -0.00110   -0.02192    0.01035
 35 Pd   -0.02687   -0.02854   -0.04221
 36 Pd    0.00532    0.00470   -0.04455
 37 Pd   -0.05289   -0.00431   -0.06486
 38 Au   -0.01378   -0.01048   -0.13812
 39 Pd    0.08167    0.07301    0.02200
 40 Au   -0.00511   -0.10991    0.08429
 41 Pd   -0.04984    0.01389    0.13144
 42 Pd   -0.00594   -0.06643    0.00456
 43 Pd   -0.01217    0.04754   -0.02150
 44 Au    0.03380   -0.08175    0.14824
 45 Pd   -0.05024   -0.00668    0.05383
 46 Au   -0.03711    0.00810    0.20882
 47 Pd   -0.02876   -0.02197   -0.06058
 48 Pd   -0.04969   -0.01511   -0.09267
 49 Pd   -0.03697   -0.02324   -0.06664
 50 Pd    0.03679    0.02552   -0.03999
 51 Pd   -0.03428   -0.00215    0.00439
 52 Au   -0.07238    0.10663    0.00381
 53 Au    0.09775   -0.06011   -0.02282
 54 Pd    0.01795    0.03010   -0.06345
 55 Au    0.07603    0.06047   -0.02737
 56 Pd    0.00115   -0.09933   -0.01261
 57 Pd   -0.03598    0.07251   -0.02689
 58 Pd    0.03989   -0.00710   -0.07320
 59 Pd   -0.03287   -0.03370   -0.06931
 60 Pd    0.00141    0.10240   -0.01641
 61 Pd    0.01229    0.00363    0.00574
 62 Au    0.01009    0.02338    0.27309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691312    0.001228    9.992014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117925    2.462341    9.986256    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548721   -0.005142    9.994213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959158    2.459593   10.009677    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377983    3.293667   12.309869    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953322    0.836513   12.312464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557956    3.270368   12.289832    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.118822    0.811522   12.297643    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546402    1.631215   14.609797    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.981025    4.102480   14.662328    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385751    1.637653   14.628285    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786680    4.091643   14.649019    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198334    4.935628   16.932997    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805030    2.452696   16.920768    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.998368    2.470136   17.012864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.555600    4.902902    9.981697    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963205    7.376948   10.005901    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378850    4.914931   10.015659    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795108    7.369049   10.018119    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.194636    8.174096   12.321044    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.797400    5.729309   12.312368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370013    8.179933   12.299384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.986272    5.735879   12.291366    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.392940    6.539507   14.683751    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789497    9.000145   14.620618    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188916    6.566561   14.619480    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.618569    9.029173   14.627548    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.396246    0.005069   16.938817    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.607168    7.359475   16.960270    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.532923   -0.036920   17.024953    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801388    7.369701   16.936911    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.365778    0.014068    9.969178    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796390    2.469844    9.988406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879891   -0.002666    9.991404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284361    2.458026   10.009480    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688193    3.267082   12.301608    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282709    0.814092   12.317010    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210746    3.286199   12.290956    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.807766    0.841169   12.299071    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211156    1.630836   14.626323    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.610805    4.080849   14.616640    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691969    1.612325   14.617291    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134582    4.078207   14.622378    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536091    4.932120   16.945532    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.114312    2.467557   17.027624    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699580    4.918619   16.983336    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.254199    2.444112   17.046784    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213041    4.909847   10.004934    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.616280    7.368874    9.982903    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687368    4.901741    9.986931    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.135786    7.379039    9.975320    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.579963    8.195278   12.318676    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.140032    5.714562   12.289384    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.034132    8.201795   12.289708    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.596770    5.724022   12.278382    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.042523    6.565060   14.651194    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.492061    9.026943   14.644278    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.558799    6.571070   14.629645    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956048    9.020615   14.614803    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.679567   -0.032569   16.937614    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.965099    7.403647   16.936587    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867919    0.001852   16.944377    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.139138    7.379437   17.049640    ( 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 14:25:11  -182.752324  -2.32
iter:   2 14:27:36  -188.420954  -2.16  -2.23
iter:   3 14:30:07  -181.652983  -2.56  -1.92
iter:   4 14:32:38  -181.136756  -3.57  -2.48
iter:   5 14:35:07  -181.117315  -4.03  -2.92
iter:   6 14:37:35  -181.103047c -4.40  -2.98
iter:   7 14:40:04  -181.093811c -4.62  -3.11
iter:   8 14:42:34  -181.091549c -4.62  -3.28
iter:   9 14:45:04  -181.090326c -5.19  -3.42
iter:  10 14:47:34  -181.091381c -5.66  -3.49
iter:  11 14:50:01  -181.089757c -5.54  -3.52
iter:  12 14:52:30  -181.090178c -5.66  -3.63
iter:  13 14:55:02  -181.089458c -5.87  -3.79
iter:  14 14:57:34  -181.089638c -6.37  -3.85
iter:  15 15:00:05  -181.089181c -6.47  -3.98
iter:  16 15:02:34  -181.089624c -6.42  -3.91
iter:  17 15:05:03  -181.088935c -6.51  -4.05c
iter:  18 15:07:32  -181.089033c -6.86  -4.11c
iter:  19 15:10:02  -181.088926c -7.21  -4.27c
iter:  20 15:12:34  -181.089045c -7.01  -4.29c
iter:  21 15:15:05  -181.088911c -7.28  -4.45c
iter:  22 15:17:34  -181.089147c -7.16  -4.44c
iter:  23 15:20:05  -181.089001c -7.78c -4.48c

Converged after 23 iterations.

Dipole moment: (-28.839611, 1.699496, 0.003888) |e|*Ang

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

Kinetic:       -319.257718
Potential:      +50.479090
External:        +0.000000
XC:             +93.923602
Entropy (-ST):   -3.470426
Local:           -4.498761
--------------------------
Free energy:   -182.824214
Extrapolated:  -181.089001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49851    1.41211
  0   470     -0.49115    1.38109
  0   471     -0.47476    1.30896
  0   472     -0.46751    1.27580

  1   469     -0.45565    1.22016
  1   470     -0.44370    1.16261
  1   471     -0.43184    1.10441
  1   472     -0.41754    1.03325


Fermi level: -0.41088

No gap

Forces in eV/Ang:
  0 Pd   -0.00547   -0.00041   -0.06007
  1 Pd   -0.00267    0.00647   -0.05996
  2 Pd    0.01130   -0.01891   -0.03319
  3 Pd    0.01668   -0.00320   -0.04234
  4 Pd    0.02662   -0.00232    0.02822
  5 Pd    0.02578   -0.03194   -0.01798
  6 Pd   -0.00362    0.03546    0.01854
  7 Au    0.00608    0.03096    0.02732
  8 Pd   -0.03976   -0.00009    0.12624
  9 Au   -0.05190   -0.01326    0.04950
 10 Pd   -0.00507   -0.01131   -0.03362
 11 Pd    0.01906   -0.01533   -0.01900
 12 Pd   -0.01943    0.00626   -0.04371
 13 Pd    0.01555   -0.00046   -0.03083
 14 Au   -0.02439   -0.02470    0.08351
 15 Pd    0.00687    0.00138   -0.05728
 16 Pd    0.00548   -0.00146   -0.03843
 17 Pd    0.02213    0.00383   -0.03515
 18 Pd   -0.01054   -0.00094   -0.00444
 19 Pd    0.03824    0.01664   -0.01624
 20 Pd   -0.00964   -0.02783    0.04839
 21 Pd   -0.00212   -0.02786    0.02544
 22 Pd   -0.02496   -0.00805    0.05889
 23 Au   -0.04973   -0.02538    0.01371
 24 Pd    0.01249    0.06260    0.01638
 25 Pd    0.08248   -0.02401   -0.05341
 26 Pd   -0.02412    0.01469    0.02011
 27 Pd   -0.01019   -0.02512   -0.03241
 28 Pd    0.01489   -0.00783   -0.00787
 29 Au   -0.00471    0.04700    0.09111
 30 Pd    0.00553    0.01065    0.04850
 31 Pd    0.00364    0.01074   -0.06410
 32 Pd   -0.00703    0.01502   -0.08132
 33 Pd   -0.00060    0.00161   -0.04220
 34 Pd   -0.00711   -0.02251   -0.03379
 35 Pd    0.02563    0.00488    0.01408
 36 Pd    0.00371    0.00203   -0.01382
 37 Pd   -0.03381    0.00801    0.00153
 38 Au   -0.03049   -0.03050   -0.02034
 39 Pd    0.02243   -0.00326   -0.02135
 40 Au    0.06269    0.02289    0.05003
 41 Pd    0.03365    0.03273    0.09821
 42 Pd   -0.02255   -0.02518    0.01283
 43 Pd   -0.02567    0.02060   -0.01979
 44 Au   -0.00025   -0.03446    0.07171
 45 Pd   -0.02696   -0.01449   -0.00866
 46 Au    0.03787    0.03182    0.12870
 47 Pd   -0.03350   -0.00764   -0.07426
 48 Pd   -0.00294    0.00724   -0.05500
 49 Pd    0.00772    0.00696   -0.04907
 50 Pd    0.01311    0.00728   -0.02618
 51 Pd   -0.03885   -0.00749   -0.03181
 52 Au    0.01276   -0.01088   -0.02519
 53 Au   -0.00324    0.01676   -0.03682
 54 Pd    0.03978    0.00977    0.02307
 55 Au    0.02167   -0.02308    0.04607
 56 Pd   -0.01515   -0.03410   -0.01550
 57 Pd   -0.03947   -0.00848    0.00991
 58 Pd    0.02394   -0.00986   -0.06544
 59 Pd    0.01148    0.02744   -0.02650
 60 Pd   -0.02903    0.04406    0.01151
 61 Pd   -0.00095    0.00496    0.00204
 62 Au   -0.03577   -0.00489    0.12809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688918    0.002062    9.981745    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116721    2.463717    9.974460    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551617   -0.008878    9.988729    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961881    2.459322   10.005034    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382019    3.297247   12.313595    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957251    0.835473   12.307676    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562269    3.274130   12.287471    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.118674    0.812943   12.294094    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542749    1.630924   14.629872    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.977580    4.100060   14.675229    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384494    1.637171   14.622426    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787705    4.088154   14.648776    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192522    4.940242   16.922349    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810031    2.451971   16.909982    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.999817    2.467639   17.036314    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.560197    4.900425    9.967402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964981    7.377565   10.000124    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382737    4.915603   10.013114    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793364    7.368423   10.021041    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.194702    8.173762   12.319119    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794112    5.724514   12.320160    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.369807    8.172804   12.301135    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.990268    5.734795   12.297031    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.388041    6.533062   14.693556    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789694    9.007846   14.620519    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196577    6.565376   14.607903    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.612287    9.035390   14.630254    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.397868    0.001687   16.931401    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.605252    7.355298   16.961308    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.530734   -0.032706   17.052586    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802824    7.370230   16.942604    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364573    0.019231    9.953477    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795443    2.474365    9.973644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.882347   -0.002605    9.983726    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283432    2.454294   10.006205    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689257    3.265755   12.300452    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283286    0.813879   12.313789    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203918    3.288429   12.286026    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.804534    0.839339   12.289952    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.216225    1.631558   14.623019    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.616631    4.079032   14.624001    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693976    1.614079   14.632907    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132934    4.070527   14.622898    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531644    4.938601   16.941487    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.114409    2.461604   17.051785    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693975    4.916868   16.987819    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.254773    2.447167   17.083168    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207245    4.907512    9.993312    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.612236    7.369050    9.970291    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685506    4.900409    9.976419    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.140565    7.381681    9.967347    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.578552    8.194666   12.314544    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.142133    5.713679   12.282472    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.034205    8.203751   12.280423    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.598257    5.725032   12.274949    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.046543    6.565077   14.659120    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.492594    9.021340   14.643063    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554579    6.574256   14.629757    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960268    9.020310   14.601056    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.677370   -0.033781   16.930235    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961864    7.416819   16.935982    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868542    0.002892   16.944059    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.136663    7.380348   17.088162    ( 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 15:23:46  -181.734206  -2.55
iter:   2 15:26:15  -183.064522  -2.62  -2.40
iter:   3 15:28:44  -181.674544  -2.92  -2.18
iter:   4 15:31:12  -181.136959  -3.92  -2.45
iter:   5 15:33:43  -181.127622  -4.35  -3.08
iter:   6 15:36:13  -181.121142c -4.55  -3.15
iter:   7 15:38:39  -181.117539c -4.88  -3.30
iter:   8 15:41:09  -181.116783c -5.18  -3.43
iter:   9 15:43:39  -181.116388c -5.57  -3.52
iter:  10 15:46:09  -181.116148c -5.52  -3.62
iter:  11 15:48:40  -181.118239c -5.51  -3.61
iter:  12 15:51:08  -181.115613c -5.90  -3.67
iter:  13 15:53:36  -181.115380c -6.32  -3.84
iter:  14 15:56:04  -181.115406c -6.38  -4.00
iter:  15 15:58:32  -181.115276c -6.60  -4.14c
iter:  16 16:01:02  -181.115125c -6.76  -4.24c
iter:  17 16:03:31  -181.115449c -6.85  -4.30c
iter:  18 16:06:01  -181.115135c -7.19  -4.24c
iter:  19 16:08:33  -181.115182c -7.41c -4.43c

Converged after 19 iterations.

Dipole moment: (-30.118414, 1.659314, -0.000295) |e|*Ang

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

Kinetic:       -325.814013
Potential:      +55.953909
External:        +0.000000
XC:             +95.002420
Entropy (-ST):   -3.462717
Local:           -4.526139
--------------------------
Free energy:   -182.846541
Extrapolated:  -181.115182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50349    1.41449
  0   470     -0.49575    1.38191
  0   471     -0.47731    1.30053
  0   472     -0.47102    1.27168

  1   469     -0.45864    1.21342
  1   470     -0.44721    1.15828
  1   471     -0.43481    1.09730
  1   472     -0.42090    1.02802


Fermi level: -0.41529

No gap

Forces in eV/Ang:
  0 Pd    0.02053   -0.01127   -0.02249
  1 Pd    0.01290   -0.00233   -0.01516
  2 Pd   -0.01119    0.00318   -0.01852
  3 Pd    0.00232    0.00520   -0.02412
  4 Pd   -0.01980   -0.04152   -0.00296
  5 Pd   -0.03551   -0.00333    0.00919
  6 Pd   -0.01409   -0.00609    0.03270
  7 Au    0.02161    0.04847    0.04832
  8 Pd   -0.01652    0.00451    0.04650
  9 Au   -0.03958   -0.04519    0.01352
 10 Pd   -0.01467   -0.01628   -0.00150
 11 Pd    0.01860    0.00267   -0.03131
 12 Pd   -0.01142   -0.01240   -0.00202
 13 Pd   -0.00908   -0.01324    0.00481
 14 Au   -0.00934   -0.01484    0.01223
 15 Pd   -0.00481    0.02056   -0.00592
 16 Pd    0.00154   -0.01782   -0.01961
 17 Pd   -0.00612    0.01003   -0.02266
 18 Pd   -0.00782   -0.00031   -0.01316
 19 Pd    0.04773    0.03022   -0.02066
 20 Pd    0.02913    0.00930    0.00089
 21 Pd    0.01479    0.01516    0.00704
 22 Pd   -0.07853   -0.01533    0.02346
 23 Au    0.02108    0.02100    0.01136
 24 Pd    0.03505   -0.01696    0.03834
 25 Pd    0.01827    0.01230    0.00328
 26 Pd   -0.00185   -0.02724    0.01471
 27 Pd   -0.02216   -0.01198   -0.01582
 28 Pd    0.01001    0.03302   -0.01362
 29 Au    0.01821   -0.01674    0.02022
 30 Pd    0.00694    0.02993   -0.00300
 31 Pd    0.01950   -0.02064   -0.04240
 32 Pd   -0.00452   -0.01515   -0.04376
 33 Pd   -0.02077    0.00341   -0.03746
 34 Pd   -0.00623    0.00158   -0.02561
 35 Pd    0.01256    0.01336    0.01224
 36 Pd    0.01154    0.01662   -0.00667
 37 Pd    0.03679   -0.00360    0.01607
 38 Au    0.00694   -0.01116   -0.00861
 39 Pd    0.02533   -0.02089   -0.01216
 40 Au    0.03510   -0.00903    0.00158
 41 Pd    0.01164    0.04979    0.03840
 42 Pd   -0.01145    0.00961    0.02426
 43 Pd   -0.04096   -0.00557    0.00649
 44 Au   -0.00540    0.03674    0.02818
 45 Pd    0.00908   -0.01350   -0.00091
 46 Au    0.01906    0.02132    0.02770
 47 Pd    0.00391    0.01449   -0.02921
 48 Pd    0.02402   -0.00557   -0.02239
 49 Pd    0.00947    0.01993   -0.01595
 50 Pd   -0.00957   -0.00709   -0.02018
 51 Pd   -0.03831   -0.00952   -0.04936
 52 Au   -0.00429   -0.01371   -0.01551
 53 Au   -0.02127   -0.02125   -0.00203
 54 Pd    0.05497   -0.01346    0.00357
 55 Au    0.04414    0.00834    0.00647
 56 Pd   -0.01944   -0.01575   -0.00421
 57 Pd   -0.05583   -0.02334    0.03775
 58 Pd   -0.00376   -0.00961   -0.01684
 59 Pd    0.01631    0.04096    0.01048
 60 Pd   -0.04629   -0.00171    0.01184
 61 Pd   -0.00685    0.01635   -0.02446
 62 Au   -0.03626   -0.00627    0.01278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690623    0.001156    9.976365    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117824    2.463759    9.969241    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551101   -0.009538    9.985158    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962864    2.459907   10.001319    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380542    3.293897   12.314121    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953992    0.835645   12.307072    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562743    3.273896   12.289875    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120977    0.818300   12.297051    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540491    1.631503   14.641320    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.972818    4.093625   14.681025    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382003    1.635502   14.620732    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789843    4.087359   14.645372    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189208    4.940510   16.918664    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810773    2.450081   16.906716    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.999697    2.465307   17.045396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.561491    4.901753    9.961847    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965789    7.375686    9.996203    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.383056    4.917017   10.010261    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791968    7.368154   10.020864    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.199147    8.176869   12.316200    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796233    5.724436   12.322405    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371806    8.172272   12.302168    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.983519    5.732653   12.300829    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.389931    6.533573   14.698565    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793629    9.007272   14.624659    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199688    6.567071   14.604739    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.610075    9.034392   14.632748    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.396112   -0.000578   16.927159    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.605311    7.357665   16.960386    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.532123   -0.033741   17.064350    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804076    7.373712   16.943396    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366385    0.018763    9.943338    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794696    2.474017    9.964252    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880850   -0.002164    9.977107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282476    2.453470   10.002664    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.690465    3.266622   12.300962    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284862    0.815822   12.311815    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206321    3.288604   12.285755    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.804771    0.837894   12.285141    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221205    1.629791   14.620921    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.621678    4.076085   14.626337    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695100    1.620198   14.642025    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131378    4.069024   14.625810    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525482    4.940141   16.941094    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.114000    2.464155   17.063442    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693304    4.914845   16.989866    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.256271    2.450260   17.098385    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206147    4.908460    9.986708    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613451    7.368182    9.963546    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685589    4.902067    9.971265    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.141087    7.381781    9.962279    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.573965    8.193425   12.307704    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.141648    5.712580   12.278615    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.032311    8.201129   12.277432    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.604788    5.723732   12.273241    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.053423    6.566977   14.661646    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.490741    9.017476   14.642358    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546827    6.573198   14.634037    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961085    9.019189   14.594923    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.678113   -0.030009   16.928959    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955650    7.421113   16.936861    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868029    0.005189   16.940942    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.132152    7.380165   17.102749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:12:10  -181.456674  -2.96
iter:   2 16:14:41  -182.172979  -2.95  -2.56
iter:   3 16:17:12  -181.397787  -3.22  -2.33
iter:   4 16:19:42  -181.138120  -4.06  -2.59
iter:   5 16:22:13  -181.129399c -4.83  -3.19
iter:   6 16:24:45  -181.126131c -5.00  -3.36
iter:   7 16:27:17  -181.125073c -5.20  -3.47
iter:   8 16:29:49  -181.124113c -5.44  -3.59
iter:   9 16:32:21  -181.123941c -6.10  -3.72
iter:  10 16:34:52  -181.124017c -6.14  -3.78
iter:  11 16:37:18  -181.123560c -5.97  -3.87
iter:  12 16:39:48  -181.123783c -6.45  -3.89
iter:  13 16:42:16  -181.123559c -6.79  -4.12c
iter:  14 16:44:44  -181.123423c -6.88  -4.16c
iter:  15 16:47:13  -181.123528c -6.94  -4.15c
iter:  16 16:49:43  -181.123439c -7.10  -4.31c
iter:  17 16:52:12  -181.123346c -7.23  -4.43c
iter:  18 16:54:44  -181.123589c -7.20  -4.51c
iter:  19 16:57:18  -181.123437c -7.60c -4.43c

Converged after 19 iterations.

Dipole moment: (-31.189667, 1.595801, -0.001365) |e|*Ang

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

Kinetic:       -328.514097
Potential:      +58.170812
External:        +0.000000
XC:             +95.478703
Entropy (-ST):   -3.459808
Local:           -4.528951
--------------------------
Free energy:   -182.853341
Extrapolated:  -181.123437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50492    1.41551
  0   470     -0.49692    1.38185
  0   471     -0.47717    1.29450
  0   472     -0.47169    1.26927

  1   469     -0.45933    1.21105
  1   470     -0.44791    1.15590
  1   471     -0.43544    1.09454
  1   472     -0.42125    1.02388


Fermi level: -0.41647

No gap

Forces in eV/Ang:
  0 Pd    0.01569   -0.00618    0.01511
  1 Pd    0.00997    0.00078    0.01041
  2 Pd   -0.00725    0.00932   -0.00426
  3 Pd    0.00049    0.00425   -0.00675
  4 Pd   -0.00421   -0.01786   -0.02064
  5 Pd   -0.00747   -0.01212    0.00358
  6 Pd   -0.01725   -0.00360    0.01173
  7 Au   -0.00757    0.01062    0.04173
  8 Pd   -0.01578   -0.01634    0.02689
  9 Au    0.01360    0.01438   -0.00289
 10 Pd    0.00900   -0.01876    0.00146
 11 Pd   -0.00003    0.00094   -0.03434
 12 Pd    0.00255   -0.01204   -0.00509
 13 Pd   -0.01006   -0.00880   -0.00191
 14 Au   -0.00905   -0.00970   -0.00473
 15 Pd   -0.00758    0.01031    0.01306
 16 Pd    0.00272   -0.00976    0.00361
 17 Pd   -0.00541    0.00167    0.01558
 18 Pd    0.00098   -0.00344   -0.00238
 19 Pd    0.01877    0.01530   -0.02001
 20 Pd    0.01353    0.00679   -0.02535
 21 Pd    0.00645    0.01871   -0.00438
 22 Pd   -0.02582   -0.00321    0.02113
 23 Au   -0.02452   -0.01725   -0.01155
 24 Pd    0.01291    0.00326    0.01536
 25 Pd    0.02881   -0.01208    0.01126
 26 Pd    0.00794   -0.01800   -0.00617
 27 Pd   -0.01178    0.00023    0.00215
 28 Pd    0.00880    0.00851   -0.01090
 29 Au    0.00382    0.00631    0.00516
 30 Pd   -0.00037    0.02245   -0.00380
 31 Pd    0.00607   -0.02245   -0.00467
 32 Pd   -0.00163   -0.00650   -0.00226
 33 Pd   -0.00516    0.00215   -0.02538
 34 Pd   -0.00031    0.00864   -0.01278
 35 Pd    0.01304    0.00486   -0.00894
 36 Pd    0.02167   -0.00461   -0.01421
 37 Pd    0.01835   -0.00112   -0.00814
 38 Au   -0.00458   -0.00308   -0.00554
 39 Pd   -0.00462   -0.01998   -0.00338
 40 Au   -0.00176    0.03123    0.00346
 41 Pd    0.01599   -0.00146    0.00592
 42 Pd   -0.00465    0.01706    0.01380
 43 Pd   -0.02004   -0.01006    0.02621
 44 Au    0.00723    0.01455    0.02502
 45 Pd   -0.00861    0.00957    0.00418
 46 Au   -0.00611    0.01070   -0.00809
 47 Pd    0.00693    0.00960    0.00730
 48 Pd    0.01794   -0.00109   -0.00891
 49 Pd    0.00900    0.00395   -0.01166
 50 Pd   -0.01264   -0.00657   -0.02200
 51 Pd   -0.00352   -0.00368   -0.02638
 52 Au    0.00207   -0.01941   -0.00884
 53 Au   -0.01520    0.01454   -0.00967
 54 Pd    0.01265   -0.01380   -0.00104
 55 Au   -0.01253   -0.01648    0.00648
 56 Pd   -0.00153    0.02068   -0.01383
 57 Pd    0.01585   -0.01972    0.01812
 58 Pd   -0.00270   -0.01100   -0.00044
 59 Pd    0.00958    0.03201    0.01530
 60 Pd   -0.03386   -0.00230   -0.00661
 61 Pd   -0.00335    0.00853   -0.03144
 62 Au   -0.02501    0.00769   -0.01329

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.186    41.185   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    213.518   213.518   1.1% |
Hamiltonian:                                26.362     0.129   0.0% |
 Atomic:                                     2.204     1.136   0.0% |
  XC Correction:                             1.068     1.068   0.0% |
 Calculate atomic Hamiltonians:             17.867    17.867   0.1% |
 Communicate:                                0.084     0.084   0.0% |
 Initialize Hamiltonian:                     0.015     0.015   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 5.994     5.994   0.0% |
LCAO initialization:                       249.296     0.467   0.0% |
 LCAO eigensolver:                          15.285     0.018   0.0% |
  Calculate projections:                     0.216     0.216   0.0% |
  DenseAtomicCorrection:                     0.157     0.157   0.0% |
  Distribute overlap matrix:                 0.051     0.051   0.0% |
  Orbital Layouts:                           2.824     2.824   0.0% |
  Potential matrix:                         11.881    11.881   0.1% |
  Sum over cells:                            0.138     0.138   0.0% |
 LCAO to grid:                             230.492   230.492   1.2% |
 Set positions (LCAO WFS):                   3.052     0.661   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.786     1.786   0.0% |
  ST tci:                                    0.508     0.508   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.884     0.884   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               18063.094   282.784   1.5% ||
 Davidson:                               15840.762  2889.439  15.5% |-----|
  Apply H:                                1333.928  1308.334   7.0% |--|
   HMM T:                                   25.594    25.594   0.1% |
  Subspace diag:                          2510.073     0.041   0.0% |
   calc_h_matrix:                         1805.561   466.270   2.5% ||
    Apply H:                              1339.291  1311.242   7.0% |--|
     HMM T:                                 28.049    28.049   0.2% |
   diagonalize:                             52.118    52.118   0.3% |
   rotate_psi:                             652.352   652.352   3.5% ||
  calc. matrices:                         5513.043  2840.964  15.2% |-----|
   Apply H:                               2672.078  2621.510  14.0% |-----|
    HMM T:                                  50.568    50.568   0.3% |
  diagonalize:                            2351.910  2351.910  12.6% |----|
  rotate_psi:                             1242.369  1242.369   6.7% |--|
 Density:                                 1281.920     0.008   0.0% |
  Atomic density matrices:                   2.493     2.493   0.0% |
  Mix:                                     530.754   530.754   2.8% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          748.513   748.506   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              605.980     2.997   0.0% |
  Atomic:                                   55.470    32.343   0.2% |
   XC Correction:                           23.127    23.127   0.1% |
  Calculate atomic Hamiltonians:           413.675   413.675   2.2% ||
  Communicate:                               1.193     1.193   0.0% |
  Poisson:                                   1.493     1.493   0.0% |
  XC 3D grid:                              131.152   131.152   0.7% |
 Orthonormalize:                            51.648     0.003   0.0% |
  calc_s_matrix:                             9.460     9.460   0.1% |
  inverse-cholesky:                          0.643     0.643   0.0% |
  projections:                              27.754    27.754   0.1% |
  rotate_psi_s:                             13.789    13.789   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      83.548    83.548   0.4% |
-------------------------------------------------------------------
Total:                                             18677.942 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 16:58:00 2023
