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

User:   lacmarco@node428.cluster
Date:   Mon Mar 27 12:27:29 2023
Arch:   x86_64
Pid:    3331
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: 253.96 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Pd    Pd     PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Au     Au    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    PPd    AAu    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     Au                         
       Au     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 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:35:25  -235.840733
iter:   2 12:38:23  -218.586924  -1.29  -1.20
iter:   3 12:41:24  -214.902723  -1.41  -1.27
iter:   4 12:44:26  -232.570509  -0.89  -1.30
iter:   5 12:47:22  -201.374049  -0.85  -1.34
iter:   6 12:50:29  -188.408361  -1.81  -1.73
iter:   7 12:53:35  -184.535307  -1.94  -1.79
iter:   8 12:56:34  -184.007004  -2.42  -1.83
iter:   9 12:59:30  -183.410990  -2.22  -1.92
iter:  10 13:02:35  -182.220031  -2.57  -2.01
iter:  11 13:05:42  -181.969236  -2.99  -2.13
iter:  12 13:08:48  -181.770288c -3.02  -2.18
iter:  13 13:11:51  -181.521288c -2.84  -2.23
iter:  14 13:14:50  -181.508773c -3.26  -2.31
iter:  15 13:17:50  -181.474112c -3.53  -2.35
iter:  16 13:20:49  -181.494777c -3.68  -2.40
iter:  17 13:23:51  -181.466873c -3.78  -2.43
iter:  18 13:26:53  -181.423263c -3.91  -2.48
iter:  19 13:29:55  -181.419466c -3.89  -2.56
iter:  20 13:32:55  -181.414096c -4.14  -2.63
iter:  21 13:35:54  -181.415472c -4.27  -2.70
iter:  22 13:38:55  -181.414707c -4.31  -2.77
iter:  23 13:41:56  -181.405016c -4.47  -2.84
iter:  24 13:44:58  -181.389414c -4.58  -2.94
iter:  25 13:48:01  -181.383852c -4.67  -3.09
iter:  26 13:51:07  -181.380879c -4.69  -3.19
iter:  27 13:54:10  -181.378800c -5.08  -3.28
iter:  28 13:57:12  -181.377576c -5.23  -3.35
iter:  29 14:00:14  -181.376171c -5.42  -3.38
iter:  30 14:03:16  -181.374621c -5.60  -3.47
iter:  31 14:06:19  -181.374136c -5.74  -3.58
iter:  32 14:09:20  -181.373751c -5.86  -3.65
iter:  33 14:12:29  -181.373776c -6.08  -3.71
iter:  34 14:15:33  -181.373492c -6.27  -3.72
iter:  35 14:18:35  -181.373457c -6.48  -3.77
iter:  36 14:21:39  -181.373253c -6.58  -3.83
iter:  37 14:24:42  -181.373243c -6.81  -3.89
iter:  38 14:27:45  -181.373199c -6.86  -3.95
iter:  39 14:30:48  -181.373238c -6.98  -4.00
iter:  40 14:33:50  -181.373210c -7.03  -4.04c
iter:  41 14:36:52  -181.373257c -7.12  -4.06c
iter:  42 14:39:53  -181.373199c -7.29  -4.14c
iter:  43 14:42:53  -181.373255c -7.26  -4.21c
iter:  44 14:45:57  -181.373266c -7.38  -4.28c
iter:  45 14:48:59  -181.373302c -7.46c -4.36c

Converged after 45 iterations.

Dipole moment: (-29.899750, 1.062123, 0.055932) |e|*Ang

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

Kinetic:       -307.067676
Potential:      +38.327372
External:        +0.000000
XC:             +93.563567
Entropy (-ST):   -3.521810
Local:           -4.435660
--------------------------
Free energy:   -183.134207
Extrapolated:  -181.373302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50426    1.45195
  0   470     -0.49295    1.40582
  0   471     -0.47391    1.32335
  0   472     -0.46113    1.26501

  1   469     -0.44897    1.20763
  1   470     -0.42936    1.11218
  1   471     -0.41718    1.05169
  1   472     -0.39014    0.91675


Fermi level: -0.40683

No gap

Forces in eV/Ang:
  0 Pd    0.22497    0.14486    0.09322
  1 Pd   -0.14007   -0.00498    0.09110
  2 Pd   -0.09436   -0.12947    0.09820
  3 Au   -0.32433   -0.06621   -0.63555
  4 Au   -0.36729    0.28038    0.08609
  5 Pd   -0.20948   -0.26194   -0.06873
  6 Pd   -0.33479    0.04899    0.15321
  7 Pd   -0.03955   -0.00255    0.10275
  8 Pd   -0.26337    0.19817   -0.06482
  9 Pd   -0.23716    0.28413    0.30495
 10 Au   -0.18482   -0.12932    0.04144
 11 Au   -0.09020    0.65016    0.58769
 12 Pd    0.19761    0.11999   -0.09339
 13 Au   -0.01280    0.20625    0.60687
 14 Pd   -0.27810    0.02574   -0.05694
 15 Pd   -0.17111    0.01260    0.05572
 16 Au    0.10891   -0.17894   -0.44362
 17 Pd    0.05131    0.22440   -0.12035
 18 Pd    0.13688   -0.00426    0.09051
 19 Pd   -0.08472   -0.04905   -0.10832
 20 Pd    0.02469    0.41869   -0.03239
 21 Pd    0.16471    0.05376    0.17311
 22 Pd   -0.09531    0.07971    0.27949
 23 Pd   -0.00420   -0.09195    0.00254
 24 Pd   -0.04548   -0.07165   -0.23651
 25 Pd   -0.05214   -0.01639   -0.00361
 26 Au   -0.10510   -0.21041    0.00656
 27 Pd   -0.10696   -0.15303    0.18665
 28 Pd   -0.01174   -0.10802    0.01896
 29 Pd    0.02086    0.04403    0.07050
 30 Pd    0.17565   -0.05374   -0.17968
 31 Pd   -0.14849   -0.27880    0.02680
 32 Au    0.10164    0.02793   -0.84372
 33 Au    0.00372   -0.01499   -0.48567
 34 Pd    0.30500    0.06756   -0.06365
 35 Pd    0.16685    0.00138    0.07571
 36 Pd    0.22918   -0.05702    0.24789
 37 Au    0.57217    0.04623   -0.02588
 38 Pd    0.01930   -0.45439    0.21643
 39 Pd    0.34718   -0.15221   -0.22881
 40 Pd    0.27382    0.06635    0.08461
 41 Pd    0.06167    0.14614   -0.22234
 42 Pd    0.02789    0.01179   -0.04645
 43 Pd   -0.12904   -0.11080   -0.22144
 44 Pd    0.08669    0.11833   -0.10351
 45 Pd    0.00607    0.00926   -0.10907
 46 Pd    0.14233    0.24445   -0.02209
 47 Pd    0.08796    0.23997   -0.05401
 48 Pd    0.00440    0.01426    0.13398
 49 Pd    0.03818    0.00413    0.10476
 50 Pd   -0.20496   -0.13563    0.08317
 51 Pd   -0.11715   -0.05986    0.36876
 52 Pd   -0.03930   -0.01996    0.09320
 53 Pd    0.03403   -0.08550   -0.09383
 54 Pd    0.11056    0.14317    0.01905
 55 Pd    0.09127   -0.16941   -0.08823
 56 Pd    0.11481   -0.23690   -0.21212
 57 Pd   -0.04857   -0.14921   -0.17384
 58 Pd    0.00356   -0.01989   -0.54536
 59 Au    0.31335    0.15961    0.46386
 60 Au    0.04153   -0.45587    0.25968
 61 Au   -0.18974   -0.01125    0.50525
 62 Pd   -0.17049   -0.14667   -0.06609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724769    0.014486   10.009322    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107029    2.456874   10.009110    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530364   -0.012947   10.009820    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.926132    2.450751    9.936445    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.340600    3.304534   12.325441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937617    0.792930   12.309960    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.506322    3.281395   12.332154    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117081    0.818869   12.327108    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.513464    1.658065   14.627183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934849    4.124033   14.664160    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.358848    1.625316   14.637809    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787074    4.160636   14.692434    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234619    4.926743   16.941158    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794813    2.477997   17.011185    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.930755    2.459946   16.944804    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.522690    4.916004   10.005572    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.969456    7.354222    9.955638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382460    4.937184    9.987965    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.809782    7.371690   10.009051    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206386    8.186335   12.306001    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.798563    5.775737   12.313594    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.393800    8.196616   12.334144    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.949034    5.741839   12.344781    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.376909    6.543797   14.633919    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791546    9.003199   14.610014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209644    6.551353   14.633304    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623112    8.989323   14.634321    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366633   -0.015303   16.969163    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632449    7.361314   16.952394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541886    0.004403   16.957548    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813658    7.366742   16.932530    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.362481   -0.027880   10.002680    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.806257    2.460165    9.915628    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.865115   -0.001499    9.951433    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.314007    2.464128    9.993635    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.718957    3.276634   12.324403    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.306425    0.813422   12.341622    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.272075    3.281119   12.314245    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.798024    0.773685   12.338476    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.249577    1.623027   14.610784    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.661005    4.102255   14.642126    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708439    1.652863   14.611432    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123825    4.096799   14.629020    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526896    4.903664   16.928354    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129705    2.469205   16.940147    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702878    4.915670   16.939590    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297740    2.481817   16.948288    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223654    4.938741    9.994599    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634063    7.373542   10.013398    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706089    4.915157   10.010476    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.100540    7.358553   10.008317    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528086    8.185254   12.353708    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117106    5.731872   12.326153    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055790    8.182690   12.307449    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.644678    5.748185   12.318737    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061514    6.536051   14.624842    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482632    8.986674   14.612453    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534944    6.538072   14.616281    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958921    9.008375   14.579129    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.733606    0.015961   16.996883    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.962718    7.326529   16.976465    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.845769   -0.001125   17.001023    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103987    7.357450   16.943889    ( 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 14:53:27  -194.618459  -1.27
iter:   2 14:56:30  -185.653041  -1.56  -1.78
iter:   3 14:59:33  -183.041708  -2.34  -2.10
iter:   4 15:02:34  -183.554395  -2.74  -2.26
iter:   5 15:05:36  -182.322900  -3.00  -2.15
iter:   6 15:08:43  -181.913534  -2.96  -2.38
iter:   7 15:11:47  -181.848471  -3.65  -2.64
iter:   8 15:14:56  -181.820185c -3.62  -2.74
iter:   9 15:18:04  -181.810195c -4.09  -2.86
iter:  10 15:21:10  -181.809307c -4.55  -2.95
iter:  11 15:24:21  -181.818601c -4.67  -2.99
iter:  12 15:27:22  -181.799225c -4.74  -2.96
iter:  13 15:30:28  -181.795522c -4.65  -3.12
iter:  14 15:33:34  -181.794334c -5.10  -3.22
iter:  15 15:36:37  -181.794094c -5.23  -3.30
iter:  16 15:39:41  -181.794950c -5.45  -3.35
iter:  17 15:42:46  -181.801333c -5.18  -3.35
iter:  18 15:45:52  -181.793655c -5.35  -3.25
iter:  19 15:48:59  -181.792823c -5.69  -3.50
iter:  20 15:52:05  -181.792804c -5.77  -3.62
iter:  21 15:55:10  -181.792418c -5.80  -3.68
iter:  22 15:58:31  -181.792468c -5.92  -3.77
iter:  23 16:01:32  -181.792844c -6.00  -3.79
iter:  24 16:04:35  -181.792252c -6.42  -3.78
iter:  25 16:07:40  -181.792198c -6.70  -3.93
iter:  26 16:10:44  -181.792244c -6.73  -3.99
iter:  27 16:13:48  -181.792234c -6.70  -4.05c
iter:  28 16:16:55  -181.792220c -6.96  -4.10c
iter:  29 16:20:02  -181.792381c -7.07  -4.15c
iter:  30 16:23:07  -181.792260c -7.10  -4.09c
iter:  31 16:26:17  -181.792259c -7.35  -4.19c
iter:  32 16:29:21  -181.792295c -7.36  -4.30c
iter:  33 16:32:26  -181.792296c -7.50c -4.37c

Converged after 33 iterations.

Dipole moment: (-35.114985, 0.056242, 0.057717) |e|*Ang

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

Kinetic:       -328.006887
Potential:      +56.359618
External:        +0.000000
XC:             +95.996158
Entropy (-ST):   -3.524060
Local:           -4.379155
--------------------------
Free energy:   -183.554326
Extrapolated:  -181.792296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50548    1.43513
  0   470     -0.49290    1.38278
  0   471     -0.47633    1.30991
  0   472     -0.46068    1.23756

  1   469     -0.45342    1.20306
  1   470     -0.42994    1.08827
  1   471     -0.42243    1.05091
  1   472     -0.39661    0.92200


Fermi level: -0.41224

No gap

Forces in eV/Ang:
  0 Pd    0.04537    0.00959    0.09228
  1 Pd   -0.03917   -0.00846    0.06282
  2 Pd   -0.06393   -0.05017    0.03317
  3 Au   -0.04425   -0.00850   -0.23707
  4 Au    0.10049   -0.02361   -0.07349
  5 Pd   -0.06953    0.00812   -0.08049
  6 Pd   -0.04129   -0.01511   -0.02654
  7 Pd    0.02653   -0.00979    0.02360
  8 Pd   -0.07217    0.01301   -0.04115
  9 Pd   -0.02359    0.03946    0.16349
 10 Au    0.08260    0.10517    0.09677
 11 Au   -0.08547   -0.09883    0.15848
 12 Pd    0.19167    0.07301    0.05753
 13 Au   -0.01308    0.03058    0.17752
 14 Pd   -0.09882   -0.03201   -0.04701
 15 Pd   -0.05257   -0.00637    0.10215
 16 Au   -0.00617    0.03536   -0.10260
 17 Pd    0.02704   -0.01170   -0.00580
 18 Pd    0.02340    0.04237    0.00136
 19 Pd    0.02187   -0.00678   -0.02117
 20 Pd    0.02524   -0.01140    0.00641
 21 Pd   -0.02877   -0.02008   -0.12184
 22 Pd   -0.05401    0.12784   -0.00135
 23 Pd   -0.11567    0.11601    0.07522
 24 Pd   -0.05660    0.02283    0.01974
 25 Pd    0.08901    0.05330   -0.06884
 26 Au   -0.03065   -0.08268    0.02368
 27 Pd   -0.03646   -0.04715    0.04358
 28 Pd    0.01800   -0.05100   -0.01467
 29 Pd    0.03086    0.01839   -0.03853
 30 Pd    0.05804    0.02052   -0.14838
 31 Pd   -0.04414   -0.02864    0.02734
 32 Au   -0.03294    0.04097   -0.19306
 33 Au    0.05802   -0.04995   -0.14162
 34 Pd    0.10258   -0.00584   -0.03149
 35 Pd    0.12136    0.04239    0.01802
 36 Pd    0.06367   -0.06873   -0.17055
 37 Au   -0.18891    0.02702   -0.04388
 38 Pd    0.00195    0.07256   -0.12216
 39 Pd   -0.04637    0.06183    0.12455
 40 Pd    0.05814    0.03755   -0.00088
 41 Pd    0.04985   -0.00091    0.06272
 42 Pd   -0.02627    0.03570   -0.00769
 43 Pd   -0.12995   -0.03003   -0.08533
 44 Pd   -0.00894    0.06463   -0.06921
 45 Pd    0.03623    0.01257   -0.04460
 46 Pd    0.04393    0.03581   -0.05498
 47 Pd    0.03322    0.06800    0.01706
 48 Pd   -0.01274   -0.00411    0.06685
 49 Pd    0.00354   -0.00811    0.10071
 50 Pd    0.00407   -0.04442    0.09031
 51 Pd    0.05924   -0.08016   -0.19311
 52 Pd   -0.02363   -0.00530    0.01394
 53 Pd   -0.04990   -0.07627    0.01085
 54 Pd    0.04225    0.08078    0.04181
 55 Pd    0.01832   -0.05308   -0.03810
 56 Pd    0.00063   -0.08638    0.14724
 57 Pd   -0.01386   -0.00718    0.06861
 58 Pd    0.06135   -0.07482    0.18118
 59 Au   -0.03702   -0.01563    0.09735
 60 Au    0.03424   -0.06093    0.00058
 61 Au    0.05456   -0.05518    0.13961
 62 Pd   -0.04504   -0.06398   -0.09345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.732807    0.017499   10.020752    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100820    2.455874   10.017265    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522044   -0.020225   10.014801    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.916876    2.448919    9.901733    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.346718    3.305717   12.318503    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.927125    0.790289   12.300159    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.497250    3.280391   12.331297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119471    0.817756   12.331096    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.501953    1.662174   14.621772    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929047    4.132219   14.686297    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365457    1.635163   14.649035    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.776435    4.158521   14.717838    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258414    4.936411   16.946238    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793199    2.484153   17.038945    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.916108    2.456766   16.938854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.514585    4.915472   10.017585    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.970247    7.355704    9.938340    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386133    4.938924    9.985701    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.814209    7.376303   10.010424    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207653    8.184925   12.302204    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801678    5.780133   12.313863    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392853    8.195129   12.323052    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.941794    5.757007   12.348406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364103    6.555343   14.642245    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784693    9.004748   14.608997    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218750    6.557007   14.625667    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.618315    8.977369   14.637019    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.361171   -0.022566   16.976486    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634275    7.354235   16.951033    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545570    0.007025   16.954253    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.822427    7.368278   16.913749    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.355611   -0.034801   10.006055    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803999    2.465058    9.882956    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.871561   -0.007206    9.929266    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.329432    2.464396    9.989305    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.734587    3.281324   12.327411    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.316537    0.805077   12.326170    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.258978    3.284721   12.309058    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.798499    0.775547   12.327933    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.249153    1.627786   14.621424    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.671110    4.107289   14.643171    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714766    1.654735   14.615343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121306    4.100894   14.627546    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.510830    4.898858   16.915958    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129890    2.477926   16.931120    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706954    4.917181   16.933202    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.304504    2.489065   16.941930    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228504    4.949477    9.995750    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632718    7.373282   10.022576    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706995    4.914319   10.022992    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.098221    7.351825   10.019394    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.533034    8.175610   12.337401    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113970    5.731018   12.328948    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050750    8.173129   12.307379    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.650828    5.759023   12.323603    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.064767    6.527912   14.619452    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.484251    8.973954   14.625819    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532760    6.535266   14.621496    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965732    8.999859   14.591737    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.733757    0.016393   17.013877    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.967054    7.313658   16.980035    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849221   -0.007359   17.023233    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.096721    7.348417   16.932697    ( 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 16:36:54  -184.157183  -2.08
iter:   2 16:39:56  -183.634970  -2.26  -2.19
iter:   3 16:43:02  -184.332929  -2.57  -2.23
iter:   4 16:46:12  -182.013088  -3.10  -2.12
iter:   5 16:49:22  -181.896663  -3.93  -2.72
iter:   6 16:52:34  -181.877717c -4.05  -2.97
iter:   7 16:55:43  -181.873945c -4.64  -3.04
iter:   8 16:58:51  -181.865835c -4.39  -3.12
iter:   9 17:02:00  -181.869066c -4.82  -3.26
iter:  10 17:05:08  -181.863917c -5.12  -3.26
iter:  11 17:08:17  -181.863402c -5.54  -3.42
iter:  12 17:11:27  -181.862625c -5.58  -3.49
iter:  13 17:14:35  -181.862193c -5.53  -3.57
iter:  14 17:17:33  -181.861995c -5.90  -3.66
iter:  15 17:20:37  -181.862115c -6.17  -3.71
iter:  16 17:23:46  -181.861930c -6.27  -3.73
iter:  17 17:26:55  -181.861937c -6.25  -3.76
iter:  18 17:30:01  -181.861784c -6.29  -3.85
iter:  19 17:33:06  -181.861640c -6.42  -3.92
iter:  20 17:36:11  -181.861648c -6.60  -4.03c
iter:  21 17:39:18  -181.861649c -6.73  -4.03c
iter:  22 17:42:20  -181.861576c -6.87  -4.13c
iter:  23 17:45:25  -181.861613c -6.68  -4.14c
iter:  24 17:48:29  -181.861573c -7.12  -4.23c
iter:  25 17:51:31  -181.861570c -7.43c -4.31c

Converged after 25 iterations.

Dipole moment: (-35.287224, 0.846981, 0.059680) |e|*Ang

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

Kinetic:       -330.166873
Potential:      +58.093760
External:        +0.000000
XC:             +96.401459
Entropy (-ST):   -3.520087
Local:           -4.429872
--------------------------
Free energy:   -183.621614
Extrapolated:  -181.861570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50655    1.42482
  0   470     -0.49424    1.37311
  0   471     -0.47745    1.29869
  0   472     -0.46246    1.22900

  1   469     -0.45595    1.19793
  1   470     -0.43155    1.07839
  1   471     -0.42380    1.03982
  1   472     -0.40000    0.92099


Fermi level: -0.41584

No gap

Forces in eV/Ang:
  0 Pd    0.01923   -0.01585    0.00212
  1 Pd    0.01029   -0.01451    0.00046
  2 Pd   -0.02904   -0.00865   -0.02836
  3 Au   -0.00023    0.00671   -0.10514
  4 Au   -0.02245   -0.02179   -0.04796
  5 Pd    0.02510    0.08403    0.00354
  6 Pd    0.14877    0.00187   -0.03383
  7 Pd    0.01760   -0.02728    0.04018
  8 Pd    0.05319   -0.03849   -0.05558
  9 Pd    0.04930   -0.00430    0.00034
 10 Au    0.01484   -0.01743    0.00418
 11 Au   -0.02095   -0.00234    0.07653
 12 Pd    0.12077    0.03805    0.05131
 13 Au    0.00939   -0.01929    0.12773
 14 Pd   -0.04850   -0.04304    0.00317
 15 Pd    0.00260   -0.00781    0.06972
 16 Au    0.01127   -0.00023   -0.09321
 17 Pd   -0.00879   -0.01662    0.01542
 18 Pd   -0.01498    0.01287   -0.04404
 19 Pd   -0.01527    0.01660    0.04006
 20 Pd   -0.02175   -0.05796    0.08061
 21 Pd   -0.02980   -0.03629   -0.06706
 22 Pd    0.01521    0.00028   -0.02384
 23 Pd   -0.01211    0.02203    0.00129
 24 Pd   -0.04056    0.03527    0.01722
 25 Pd   -0.01301   -0.05627   -0.06837
 26 Au    0.04566    0.10055   -0.02172
 27 Pd   -0.00685   -0.00817    0.01319
 28 Pd    0.02783   -0.01114    0.01772
 29 Pd   -0.00099    0.01059   -0.03498
 30 Pd    0.04489    0.02641   -0.09215
 31 Pd   -0.00361    0.00994    0.01016
 32 Au    0.00041   -0.00239   -0.10094
 33 Au   -0.00231    0.01466   -0.08797
 34 Pd   -0.00464    0.01223    0.00173
 35 Pd   -0.07603    0.00304    0.04147
 36 Pd   -0.04766    0.00347   -0.04339
 37 Au   -0.06112   -0.00845   -0.01027
 38 Pd    0.01901    0.03685   -0.08206
 39 Pd   -0.02678    0.01307    0.07166
 40 Pd   -0.06193   -0.01333   -0.08810
 41 Pd   -0.04574   -0.05088    0.03776
 42 Pd   -0.00499    0.01498   -0.05332
 43 Pd   -0.08504    0.00180    0.03886
 44 Pd   -0.03675    0.00191   -0.00081
 45 Pd    0.03032    0.00693    0.03041
 46 Pd    0.00955   -0.01007   -0.02334
 47 Pd    0.03409    0.01142    0.01559
 48 Pd    0.00214   -0.00811   -0.01612
 49 Pd   -0.02237   -0.00281    0.04084
 50 Pd    0.01244   -0.01409    0.02623
 51 Pd    0.02452    0.03191   -0.10088
 52 Pd    0.02257    0.00929    0.03825
 53 Pd    0.01806    0.03850    0.07455
 54 Pd   -0.02099   -0.04728    0.03841
 55 Pd    0.01168    0.00050   -0.02698
 56 Pd    0.01391    0.02597    0.04383
 57 Pd   -0.01492    0.04298    0.02243
 58 Pd   -0.01796    0.02340    0.12898
 59 Au   -0.02787   -0.01981    0.05894
 60 Au    0.00273   -0.01968    0.04190
 61 Au    0.03240   -0.02485    0.06903
 62 Pd   -0.00189   -0.02749   -0.02067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.739557    0.017249   10.025840    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099138    2.453529   10.020878    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514530   -0.024792   10.013392    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.911706    2.448790    9.871315    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.344194    3.304659   12.309888    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.925450    0.799209   12.296569    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.512023    3.280505   12.327216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122532    0.813672   12.338498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.503377    1.659581   14.611962    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932248    4.136176   14.696271    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369021    1.635918   14.654061    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.769144    4.160668   14.740658    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.284583    4.945769   16.954559    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793778    2.484943   17.069603    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.902670    2.449933   16.936736    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.510999    4.914289   10.031745    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.972601    7.355337    9.917087    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386608    4.938488    9.986300    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.814572    7.379752   10.005510    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205667    8.186364   12.305578    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800076    5.776151   12.324582    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.389335    8.189981   12.310745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940603    5.763199   12.347995    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.357604    6.562209   14.645589    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776441    9.009693   14.609727    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220204    6.551544   14.613608    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.622073    8.985223   14.635172    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357645   -0.027181   16.981965    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638630    7.349518   16.952982    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546940    0.009656   16.948678    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.832639    7.372123   16.893400    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.351778   -0.037496   10.008829    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803708    2.466735    9.852829    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873716   -0.007487    9.906656    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.336194    2.466472    9.987574    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.731188    3.283518   12.334478    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.315151    0.802090   12.315750    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.248707    3.285190   12.305587    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.801319    0.778901   12.314046    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.247153    1.630576   14.633895    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.668037    4.107750   14.632210    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711360    1.649376   14.620761    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119822    4.104510   14.619623    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.492716    4.896719   16.915341    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125481    2.482084   16.927067    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.712586    4.918726   16.934297    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.309062    2.491695   16.936286    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235344    4.956281    9.997999    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632516    7.372170   10.024574    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704539    4.913647   10.033727    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.097977    7.346709   10.027521    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537603    8.175918   12.319574    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115602    5.731837   12.335591    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051423    8.174220   12.316851    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.650909    5.757530   12.330681    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068021    6.524042   14.613356    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487301    8.971412   14.635686    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529692    6.539200   14.625602    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965931    8.999657   14.611032    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.731659    0.014709   17.030533    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.969272    7.303856   16.988296    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.853911   -0.013104   17.043426    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.092856    7.340578   16.925354    ( 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 17:56:15  -182.401030  -2.45
iter:   2 17:59:16  -183.006798  -2.74  -2.51
iter:   3 18:02:19  -182.455517  -3.03  -2.32
iter:   4 18:05:24  -181.917954  -3.72  -2.43
iter:   5 18:08:27  -181.903443  -4.45  -3.06
iter:   6 18:11:39  -181.899753c -4.61  -3.16
iter:   7 18:14:50  -181.897116c -4.91  -3.24
iter:   8 18:17:58  -181.895037c -4.84  -3.36
iter:   9 18:21:06  -181.896471c -5.42  -3.51
iter:  10 18:24:13  -181.895249c -5.47  -3.50
iter:  11 18:27:21  -181.894287c -5.62  -3.58
iter:  12 18:30:27  -181.893773c -5.85  -3.68
iter:  13 18:33:36  -181.893559c -6.05  -3.81
iter:  14 18:36:43  -181.893356c -6.26  -3.86
iter:  15 18:39:54  -181.893708c -6.36  -3.93
iter:  16 18:43:03  -181.893377c -6.44  -3.94
iter:  17 18:46:09  -181.893239c -6.63  -3.95
iter:  18 18:49:15  -181.893239c -6.65  -4.14c
iter:  19 18:52:25  -181.893200c -6.95  -4.19c
iter:  20 18:55:39  -181.893179c -7.07  -4.27c
iter:  21 18:58:48  -181.893292c -6.97  -4.39c
iter:  22 19:01:59  -181.893212c -7.46c -4.44c

Converged after 22 iterations.

Dipole moment: (-34.393683, 2.081425, 0.062987) |e|*Ang

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

Kinetic:       -332.721383
Potential:      +60.150719
External:        +0.000000
XC:             +96.902652
Entropy (-ST):   -3.510336
Local:           -4.470031
--------------------------
Free energy:   -183.648380
Extrapolated:  -181.893212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50741    1.41713
  0   470     -0.49523    1.36558
  0   471     -0.47846    1.29082
  0   472     -0.46553    1.23060

  1   469     -0.45602    1.18509
  1   470     -0.43448    1.07939
  1   471     -0.42404    1.02736
  1   472     -0.40243    0.91949


Fermi level: -0.41857

No gap

Forces in eV/Ang:
  0 Pd   -0.02718   -0.01065   -0.04162
  1 Pd    0.02984   -0.00426    0.01466
  2 Pd    0.03387    0.02290   -0.02305
  3 Au    0.02990   -0.00663   -0.03672
  4 Au    0.01520   -0.02835   -0.01207
  5 Pd    0.06985    0.05620   -0.02633
  6 Pd    0.07567    0.00034   -0.02313
  7 Pd   -0.02585    0.01374    0.00360
  8 Pd    0.04925    0.01232   -0.01517
  9 Pd    0.03790   -0.02049   -0.05609
 10 Au    0.05287    0.00877   -0.01344
 11 Au    0.00176   -0.02757    0.05614
 12 Pd    0.03308   -0.02464    0.01200
 13 Au    0.01607   -0.03456    0.04176
 14 Pd    0.00742   -0.02714    0.01109
 15 Pd    0.02882   -0.00479    0.01582
 16 Au    0.00000   -0.01052   -0.06154
 17 Pd    0.00147   -0.01523    0.01254
 18 Pd   -0.01295   -0.04289   -0.02181
 19 Pd   -0.00790    0.01106    0.02019
 20 Pd   -0.04327   -0.05648    0.02023
 21 Pd   -0.03677   -0.01685    0.01512
 22 Pd    0.04170   -0.03075   -0.01937
 23 Pd    0.01525   -0.01843   -0.04503
 24 Pd    0.00004    0.00761   -0.00708
 25 Pd   -0.00523   -0.00194    0.00083
 26 Au    0.00972    0.02382   -0.00295
 27 Pd    0.03221    0.01936    0.00788
 28 Pd    0.02781    0.04882   -0.03006
 29 Pd   -0.02631   -0.00668   -0.02521
 30 Pd    0.02286    0.02029   -0.02677
 31 Pd    0.01049    0.02674   -0.00015
 32 Au    0.00668   -0.00028   -0.02898
 33 Au   -0.01339    0.02793   -0.05269
 34 Pd   -0.06330    0.00630    0.01184
 35 Pd   -0.05201   -0.06010    0.00827
 36 Pd   -0.07924    0.02122    0.05210
 37 Au   -0.05401   -0.04820   -0.00768
 38 Pd    0.02108    0.02637   -0.01452
 39 Pd   -0.05455   -0.01177    0.00499
 40 Pd   -0.07719   -0.04309   -0.01944
 41 Pd   -0.05062   -0.03246   -0.00318
 42 Pd    0.02604   -0.04921   -0.03470
 43 Pd   -0.01072    0.00177    0.05538
 44 Pd   -0.03656   -0.04528   -0.00405
 45 Pd   -0.00470   -0.01947    0.01183
 46 Pd   -0.02384   -0.02226    0.00677
 47 Pd   -0.01589   -0.02742    0.01971
 48 Pd    0.00973    0.00966    0.00039
 49 Pd   -0.00838   -0.00250    0.01374
 50 Pd    0.00671    0.01818   -0.00658
 51 Pd    0.01686    0.08443    0.01264
 52 Pd    0.03395    0.00721    0.01660
 53 Pd    0.02364    0.07141    0.03336
 54 Pd   -0.03724   -0.03695   -0.02403
 55 Pd   -0.03726    0.04720    0.02254
 56 Pd    0.03758    0.09801   -0.03694
 57 Pd    0.03066    0.04469   -0.02240
 58 Pd   -0.05974    0.04777   -0.00098
 59 Au   -0.00003   -0.01870    0.03895
 60 Au   -0.00572   -0.00863    0.04388
 61 Au   -0.01516   -0.00134    0.03504
 62 Pd    0.02557    0.03369    0.03619

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.739146    0.016226   10.023850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101481    2.452209   10.024886    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515397   -0.024272   10.010878    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.912776    2.447706    9.853508    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.346656    3.300830   12.304870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.932095    0.808367   12.290852    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524222    3.280377   12.322988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120606    0.814068   12.341513    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.508222    1.660867   14.606607    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937068    4.135796   14.695357    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377704    1.638877   14.655531    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.765753    4.156974   14.757337    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.299423    4.946733   16.959200    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795668    2.481710   17.087018    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.897816    2.444198   16.936624    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.512420    4.913281   10.039425    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.973278    7.354330    9.901335    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.387457    4.936580    9.987750    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.813665    7.376158   10.001622    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.204425    8.187935   12.308475    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794790    5.768454   12.330076    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383560    8.186217   12.307326    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.944337    5.763451   12.345836    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.355670    6.563733   14.642286    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.773138    9.012289   14.609097    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221449    6.550721   14.609199    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623626    8.988586   14.634725    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359866   -0.027086   16.985437    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.643542    7.353198   16.949588    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544647    0.009933   16.943468    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.839487    7.375960   16.881710    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.351054   -0.035807   10.010082    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.804004    2.467913    9.836555    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873679   -0.005023    9.890885    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.332449    2.467800    9.987924    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.726198    3.277472   12.337842    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.306436    0.802605   12.316638    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.236686    3.279924   12.302892    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.804742    0.783747   12.306599    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.239534    1.630778   14.639807    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.659073    4.103320   14.626911    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705153    1.644089   14.622665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122193    4.100089   14.612992    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.483998    4.895684   16.920204    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119733    2.478937   16.924116    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.714192    4.916987   16.935131    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.308330    2.490618   16.934583    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235958    4.956270   10.001267    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633440    7.372999   10.026511    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702947    4.913020   10.040253    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.098542    7.346592   10.030624    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541812    8.184906   12.313343    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119760    5.732829   12.339814    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053686    8.181855   12.323615    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.647233    5.754175   12.330420    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.064769    6.527639   14.613679    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.492915    8.980952   14.636149    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532318    6.545455   14.624949    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959718    9.004141   14.618663    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.730837    0.011880   17.042182    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.969829    7.298458   16.996298    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.854042   -0.015821   17.056356    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.093934    7.341266   16.926075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:06:25  -182.300376  -2.76
iter:   2 19:09:27  -184.631612  -2.70  -2.52
iter:   3 19:12:27  -182.005956  -3.05  -2.11
iter:   4 19:15:28  -181.918360  -4.07  -2.87
iter:   5 19:18:28  -181.915594c -4.65  -3.24
iter:   6 19:21:23  -181.912299c -5.04  -3.30
iter:   7 19:24:20  -181.910926c -5.09  -3.40
iter:   8 19:27:17  -181.910418c -5.39  -3.56
iter:   9 19:30:18  -181.910355c -5.71  -3.64
iter:  10 19:33:19  -181.911189c -5.81  -3.68
iter:  11 19:36:19  -181.909778c -5.83  -3.65
iter:  12 19:39:21  -181.909492c -6.17  -3.91
iter:  13 19:42:20  -181.909562c -6.41  -3.98
iter:  14 19:45:21  -181.909458c -6.76  -4.06c
iter:  15 19:48:22  -181.909421c -6.85  -4.12c
iter:  16 19:51:21  -181.909597c -6.79  -4.13c
iter:  17 19:54:20  -181.909359c -6.87  -4.10c
iter:  18 19:57:21  -181.909277c -7.05  -4.34c
iter:  19 20:00:22  -181.909324c -7.36  -4.44c
iter:  20 20:03:24  -181.909303c -7.38  -4.52c
iter:  21 20:06:26  -181.909294c -7.64c -4.60c

Converged after 21 iterations.

Dipole moment: (-33.116244, 2.804517, 0.063166) |e|*Ang

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

Kinetic:       -334.419479
Potential:      +61.503728
External:        +0.000000
XC:             +97.233901
Entropy (-ST):   -3.505564
Local:           -4.474663
--------------------------
Free energy:   -183.662076
Extrapolated:  -181.909294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50792    1.41423
  0   470     -0.49605    1.36390
  0   471     -0.48011    1.29282
  0   472     -0.46750    1.23417

  1   469     -0.45586    1.17845
  1   470     -0.43642    1.08302
  1   471     -0.42403    1.02126
  1   472     -0.40376    0.92005


Fermi level: -0.41978

No gap

Forces in eV/Ang:
  0 Pd   -0.03253   -0.00674   -0.01977
  1 Pd    0.01384   -0.00041    0.01996
  2 Pd    0.02782    0.01342    0.00171
  3 Au    0.03332    0.00191   -0.00966
  4 Au    0.01254   -0.01633   -0.00082
  5 Pd    0.03995    0.00681   -0.00923
  6 Pd    0.00321   -0.00193   -0.01492
  7 Pd   -0.02636    0.00503   -0.01932
  8 Pd    0.03630    0.01131   -0.00176
  9 Pd   -0.00196   -0.00630   -0.03741
 10 Au   -0.00050   -0.01045   -0.00084
 11 Au    0.01789    0.01911    0.03651
 12 Pd   -0.01297   -0.02593    0.00046
 13 Au    0.01025   -0.02791    0.01992
 14 Pd    0.02446   -0.00814    0.00123
 15 Pd    0.02787    0.00193   -0.01453
 16 Au   -0.01096   -0.00355   -0.01684
 17 Pd   -0.00070   -0.01065   -0.00487
 18 Pd   -0.00119   -0.03417    0.01566
 19 Pd   -0.01588    0.01055   -0.01452
 20 Pd   -0.01565   -0.01829    0.00020
 21 Pd   -0.01375    0.01361    0.02188
 22 Pd    0.01924   -0.01831   -0.01918
 23 Pd    0.02167   -0.01753   -0.02563
 24 Pd   -0.00280    0.00355   -0.02262
 25 Pd   -0.01961   -0.00867    0.01979
 26 Au    0.00663    0.04425   -0.01074
 27 Pd    0.02539    0.02894   -0.00217
 28 Pd    0.02058    0.04496   -0.02193
 29 Pd   -0.01864   -0.00595   -0.01221
 30 Pd    0.00181    0.00040    0.01107
 31 Pd    0.02575    0.01858   -0.01600
 32 Au   -0.00076   -0.00459   -0.01203
 33 Au   -0.01057    0.01262   -0.02012
 34 Pd   -0.04514   -0.00155    0.01491
 35 Pd   -0.02713   -0.04137   -0.00821
 36 Pd   -0.04124    0.01320    0.04076
 37 Au   -0.00568   -0.02160    0.01017
 38 Pd    0.00533    0.00573   -0.00726
 39 Pd   -0.02633   -0.00740   -0.00111
 40 Pd   -0.02853   -0.02930    0.00649
 41 Pd   -0.03048   -0.01851   -0.00146
 42 Pd    0.00996   -0.02242    0.00298
 43 Pd    0.02279   -0.01102    0.00765
 44 Pd   -0.01471   -0.04419   -0.01398
 45 Pd   -0.00580   -0.01787   -0.02445
 46 Pd   -0.02856   -0.03273    0.02250
 47 Pd   -0.02853   -0.02727    0.01039
 48 Pd    0.00770    0.01384    0.02176
 49 Pd    0.00940   -0.00359    0.01173
 50 Pd    0.00597    0.02690    0.00133
 51 Pd    0.00350    0.04600    0.02370
 52 Pd    0.00570    0.01513    0.01462
 53 Pd    0.01940    0.03333   -0.00269
 54 Pd   -0.01474   -0.02019   -0.01782
 55 Pd   -0.00199    0.01450    0.02146
 56 Pd    0.01062    0.06184   -0.02967
 57 Pd    0.01545    0.01413   -0.01297
 58 Pd   -0.02352    0.02792   -0.01691
 59 Au   -0.00831   -0.02202    0.01060
 60 Au    0.00517    0.00065    0.00882
 61 Au   -0.00851    0.00409    0.01776
 62 Pd    0.02690    0.03754    0.02816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.734913    0.014856   10.021464    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103791    2.451588   10.029303    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518663   -0.022779   10.010538    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.917565    2.447792    9.844658    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.349826    3.297004   12.302268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939078    0.812581   12.287550    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528944    3.279923   12.319120    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116825    0.814410   12.340043    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.514678    1.662354   14.604059    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938269    4.135060   14.691226    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.380505    1.638794   14.656753    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.766566    4.157858   14.768745    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.304157    4.944337   16.961556    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797579    2.476895   17.097026    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.898823    2.440873   16.936358    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.516390    4.913183   10.040857    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.971857    7.354000    9.893347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.387669    4.934200    9.987508    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.813301    7.370964   10.002528    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.201840    8.190001   12.307281    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791332    5.763130   12.332440    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379580    8.186740   12.307638    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.947640    5.762083   12.342127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.357136    6.562966   14.638595    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.770901    9.014098   14.606108    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219532    6.549021   14.609566    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.625283    8.996472   14.632973    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363646   -0.023330   16.986414    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.648185    7.359976   16.945730    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541707    0.009434   16.939682    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.842345    7.377399   16.878181    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.354264   -0.032789   10.008378    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803594    2.467852    9.828228    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.872665   -0.002948    9.882088    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.325893    2.467937    9.989927    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.721282    3.270567   12.338063    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.298456    0.804028   12.320449    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.230446    3.275786   12.303263    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806518    0.786961   12.301530    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.233128    1.630576   14.643198    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.652662    4.098244   14.625520    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699207    1.639495   14.624069    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123810    4.096431   14.611260    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.483097    4.893575   16.922057    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115741    2.472391   16.920735    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.714458    4.914201   16.931662    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.304489    2.485702   16.936690    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.232646    4.953020   10.003887    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634671    7.375065   10.030572    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703732    4.912234   10.044919    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.099811    7.349942   10.032736    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.544176    8.193217   12.312093    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121541    5.735363   12.343513    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056765    8.188147   12.325784    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.644405    5.750619   12.328688    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.064143    6.530028   14.616182    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.495816    8.991624   14.634018    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534808    6.549400   14.623953    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955330    9.008771   14.621523    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.728584    0.007551   17.047863    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.971094    7.296654   16.999779    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.853868   -0.016685   17.063930    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.097703    7.345975   16.929168    ( 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 20:10:57  -182.252121  -2.89
iter:   2 20:14:09  -182.236406  -3.01  -2.56
iter:   3 20:17:20  -182.397913c -3.37  -2.59
iter:   4 20:20:30  -181.926073  -3.92  -2.47
iter:   5 20:23:38  -181.919340  -4.82  -3.19
iter:   6 20:26:46  -181.916238c -4.95  -3.34
iter:   7 20:29:53  -181.915350c -5.26  -3.45
iter:   8 20:33:01  -181.915068c -5.35  -3.56
iter:   9 20:36:07  -181.915935c -5.83  -3.69
iter:  10 20:39:12  -181.914742c -6.06  -3.63
iter:  11 20:42:16  -181.914855c -6.07  -3.75
iter:  12 20:45:23  -181.914621c -6.31  -3.90
iter:  13 20:48:29  -181.914602c -6.42  -3.97
iter:  14 20:51:38  -181.914635c -6.70  -4.03c
iter:  15 20:54:48  -181.914907c -6.61  -4.08c
iter:  16 20:57:55  -181.914556c -6.66  -3.97
iter:  17 21:01:01  -181.914572c -6.80  -4.07c
iter:  18 21:04:10  -181.914484c -6.94  -4.30c
iter:  19 21:07:19  -181.914478c -7.29  -4.42c
iter:  20 21:10:27  -181.914468c -7.49c -4.49c

Converged after 20 iterations.

Dipole moment: (-32.226227, 3.252117, 0.063362) |e|*Ang

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

Kinetic:       -335.421035
Potential:      +62.331622
External:        +0.000000
XC:             +97.400815
Entropy (-ST):   -3.505108
Local:           -4.473316
--------------------------
Free energy:   -183.667022
Extrapolated:  -181.914468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50900    1.41514
  0   470     -0.49722    1.36522
  0   471     -0.48176    1.29640
  0   472     -0.46905    1.23742

  1   469     -0.45675    1.17861
  1   470     -0.43789    1.08601
  1   471     -0.42486    1.02109
  1   472     -0.40457    0.91983


Fermi level: -0.42064

No gap

Forces in eV/Ang:
  0 Pd   -0.01561   -0.00430    0.00096
  1 Pd    0.00204   -0.00170    0.00670
  2 Pd    0.00301    0.00613    0.00970
  3 Au    0.00543    0.00124    0.00116
  4 Au   -0.00122    0.00292    0.01974
  5 Pd   -0.01030   -0.01502   -0.01320
  6 Pd   -0.03390   -0.00170   -0.00250
  7 Pd   -0.00530    0.00257   -0.01434
  8 Pd   -0.01653    0.01160   -0.01044
  9 Pd   -0.00961    0.00369   -0.02379
 10 Au   -0.00441    0.03582   -0.00024
 11 Au   -0.01409    0.00225    0.01255
 12 Pd   -0.01473   -0.00269    0.01101
 13 Au   -0.00382   -0.00382    0.00683
 14 Pd    0.01723    0.01275   -0.00031
 15 Pd    0.00404    0.00463   -0.02256
 16 Au   -0.00376    0.00376    0.01076
 17 Pd   -0.00299    0.00137   -0.01550
 18 Pd    0.00065   -0.00454    0.02667
 19 Pd   -0.00478    0.00056   -0.00192
 20 Pd    0.00871    0.00966   -0.00217
 21 Pd   -0.00057    0.01780    0.00587
 22 Pd   -0.00760   -0.00019   -0.00787
 23 Pd    0.00177    0.00090   -0.00419
 24 Pd    0.00683   -0.00016   -0.01566
 25 Pd    0.01490    0.02753    0.00841
 26 Au   -0.01849   -0.01966   -0.01802
 27 Pd    0.00607    0.01726    0.00176
 28 Pd    0.00784    0.01485   -0.02144
 29 Pd   -0.01017   -0.00392   -0.00303
 30 Pd   -0.00472   -0.01069    0.02170
 31 Pd    0.01804    0.00397   -0.02778
 32 Au    0.00270   -0.00187   -0.01284
 33 Au    0.00342   -0.00025   -0.00801
 34 Pd   -0.00937   -0.00352    0.00807
 35 Pd    0.00266    0.00028    0.00189
 36 Pd    0.00204    0.00133    0.00539
 37 Au    0.01479    0.01259    0.01803
 38 Pd   -0.00833   -0.00016   -0.00579
 39 Pd   -0.00920    0.01031    0.00712
 40 Pd    0.02291   -0.00380    0.01257
 41 Pd    0.00919    0.00219    0.00210
 42 Pd   -0.00996   -0.00630    0.00499
 43 Pd    0.02601   -0.01411   -0.02293
 44 Pd    0.00424   -0.02512   -0.01652
 45 Pd    0.00331   -0.00681   -0.03343
 46 Pd   -0.00963   -0.02174    0.02552
 47 Pd   -0.01140   -0.01335    0.00114
 48 Pd    0.00507    0.00112    0.02223
 49 Pd    0.01660    0.00158    0.01012
 50 Pd    0.00206    0.00780    0.00567
 51 Pd    0.00060   -0.00828    0.01732
 52 Pd   -0.01113    0.00380    0.00571
 53 Pd   -0.00403   -0.01560   -0.00677
 54 Pd    0.00679    0.00394    0.01293
 55 Pd    0.00270    0.00520    0.00397
 56 Pd   -0.00582   -0.00722   -0.00433
 57 Pd    0.00138   -0.00199   -0.00119
 58 Pd    0.00758   -0.00857   -0.00762
 59 Au   -0.00086   -0.01863   -0.00284
 60 Au    0.00731   -0.00612   -0.01631
 61 Au    0.00226   -0.00618    0.01167
 62 Pd    0.01881    0.01045    0.00455

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.993    51.993   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    305.736   305.736   1.0% |
Hamiltonian:                                35.758     0.130   0.0% |
 Atomic:                                     7.789     6.392   0.0% |
  XC Correction:                             1.397     1.397   0.0% |
 Calculate atomic Hamiltonians:             20.713    20.713   0.1% |
 Communicate:                                0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 6.995     6.995   0.0% |
LCAO initialization:                       273.085     0.426   0.0% |
 LCAO eigensolver:                          11.014     0.003   0.0% |
  Calculate projections:                     0.190     0.190   0.0% |
  DenseAtomicCorrection:                     0.155     0.155   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.411     1.411   0.0% |
  Potential matrix:                          9.178     9.178   0.0% |
  Sum over cells:                            0.063     0.063   0.0% |
 LCAO to grid:                             258.504   258.504   0.8% |
 Set positions (LCAO WFS):                   3.141     0.987   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.529     1.529   0.0% |
  ST tci:                                    0.505     0.505   0.0% |
  mktci:                                     0.116     0.116   0.0% |
PWDescriptor:                                0.733     0.733   0.0% |
Redistribute:                                0.083     0.083   0.0% |
SCF-cycle:                               30645.549   965.403   3.1% ||
 Davidson:                               26992.305  6138.974  19.5% |-------|
  Apply H:                                1781.067  1750.592   5.6% |-|
   HMM T:                                   30.474    30.474   0.1% |
  Subspace diag:                          4232.292     0.048   0.0% |
   calc_h_matrix:                         2695.617   886.981   2.8% ||
    Apply H:                              1808.636  1776.397   5.7% |-|
     HMM T:                                 32.239    32.239   0.1% |
   diagonalize:                             76.101    76.101   0.2% |
   rotate_psi:                            1460.526  1460.526   4.6% |-|
  calc. matrices:                         9271.015  5697.171  18.1% |------|
   Apply H:                               3573.844  3510.953  11.2% |---|
    HMM T:                                  62.891    62.891   0.2% |
  diagonalize:                            2641.256  2641.256   8.4% |--|
  rotate_psi:                             2927.702  2927.702   9.3% |---|
 Density:                                 1663.128     0.011   0.0% |
  Atomic density matrices:                   4.451     4.451   0.0% |
  Mix:                                     646.193   646.193   2.1% ||
  Multipole moments:                         0.248     0.248   0.0% |
  Pseudo density:                         1012.226  1012.216   3.2% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              927.497     3.618   0.0% |
  Atomic:                                  150.178   109.895   0.3% |
   XC Correction:                           40.284    40.284   0.1% |
  Calculate atomic Hamiltonians:           578.905   578.905   1.8% ||
  Communicate:                               1.333     1.333   0.0% |
  Poisson:                                   2.442     2.442   0.0% |
  XC 3D grid:                              191.021   191.021   0.6% |
 Orthonormalize:                            97.216     0.003   0.0% |
  calc_s_matrix:                            16.362    16.362   0.1% |
  inverse-cholesky:                          1.289     1.289   0.0% |
  projections:                              52.678    52.678   0.2% |
  rotate_psi_s:                             26.883    26.883   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     114.674   114.674   0.4% |
-------------------------------------------------------------------
Total:                                             31427.613 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 21:11:17 2023
