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

User:   lacmarco@node492.cluster
Date:   Mon Mar 27 12:03:16 2023
Arch:   x86_64
Pid:    34576
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: -13198383.377742

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.17 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 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 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    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 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 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 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 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 Pd     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 12:11:34  -235.933927
iter:   2 12:14:41  -219.371354  -1.32  -1.20
iter:   3 12:17:47  -220.502944  -1.31  -1.27
iter:   4 12:20:53  -222.436876  -0.91  -1.29
iter:   5 12:24:00  -200.872967  -0.85  -1.39
iter:   6 12:27:06  -189.535343  -1.88  -1.74
iter:   7 12:30:12  -184.701738  -1.88  -1.80
iter:   8 12:33:18  -184.157393  -2.56  -1.84
iter:   9 12:36:30  -184.626859  -2.16  -1.91
iter:  10 12:39:40  -182.300129  -2.49  -1.97
iter:  11 12:42:52  -182.102651  -2.90  -2.11
iter:  12 12:46:04  -182.037544c -3.18  -2.16
iter:  13 12:49:15  -181.777926c -2.90  -2.22
iter:  14 12:52:25  -181.760201c -3.08  -2.34
iter:  15 12:55:34  -181.810399c -3.76  -2.45
iter:  16 12:58:41  -181.827940c -3.51  -2.45
iter:  17 13:01:49  -181.671552c -3.58  -2.46
iter:  18 13:05:00  -181.659299c -3.93  -2.71
iter:  19 13:08:11  -181.654817c -4.23  -2.79
iter:  20 13:11:25  -181.647690c -4.30  -2.87
iter:  21 13:14:36  -181.650094c -4.40  -3.01
iter:  22 13:17:47  -181.653528c -4.79  -3.09
iter:  23 13:20:58  -181.643438c -4.96  -3.09
iter:  24 13:24:08  -181.641674c -5.16  -3.30
iter:  25 13:27:17  -181.640749c -5.39  -3.41
iter:  26 13:30:29  -181.640183c -5.33  -3.49
iter:  27 13:33:40  -181.639175c -5.44  -3.60
iter:  28 13:36:50  -181.641106c -5.79  -3.67
iter:  29 13:40:00  -181.639057c -5.84  -3.55
iter:  30 13:43:27  -181.638253c -5.95  -3.79
iter:  31 13:46:40  -181.638136c -6.08  -3.96
iter:  32 13:49:53  -181.638112c -6.70  -4.11c
iter:  33 13:53:06  -181.638026c -6.75  -4.19c
iter:  34 13:56:16  -181.638315c -6.55  -4.32c
iter:  35 13:59:29  -181.638161c -6.99  -4.14c
iter:  36 14:02:42  -181.638090c -7.55c -4.32c

Converged after 36 iterations.

Dipole moment: (-31.863392, -1.280625, 0.077041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -306.170205
Potential:      +34.991315
External:        +0.000000
XC:             +95.969251
Entropy (-ST):   -3.538455
Local:           -4.659225
--------------------------
Free energy:   -183.407318
Extrapolated:  -181.638090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49331    1.38002
  0   473     -0.47750    1.31044
  0   474     -0.46865    1.26993
  0   475     -0.46012    1.22997

  1   472     -0.44941    1.17866
  1   473     -0.43799    1.12286
  1   474     -0.42511    1.05904
  1   475     -0.39994    0.93334


Fermi level: -0.41329

No gap

Forces in eV/Ang:
  0 Pd   -0.11956   -0.15746   -0.05649
  1 Au   -0.30974   -0.06705   -0.68723
  2 Au    0.06776   -0.16519   -0.48978
  3 Pd    0.36860   -0.04672   -0.10380
  4 Pd    0.21862    0.07327   -0.02748
  5 Pd    0.07293   -0.00910    0.10122
  6 Au    0.12030   -0.07071    0.41389
  7 Pd   -0.03712   -0.21759    0.39565
  8 Pd   -0.11612   -0.04456    0.08730
  9 Pd    0.12114    0.27436    0.29704
 10 Au   -0.01105    0.11507    0.05741
 11 Pd   -0.31079    0.06929    0.15926
 12 Pd   -0.14576   -0.06203    0.02309
 13 Pd    0.02319    0.09805   -0.09467
 14 Pd   -0.13648   -0.00649   -0.12546
 15 Au    0.10681    0.32849   -0.63703
 16 Pd    0.06820    0.08702    0.07426
 17 Pd    0.13711    0.01928    0.06342
 18 Pd   -0.08805   -0.12033    0.10077
 19 Pd   -0.16007   -0.04047    0.05342
 20 Pd   -0.09148   -0.03620   -0.06454
 21 Pd    0.04554   -0.13590   -0.00055
 22 Pd    0.20397    0.22609    0.28983
 23 Pd   -0.17849   -0.17072    0.13890
 24 Pd    0.03371    0.02732   -0.17522
 25 Au   -0.23874    0.16339    0.05865
 26 Pd   -0.06693    0.03963    0.08441
 27 Pd   -0.13219   -0.07340    0.02095
 28 Pd   -0.00569    0.19162    0.04454
 29 Pd    0.06812    0.02231   -0.04801
 30 Pd    0.02060   -0.02146   -0.11240
 31 Pd    0.13343    0.10197   -0.03421
 32 Pd   -0.05872    0.00444    0.10627
 33 Pd   -0.03315   -0.05022   -0.01978
 34 Pd   -0.12429    0.09694   -0.03928
 35 Pd   -0.14370    0.14685    0.09051
 36 Au   -0.02176   -0.03112    0.02691
 37 Pd   -0.12350    0.08737   -0.19401
 38 Pd   -0.01979    0.10579   -0.08982
 39 Pd   -0.04941    0.07656   -0.08696
 40 Au   -0.06956   -0.27247   -0.19089
 41 Pd    0.14658    0.00408   -0.07366
 42 Pd    0.23498    0.00303   -0.07837
 43 Pd    0.07558   -0.00700   -0.25537
 44 Pd    0.20236   -0.01129   -0.04794
 45 Au    0.13813    0.04462    0.62221
 46 Pd   -0.08586    0.03945    0.09961
 47 Pd   -0.00025    0.00030    0.13641
 48 Pd   -0.00870   -0.13931   -0.02873
 49 Pd   -0.20596    0.07164    0.03127
 50 Pd    0.01048    0.08290   -0.03073
 51 Pd    0.07598   -0.12534    0.08302
 52 Pd   -0.07936    0.12254    0.22646
 53 Au    0.04323   -0.02517   -0.03554
 54 Pd   -0.01197   -0.10118   -0.23770
 55 Pd    0.26180    0.18745   -0.07621
 56 Pd    0.03183   -0.17347   -0.06305
 57 Pd    0.09872   -0.03832   -0.04122
 58 Pd    0.01810   -0.26902   -0.24168
 59 Au    0.20155   -0.01012    0.44685
 60 Pd   -0.02980   -0.19398   -0.23682
 61 Au   -0.15373    0.00125    0.45764
 62 Pd    0.00643   -0.01806   -0.08032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690316   -0.015746    9.994351    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.090062    2.450667    9.931277    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.546576   -0.016519    9.951022    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.995425    2.452700    9.989620    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399192    3.283823   12.314085    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965858    0.818214   12.326955    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551830    3.269425   12.358222    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117324    0.797365   12.356397    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528189    1.633792   14.642395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970679    4.123056   14.663369    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376224    1.649755   14.639406    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765015    4.102549   14.649591    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200282    4.908542   16.952806    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798413    2.467177   16.941031    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944917    2.456723   16.937951    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.550481    4.947593    9.936297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965385    7.380818   10.007426    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391041    4.916672   10.006342    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787289    7.360083   10.010077    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.198851    8.187193   12.322175    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786945    5.730249   12.310379    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381884    8.177650   12.316777    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978962    5.756477   12.345816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359481    6.535920   14.647556    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.799464    9.013096   14.616144    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.190984    6.569331   14.639530    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626930    9.014327   14.642106    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364110   -0.007340   16.952592    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633053    7.391278   16.954952    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546613    0.002231   16.945697    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798153    7.369970   16.939258    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390672    0.010197    9.996579    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790222    2.457816   10.010627    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.861428   -0.005022    9.998022    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271078    2.467066    9.996072    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.687902    3.291181   12.325884    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.281332    0.816012   12.319523    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202508    3.285233   12.297432    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.794115    0.829703   12.307850    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209917    1.645904   14.624969    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.626667    4.068373   14.614576    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716930    1.638656   14.626299    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144534    4.095923   14.625828    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.547358    4.914044   16.924960    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.141272    2.456243   16.945704    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.716084    4.919206   17.012719    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274922    2.461317   16.960458    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214833    4.914774   10.013641    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632753    7.358186    9.997127    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681676    4.921908   10.003127    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122084    7.380407    9.996927    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.547398    8.178706   12.325134    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113100    5.746122   12.339478    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.056710    8.188724   12.313279    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632426    5.723750   12.293062    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.078567    6.571737   14.626045    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474334    8.993017   14.627360    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549672    6.549160   14.629543    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960375    8.983462   14.609497    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.722427   -0.001012   16.995183    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955585    7.352719   16.926815    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849370    0.000125   16.996262    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121680    7.370310   16.942466    ( 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 14:07:21  -187.841428  -1.62
iter:   2 14:10:30  -190.299383  -1.78  -1.96
iter:   3 14:13:46  -187.759142  -2.08  -1.88
iter:   4 14:17:05  -182.753995  -2.59  -1.96
iter:   5 14:20:19  -182.128377  -3.19  -2.36
iter:   6 14:23:31  -182.013853  -3.47  -2.60
iter:   7 14:26:41  -181.960117c -3.73  -2.70
iter:   8 14:29:56  -181.927827c -3.77  -2.81
iter:   9 14:33:06  -181.928539c -4.02  -2.96
iter:  10 14:36:16  -181.915003c -4.57  -2.99
iter:  11 14:39:26  -181.910754c -5.01  -3.13
iter:  12 14:42:37  -181.908884c -5.03  -3.20
iter:  13 14:45:53  -181.909067c -4.84  -3.28
iter:  14 14:49:07  -181.907600c -5.34  -3.36
iter:  15 14:52:21  -181.908275c -5.44  -3.46
iter:  16 14:55:33  -181.908965c -5.57  -3.47
iter:  17 14:58:46  -181.906606c -5.72  -3.45
iter:  18 15:01:58  -181.906177c -5.88  -3.69
iter:  19 15:05:10  -181.905906c -5.96  -3.74
iter:  20 15:08:22  -181.905932c -6.18  -3.81
iter:  21 15:11:36  -181.905675c -6.18  -3.84
iter:  22 15:14:49  -181.906403c -6.12  -3.92
iter:  23 15:18:01  -181.905711c -6.19  -3.79
iter:  24 15:21:11  -181.905644c -6.83  -4.14c
iter:  25 15:24:23  -181.905713c -7.06  -4.19c
iter:  26 15:27:37  -181.905807c -6.99  -4.23c
iter:  27 15:30:54  -181.905795c -7.21  -4.27c
iter:  28 15:34:09  -181.905973c -7.14  -4.35c
iter:  29 15:37:22  -181.905931c -7.36  -4.22c
iter:  30 15:40:34  -181.905895c -7.55c -4.48c

Converged after 30 iterations.

Dipole moment: (-34.299672, -0.381562, 0.078452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -321.054122
Potential:      +47.790320
External:        +0.000000
XC:             +97.781244
Entropy (-ST):   -3.537589
Local:           -4.654542
--------------------------
Free energy:   -183.674690
Extrapolated:  -181.905895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49916    1.37874
  0   473     -0.48248    1.30514
  0   474     -0.47511    1.27136
  0   475     -0.46365    1.21752

  1   472     -0.45926    1.19651
  1   473     -0.44371    1.12071
  1   474     -0.42912    1.04833
  1   475     -0.40511    0.92844


Fermi level: -0.41945

No gap

Forces in eV/Ang:
  0 Pd   -0.02284   -0.05423    0.01905
  1 Au    0.01919    0.00828   -0.16279
  2 Au    0.00175   -0.00038   -0.17454
  3 Pd    0.01290    0.03231    0.03793
  4 Pd    0.01309    0.06899    0.04322
  5 Pd   -0.02193   -0.04099   -0.03941
  6 Au    0.03346    0.04772   -0.26966
  7 Pd    0.03938   -0.00848   -0.11454
  8 Pd    0.03161   -0.03192    0.08976
  9 Pd    0.10850    0.08395    0.18772
 10 Au   -0.02975   -0.01164    0.00996
 11 Pd   -0.09700    0.10850    0.09917
 12 Pd   -0.00380   -0.00585   -0.06497
 13 Pd   -0.01601    0.03303   -0.04083
 14 Pd   -0.04731   -0.00465   -0.05763
 15 Au    0.01671   -0.01163   -0.13105
 16 Pd    0.03392    0.04552    0.05178
 17 Pd    0.02186    0.01753    0.04221
 18 Pd   -0.03020   -0.05130    0.04811
 19 Pd    0.01532   -0.01496   -0.08442
 20 Pd    0.00445   -0.01100    0.06395
 21 Pd    0.03528   -0.05642   -0.00325
 22 Pd   -0.00254   -0.03231    0.00780
 23 Pd   -0.00727   -0.05066    0.13974
 24 Pd   -0.10325   -0.00218    0.06788
 25 Au    0.05695   -0.10857   -0.02432
 26 Pd    0.00631    0.02461   -0.01364
 27 Pd   -0.03977   -0.00752   -0.01504
 28 Pd    0.01318    0.02239   -0.01127
 29 Pd    0.01443    0.00024   -0.01332
 30 Pd   -0.02405    0.01273   -0.05906
 31 Pd    0.05118    0.01386   -0.01674
 32 Pd    0.01497    0.00105   -0.00943
 33 Pd   -0.00642   -0.02166    0.00485
 34 Pd   -0.09355    0.01181   -0.01650
 35 Pd    0.08413   -0.01421   -0.12415
 36 Au   -0.01095    0.00641   -0.03972
 37 Pd   -0.07832    0.03402   -0.05830
 38 Pd    0.00163   -0.00108    0.00126
 39 Pd   -0.03422   -0.09688    0.01303
 40 Au    0.00491    0.14120    0.11595
 41 Pd   -0.00108   -0.07432    0.12223
 42 Pd   -0.03487    0.07202    0.11308
 43 Pd    0.04172    0.00829   -0.11640
 44 Pd    0.05021    0.02625   -0.02335
 45 Au   -0.02359    0.00195    0.18911
 46 Pd    0.01462   -0.00181    0.01650
 47 Pd   -0.03842    0.00235    0.01050
 48 Pd   -0.01424   -0.02253   -0.00854
 49 Pd    0.00434    0.01719    0.00975
 50 Pd    0.00246    0.04824    0.00037
 51 Pd    0.00594   -0.03200   -0.02595
 52 Pd    0.10185   -0.05504   -0.06228
 53 Au   -0.07229    0.05620   -0.07799
 54 Pd   -0.07541    0.04078    0.04078
 55 Pd   -0.05397   -0.10019    0.08843
 56 Pd    0.07117    0.05575    0.02113
 57 Pd    0.00616   -0.01633   -0.01771
 58 Pd    0.03915   -0.02188    0.08589
 59 Au   -0.00908   -0.01895    0.15245
 60 Pd   -0.00771   -0.04086   -0.14602
 61 Au    0.01272   -0.01024    0.14976
 62 Pd    0.01093   -0.00841   -0.04115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685857   -0.024286    9.995540    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087166    2.450496    9.902166    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.547867   -0.019236    9.923811    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.002820    2.455512    9.992129    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.404178    3.292630   12.318414    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964616    0.813539   12.324241    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.557475    3.273551   12.335138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121073    0.792904   12.350152    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529800    1.629544   14.653725    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984627    4.136772   14.688916    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.372759    1.650333   14.641437    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.749267    4.115656   14.663126    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197501    4.906891   16.946004    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797020    2.472414   16.934988    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.937481    2.456104   16.929554    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.554056    4.951628    9.911504    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970236    7.387255   10.014348    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.395676    4.918920   10.012031    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.782526    7.352468   10.017023    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197951    8.184885   12.313714    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785955    5.728447   12.316398    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386519    8.169217   12.316409    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.981984    5.756570   12.351371    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.355788    6.527559   14.665241    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788605    9.013298   14.620804    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.193409    6.559984   14.637794    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626543    9.017687   14.641967    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357576   -0.009359   16.951270    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634417    7.396854   16.954428    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.549310    0.002618   16.943448    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795831    7.371029   16.930913    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398487    0.013380    9.994176    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790925    2.458004   10.011306    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.860181   -0.008228    9.998238    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.258732    2.469940    9.993614    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694868    3.291989   12.313636    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.279770    0.816217   12.315571    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.191857    3.290406   12.287850    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793974    0.831297   12.306535    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205338    1.636443   14.625001    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.626083    4.079558   14.624293    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.719184    1.630513   14.638608    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144488    4.103928   14.637050    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.553191    4.914846   16.907967    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.150096    2.458960   16.942348    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.715715    4.920144   17.043685    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.275147    2.461756   16.963894    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210586    4.915039   10.017010    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631040    7.353441    9.995718    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.678819    4.924967   10.004710    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122526    7.387078    9.996470    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549285    8.173142   12.323612    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123065    5.742026   12.336266    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.049425    8.194524   12.304089    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623902    5.726617   12.293718    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.076845    6.563705   14.634579    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482711    8.996366   14.628673    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551951    6.546735   14.626919    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964993    8.976689   14.615071    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.724688   -0.003270   17.019260    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954250    7.345064   16.906851    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.848287   -0.000985   17.020216    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122991    7.369088   16.936619    ( 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 15:45:13  -183.845047  -2.28
iter:   2 15:48:29  -188.874933  -2.11  -2.20
iter:   3 15:51:44  -182.998478  -2.50  -1.94
iter:   4 15:54:57  -182.094114  -3.34  -2.34
iter:   5 15:58:11  -181.980434  -3.99  -2.76
iter:   6 16:01:25  -181.971471c -4.39  -3.06
iter:   7 16:04:42  -181.966726c -4.85  -3.12
iter:   8 16:07:57  -181.960876c -4.51  -3.21
iter:   9 16:11:10  -181.963423c -4.90  -3.36
iter:  10 16:14:22  -181.958740c -5.37  -3.33
iter:  11 16:17:34  -181.958282c -5.72  -3.53
iter:  12 16:20:45  -181.958369c -5.94  -3.59
iter:  13 16:23:57  -181.957842c -5.53  -3.67
iter:  14 16:27:12  -181.958036c -5.94  -3.81
iter:  15 16:30:27  -181.958513c -6.23  -3.88
iter:  16 16:33:43  -181.957892c -6.37  -3.78
iter:  17 16:36:58  -181.957609c -6.37  -3.95
iter:  18 16:40:15  -181.957707c -6.23  -4.13c
iter:  19 16:43:33  -181.957494c -6.86  -4.31c
iter:  20 16:46:50  -181.957517c -7.11  -4.38c
iter:  21 16:50:07  -181.957594c -7.15  -4.46c
iter:  22 16:53:23  -181.957501c -7.47c -4.33c

Converged after 22 iterations.

Dipole moment: (-34.985635, 0.362866, 0.079489) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -323.581582
Potential:      +49.794025
External:        +0.000000
XC:             +98.308769
Entropy (-ST):   -3.533863
Local:           -4.711781
--------------------------
Free energy:   -183.724433
Extrapolated:  -181.957501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50283    1.37622
  0   473     -0.48726    1.30754
  0   474     -0.47904    1.26984
  0   475     -0.46761    1.21610

  1   472     -0.46526    1.20487
  1   473     -0.44609    1.11151
  1   474     -0.43202    1.04160
  1   475     -0.40980    0.93063


Fermi level: -0.42370

No gap

Forces in eV/Ang:
  0 Pd    0.01820    0.01794    0.00402
  1 Au    0.01910   -0.00706   -0.09441
  2 Au    0.00057    0.02006   -0.09510
  3 Pd   -0.03003    0.01795    0.01171
  4 Pd   -0.05541    0.00747    0.07476
  5 Pd   -0.04926    0.02177   -0.05669
  6 Au    0.00972    0.01483   -0.06651
  7 Pd    0.04090    0.04821   -0.12755
  8 Pd    0.00741    0.06423   -0.10552
  9 Pd   -0.00229   -0.04530    0.00144
 10 Au   -0.00465   -0.00596   -0.05089
 11 Pd    0.02037   -0.00123    0.05451
 12 Pd    0.00668    0.01421    0.00467
 13 Pd   -0.01527   -0.00113   -0.01163
 14 Pd    0.01323   -0.00116    0.03321
 15 Au    0.00681   -0.01153   -0.07634
 16 Pd   -0.00650   -0.01108    0.00878
 17 Pd   -0.02574    0.00574    0.01347
 18 Pd    0.00825   -0.01184   -0.00642
 19 Pd    0.00759    0.02099   -0.03917
 20 Pd    0.00122    0.00997    0.08825
 21 Pd    0.00667   -0.00762    0.06412
 22 Pd   -0.02585   -0.07303   -0.03307
 23 Pd    0.06113    0.01531    0.04727
 24 Pd   -0.03671   -0.04042    0.03249
 25 Au    0.03641    0.03926   -0.03016
 26 Pd    0.00379   -0.04940   -0.05947
 27 Pd    0.01944    0.01555   -0.00250
 28 Pd   -0.00575   -0.02540   -0.01176
 29 Pd   -0.01823   -0.02205    0.03156
 30 Pd    0.00162    0.00094   -0.01173
 31 Pd   -0.00010    0.01258   -0.04298
 32 Pd   -0.00229   -0.00644   -0.04786
 33 Pd    0.00362   -0.00310   -0.01604
 34 Pd   -0.01875   -0.01359   -0.02863
 35 Pd    0.04706   -0.04001   -0.02070
 36 Au    0.02449    0.01966    0.02505
 37 Pd    0.02412    0.00447    0.09907
 38 Pd   -0.01010   -0.00739    0.02575
 39 Pd    0.02231   -0.00423    0.02257
 40 Au    0.03113   -0.04043    0.01120
 41 Pd   -0.05099    0.00079    0.04431
 42 Pd   -0.03744   -0.02284   -0.02601
 43 Pd    0.00595    0.02123    0.02369
 44 Pd   -0.02254    0.02715    0.02887
 45 Au   -0.02495   -0.00566    0.12665
 46 Pd    0.01830   -0.01150   -0.00053
 47 Pd   -0.01906    0.01522   -0.04157
 48 Pd   -0.01425    0.00446   -0.04066
 49 Pd    0.03613    0.00609   -0.00434
 50 Pd    0.00492    0.00209   -0.01165
 51 Pd   -0.01746    0.00860    0.00233
 52 Pd    0.03649   -0.02477   -0.06972
 53 Au    0.00673   -0.03364    0.03728
 54 Pd    0.00902    0.01179    0.06237
 55 Pd   -0.03203   -0.03330    0.01719
 56 Pd    0.02435    0.01983    0.00486
 57 Pd   -0.05776    0.02129   -0.07128
 58 Pd    0.01336    0.05270    0.06923
 59 Au   -0.03814   -0.00653    0.11258
 60 Pd   -0.00714    0.00727   -0.01269
 61 Au    0.01796    0.00013    0.07610
 62 Pd    0.00707   -0.00045   -0.01313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686045   -0.025667    9.996173    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087126    2.449274    9.877793    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548675   -0.018446    9.900883    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.003299    2.458433    9.993927    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400074    3.296820   12.328862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958519    0.814590   12.316872    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.561095    3.276421   12.321172    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127150    0.796310   12.334288    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530718    1.635760   14.645033    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.989563    4.137075   14.698984    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370983    1.650320   14.636165    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.745076    4.120206   14.675028    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196726    4.907792   16.944402    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794795    2.474472   16.931118    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.935990    2.455726   16.930228    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.556567    4.953058    9.891008    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.971375    7.388451   10.018071    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.394706    4.920460   10.015866    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781541    7.347930   10.019020    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197852    8.186491   12.306345    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785359    5.728897   12.328888    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.389090    8.164849   12.324108    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980764    5.748713   12.350507    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361204    6.525857   14.677557    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780644    9.008556   14.625535    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.197582    6.562388   14.633797    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626573    9.012961   14.635045    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357164   -0.008470   16.950618    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634146    7.396487   16.953019    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548296    0.000158   16.946330    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795344    7.371401   16.926181    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.401693    0.016442    9.987972    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790615    2.457301   10.006174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.860056   -0.009907    9.996262    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.251750    2.469682    9.989120    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702292    3.288042   12.307421    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.282138    0.818544   12.317428    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.190677    3.293078   12.295856    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792605    0.831407   12.308830    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206305    1.633108   14.627372    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.629372    4.077133   14.628047    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714379    1.627903   14.647799    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.140967    4.103832   14.637275    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.556211    4.917674   16.904016    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.151214    2.463131   16.944531    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.713172    4.919969   17.072318    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277067    2.460677   16.965430    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206837    4.916986   10.013682    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628688    7.351767    9.990154    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681340    4.927058   10.004851    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123322    7.389940    9.994757    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548129    8.171761   12.323763    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130493    5.738188   12.327709    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.048005    8.192245   12.305402    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622097    5.728556   12.300473    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073545    6.557803   14.639187    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.488629    8.999121   14.629420    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546112    6.548348   14.617156    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968250    8.979636   14.624289    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.721703   -0.004867   17.043078    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952797    7.342512   16.897551    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849419   -0.001335   17.039589    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124321    7.368542   16.932698    ( 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 16:58:11  -182.526703  -2.71
iter:   2 17:01:35  -185.988295  -2.54  -2.45
iter:   3 17:05:00  -182.146152  -2.93  -2.04
iter:   4 17:08:28  -181.995487  -3.90  -2.75
iter:   5 17:11:51  -181.990169c -4.51  -3.17
iter:   6 17:15:16  -181.987064c -4.93  -3.22
iter:   7 17:18:36  -181.984396c -5.11  -3.33
iter:   8 17:21:55  -181.983380c -5.03  -3.47
iter:   9 17:25:15  -181.983625c -5.70  -3.61
iter:  10 17:28:27  -181.983384c -5.91  -3.63
iter:  11 17:31:46  -181.982894c -6.00  -3.66
iter:  12 17:35:02  -181.982767c -6.06  -3.75
iter:  13 17:38:17  -181.982186c -6.02  -3.90
iter:  14 17:41:32  -181.982155c -6.45  -3.97
iter:  15 17:44:51  -181.982164c -6.74  -4.05c
iter:  16 17:48:12  -181.982048c -6.81  -4.11c
iter:  17 17:51:32  -181.981954c -6.70  -4.06c
iter:  18 17:54:47  -181.981988c -6.73  -4.31c
iter:  19 17:58:07  -181.981908c -7.31  -4.44c
iter:  20 18:01:25  -181.981940c -7.48c -4.52c

Converged after 20 iterations.

Dipole moment: (-35.651518, 0.567349, 0.078698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -327.539835
Potential:      +53.072573
External:        +0.000000
XC:             +98.949580
Entropy (-ST):   -3.526422
Local:           -4.701048
--------------------------
Free energy:   -183.745151
Extrapolated:  -181.981940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50451    1.37117
  0   473     -0.49085    1.31087
  0   474     -0.48135    1.26732
  0   475     -0.47011    1.21442

  1   472     -0.46826    1.20558
  1   473     -0.44795    1.10660
  1   474     -0.43323    1.03338
  1   475     -0.41286    0.93163


Fermi level: -0.42655

No gap

Forces in eV/Ang:
  0 Pd    0.02076    0.01721    0.00717
  1 Au    0.00131    0.01020   -0.05047
  2 Au    0.00676    0.00352   -0.04847
  3 Pd   -0.01930    0.00632   -0.02013
  4 Pd   -0.00282   -0.02076    0.01775
  5 Pd   -0.00975   -0.00843   -0.05936
  6 Au   -0.03661    0.01468   -0.00822
  7 Pd    0.00133    0.02474   -0.05064
  8 Pd   -0.03068    0.01237   -0.07202
  9 Pd   -0.05952   -0.02864   -0.04598
 10 Au   -0.00682   -0.03806   -0.01579
 11 Pd    0.06585   -0.02778    0.02816
 12 Pd    0.02184    0.01605    0.01954
 13 Pd   -0.00254   -0.02650    0.00575
 14 Pd    0.01600   -0.01993    0.02414
 15 Au   -0.00780   -0.00996   -0.04631
 16 Pd   -0.00855   -0.01524    0.00895
 17 Pd   -0.01715   -0.00585    0.02420
 18 Pd    0.00744    0.01694   -0.00212
 19 Pd   -0.00240    0.04299   -0.03577
 20 Pd   -0.00083   -0.00116    0.02979
 21 Pd   -0.02487    0.01839    0.04673
 22 Pd   -0.01096   -0.01754   -0.01098
 23 Pd   -0.00097    0.00757   -0.02014
 24 Pd    0.01701    0.04990    0.00317
 25 Au    0.02811    0.02777    0.00405
 26 Pd   -0.01059    0.00922   -0.02344
 27 Pd    0.02351    0.01053   -0.02593
 28 Pd   -0.00174   -0.02050   -0.00549
 29 Pd   -0.02314    0.00144   -0.01776
 30 Pd    0.01524    0.00221    0.02952
 31 Pd   -0.02296   -0.00765   -0.01126
 32 Pd   -0.00694    0.01130    0.01010
 33 Pd    0.01111    0.00643    0.00621
 34 Pd    0.01400   -0.00332    0.00424
 35 Pd    0.01438   -0.02731   -0.00660
 36 Au    0.02213   -0.00582    0.01961
 37 Pd    0.02483   -0.00568    0.05044
 38 Pd   -0.00796   -0.00087   -0.00852
 39 Pd    0.00816    0.00884    0.04252
 40 Au    0.02947   -0.03301    0.01309
 41 Pd    0.01884   -0.01976    0.00480
 42 Pd   -0.01795   -0.02494   -0.03297
 43 Pd   -0.02987    0.02143    0.03566
 44 Pd   -0.02612    0.00067    0.01175
 45 Au   -0.00632   -0.00236    0.04097
 46 Pd    0.00055   -0.00602    0.01933
 47 Pd    0.00014   -0.00067    0.00868
 48 Pd    0.00494    0.01621   -0.01508
 49 Pd    0.01786   -0.00487    0.00291
 50 Pd   -0.00512   -0.00769   -0.01050
 51 Pd    0.01340    0.03559    0.00716
 52 Pd   -0.01606   -0.01134   -0.04658
 53 Au    0.02354   -0.02588    0.00590
 54 Pd    0.04104   -0.02529    0.00021
 55 Pd    0.00990   -0.02945    0.00721
 56 Pd   -0.00436    0.00770    0.02178
 57 Pd   -0.01635    0.00147   -0.04874
 58 Pd   -0.01024    0.04654    0.04150
 59 Au   -0.00883    0.00571    0.05945
 60 Pd   -0.01902    0.01837    0.03552
 61 Au   -0.00354    0.00790    0.02388
 62 Pd   -0.00361    0.00244   -0.00634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688292   -0.025037    9.997568    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.086899    2.450325    9.858974    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550050   -0.018127    9.883031    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.001869    2.460648    9.992089    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399235    3.296588   12.335131    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955141    0.812959   12.305956    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.557954    3.280009   12.312016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129751    0.800086   12.321428    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527007    1.638630   14.634271    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984980    4.135353   14.699660    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.368942    1.645077   14.632730    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.750514    4.119808   14.684640    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199122    4.910039   16.945531    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793551    2.472219   16.929812    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.936595    2.452737   16.932446    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.556779    4.952669    9.874609    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.971297    7.387713   10.021533    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.392755    4.920463   10.021287    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781529    7.347734   10.020428    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197381    8.192588   12.297786    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.784929    5.728581   12.337726    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.387131    8.164776   12.332830    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.979321    5.743910   12.349559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362104    6.525082   14.681246    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778877    9.014139   14.628181    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.203188    6.565390   14.632885    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625060    9.013395   14.629694    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359281   -0.007053   16.946589    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634048    7.394388   16.951742    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545196   -0.000308   16.944347    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796938    7.371997   16.927559    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.400687    0.016774    9.984189    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789687    2.458698   10.006153    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.861372   -0.010019    9.996586    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.249649    2.469591    9.987993    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707664    3.283168   12.302636    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.285670    0.818460   12.320054    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.192073    3.293900   12.303722    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791075    0.831552   12.308127    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206988    1.631784   14.634024    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.634371    4.073722   14.632621    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.715921    1.623042   14.653216    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.137360    4.101640   14.634608    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.553876    4.921627   16.905098    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.149299    2.464903   16.946274    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.711446    4.919731   17.091389    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277768    2.459582   16.969115    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.205055    4.917510   10.014429    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628405    7.352790    9.986189    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.684156    4.927480   10.005550    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122914    7.390785    9.992721    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549946    8.175434   12.324535    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132099    5.734773   12.318110    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.049661    8.188924   12.305112    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625889    5.726100   12.302661    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073603    6.550594   14.642970    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.491132    9.001600   14.632908    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542462    6.548640   14.607065    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968536    8.985949   14.633766    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.719912   -0.004911   17.062219    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949507    7.343115   16.896545    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849120   -0.000521   17.052440    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124423    7.368525   16.929720    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:06:04  -182.146793  -2.93
iter:   2 18:09:13  -182.287532  -3.32  -2.72
iter:   3 18:12:27  -182.213182c -3.57  -2.58
iter:   4 18:15:40  -182.000129c -4.27  -2.63
iter:   5 18:18:50  -181.997964c -4.99  -3.31
iter:   6 18:22:01  -181.995256c -5.06  -3.41
iter:   7 18:25:10  -181.994613c -5.16  -3.53
iter:   8 18:28:20  -181.994517c -5.78  -3.67
iter:   9 18:31:34  -181.994338c -5.82  -3.76
iter:  10 18:34:45  -181.995665c -5.82  -3.91
iter:  11 18:37:56  -181.994412c -6.08  -3.64
iter:  12 18:41:05  -181.994093c -6.67  -4.03c
iter:  13 18:44:13  -181.994111c -6.91  -4.16c
iter:  14 18:47:23  -181.994002c -6.92  -4.21c
iter:  15 18:50:33  -181.993943c -7.02  -4.32c
iter:  16 18:53:42  -181.993921c -7.24  -4.45c
iter:  17 18:56:49  -181.993978c -7.45c -4.44c

Converged after 17 iterations.

Dipole moment: (-36.162864, 0.697064, 0.076246) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.374866
Potential:      +55.447231
External:        +0.000000
XC:             +99.400058
Entropy (-ST):   -3.522168
Local:           -4.705317
--------------------------
Free energy:   -183.755062
Extrapolated:  -181.993978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50562    1.36701
  0   473     -0.49323    1.31224
  0   474     -0.48299    1.26531
  0   475     -0.47203    1.21371

  1   472     -0.46974    1.20274
  1   473     -0.44975    1.10526
  1   474     -0.43475    1.03061
  1   475     -0.41542    0.93408


Fermi level: -0.42862

No gap

Forces in eV/Ang:
  0 Pd    0.01357    0.00767    0.00687
  1 Au   -0.00527    0.00454   -0.02085
  2 Au   -0.00439    0.00458   -0.02063
  3 Pd   -0.00804    0.00294   -0.02530
  4 Pd    0.00393   -0.02842    0.00877
  5 Pd    0.00810    0.00117   -0.03979
  6 Au   -0.00995   -0.00631   -0.00336
  7 Pd   -0.00828    0.00558   -0.02902
  8 Pd   -0.00471    0.00707   -0.02333
  9 Pd   -0.03499   -0.03318   -0.04119
 10 Au   -0.01755    0.00913   -0.00756
 11 Pd    0.02266   -0.02942    0.00012
 12 Pd    0.02020    0.00826    0.02807
 13 Pd   -0.00612   -0.02077    0.02149
 14 Pd   -0.00280   -0.01531   -0.00659
 15 Au   -0.00353    0.00245   -0.01973
 16 Pd   -0.00380   -0.01255    0.01186
 17 Pd   -0.00096   -0.00240    0.02416
 18 Pd   -0.00049    0.01374    0.01230
 19 Pd   -0.00672    0.01016   -0.00754
 20 Pd    0.01265    0.00881    0.00459
 21 Pd   -0.01066    0.01093    0.02372
 22 Pd   -0.00417    0.01010   -0.00932
 23 Pd   -0.00866    0.00596   -0.01974
 24 Pd    0.02509    0.02411   -0.00079
 25 Au   -0.01185    0.02729   -0.00542
 26 Pd   -0.00537    0.00900   -0.01393
 27 Pd   -0.00141   -0.00831   -0.01166
 28 Pd    0.00851    0.00637    0.00338
 29 Pd   -0.00478    0.01386   -0.03217
 30 Pd    0.00610    0.00773    0.01805
 31 Pd   -0.01061   -0.00928   -0.00045
 32 Pd    0.00017    0.01566    0.03392
 33 Pd    0.00743    0.01474    0.01782
 34 Pd    0.01572    0.00116    0.02271
 35 Pd   -0.02471   -0.02103    0.00493
 36 Au   -0.00877    0.00627    0.02092
 37 Pd    0.02385   -0.01825    0.02093
 38 Pd    0.01038    0.00024   -0.00888
 39 Pd    0.00696    0.01012    0.02229
 40 Au    0.02286   -0.02794    0.00724
 41 Pd    0.01809   -0.00747    0.00016
 42 Pd    0.00030   -0.01133   -0.00176
 43 Pd   -0.03571    0.00254    0.00928
 44 Pd   -0.00516   -0.00284   -0.00479
 45 Au    0.01113   -0.00321   -0.01023
 46 Pd   -0.00266    0.00221    0.02921
 47 Pd    0.00409   -0.00280    0.03618
 48 Pd    0.00408    0.00236    0.00279
 49 Pd   -0.00855   -0.00852   -0.00837
 50 Pd    0.00483   -0.00532   -0.00988
 51 Pd    0.00494    0.02846    0.01165
 52 Pd   -0.02000    0.01526   -0.01932
 53 Au    0.02208   -0.01358    0.01889
 54 Pd    0.01935   -0.02033   -0.01219
 55 Pd    0.02941   -0.00156   -0.00858
 56 Pd   -0.01492   -0.01919    0.00352
 57 Pd    0.00794   -0.00069   -0.00212
 58 Pd   -0.01420    0.01556    0.04200
 59 Au    0.00505   -0.00236    0.01428
 60 Pd   -0.01370    0.01587    0.02652
 61 Au   -0.00657   -0.00023    0.00210
 62 Pd   -0.01031    0.00132   -0.00196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690985   -0.024044    9.999241    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.086415    2.451273    9.846785    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549883   -0.017120    9.871121    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.000060    2.462339    9.988311    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398941    3.293161   12.339900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954360    0.812535   12.295514    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.556036    3.280865   12.305156    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130327    0.802632   12.310274    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525543    1.641182   14.626854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979501    4.130202   14.695811    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365358    1.644626   14.629915    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.754761    4.116446   14.689500    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202846    4.912082   16.949441    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791886    2.468812   16.931952    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.936046    2.449490   16.932040    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.556632    4.952741    9.863940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970980    7.385959   10.025025    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391894    4.920378   10.027169    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781243    7.348964   10.023094    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.196453    8.196126   12.292615    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786684    5.729804   12.343071    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385421    8.165636   12.339949    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977926    5.742580   12.347587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361880    6.525378   14.681633    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780458    9.018808   14.629981    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.204209    6.569899   14.631136    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623894    9.014379   14.624994    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359576   -0.007705   16.943443    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635313    7.394587   16.951571    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543428    0.001267   16.939319    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798123    7.373451   16.929839    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.399370    0.015874    9.982130    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789516    2.461352   10.010369    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862852   -0.008166    9.999111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.250052    2.469684    9.990379    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707183    3.277877   12.300363    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.285724    0.819700   12.323932    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.195547    3.291908   12.310065    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791985    0.831551   12.306964    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208196    1.631862   14.639803    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.639772    4.069259   14.636358    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.718348    1.619706   14.656772    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135465    4.099671   14.634231    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.548429    4.923624   16.905899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.148183    2.465697   16.946291    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.711992    4.919136   17.099801    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277980    2.459393   16.974749    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.204438    4.917511   10.019519    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628561    7.353246    9.984668    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.684278    4.926646   10.004581    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123598    7.390807    9.990456    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.551065    8.180523   12.326295    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131183    5.735085   12.310713    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052820    8.185946   12.307564    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.629292    5.722890   12.302793    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.077029    6.546700   14.643992    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.490798    9.000335   14.634769    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541734    6.548768   14.602367    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967131    8.990666   14.644683    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.719515   -0.005560   17.073621    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946276    7.345267   16.898404    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.848399   -0.000400   17.059530    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123155    7.368617   16.927873    ( 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 19:01:33  -182.283221  -3.08
iter:   2 19:04:45  -185.146332  -2.76  -2.58
iter:   3 19:07:58  -182.049673  -3.14  -2.08
iter:   4 19:11:11  -182.003881  -4.11  -3.01
iter:   5 19:14:24  -182.002512c -4.78  -3.39
iter:   6 19:17:37  -182.000484c -5.32  -3.46
iter:   7 19:20:54  -181.999668c -5.28  -3.56
iter:   8 19:24:16  -181.999254c -5.72  -3.74
iter:   9 19:27:34  -181.999790c -6.09  -3.81
iter:  10 19:30:50  -181.999286c -6.27  -3.80
iter:  11 19:34:12  -181.999217c -6.12  -3.91
iter:  12 19:37:27  -181.999054c -6.49  -4.11c
iter:  13 19:40:45  -181.999129c -6.70  -4.17c
iter:  14 19:44:02  -181.999006c -7.13  -4.25c
iter:  15 19:47:18  -181.999118c -7.15  -4.31c
iter:  16 19:50:34  -181.999006c -7.17  -4.26c
iter:  17 19:53:54  -181.998961c -7.21  -4.37c
iter:  18 19:57:14  -181.998935c -7.41c -4.58c

Converged after 18 iterations.

Dipole moment: (-36.701110, 0.740456, 0.076681) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.896342
Potential:      +55.832614
External:        +0.000000
XC:             +99.540323
Entropy (-ST):   -3.520648
Local:           -4.715206
--------------------------
Free energy:   -183.759259
Extrapolated:  -181.998935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50563    1.36406
  0   473     -0.49440    1.31438
  0   474     -0.48326    1.26338
  0   475     -0.47288    1.21442

  1   472     -0.46972    1.19930
  1   473     -0.45033    1.10466
  1   474     -0.43551    1.03097
  1   475     -0.41629    0.93498


Fermi level: -0.42932

No gap

Forces in eV/Ang:
  0 Pd   -0.00609   -0.00167    0.00451
  1 Au   -0.00323    0.01138   -0.01138
  2 Au    0.00218   -0.00116   -0.01518
  3 Pd    0.00341    0.00112   -0.03241
  4 Pd    0.00957   -0.00409   -0.01763
  5 Pd    0.01763   -0.00623   -0.01459
  6 Au   -0.01356    0.00257   -0.00705
  7 Pd   -0.01457   -0.00622    0.01146
  8 Pd   -0.00245   -0.00831   -0.01982
  9 Pd   -0.00952    0.00747   -0.03063
 10 Au    0.01243   -0.00759    0.00408
 11 Pd    0.00473   -0.00375   -0.00580
 12 Pd    0.01801    0.00651    0.00349
 13 Pd   -0.00311   -0.01269    0.01738
 14 Pd   -0.01065   -0.00154   -0.01582
 15 Au   -0.00675    0.00118   -0.00237
 16 Pd   -0.00202    0.00219    0.01144
 17 Pd    0.00609   -0.00429    0.02046
 18 Pd   -0.00387    0.00831    0.01180
 19 Pd    0.00835    0.00158    0.00449
 20 Pd    0.00186   -0.00913   -0.00860
 21 Pd   -0.01139    0.01931    0.00762
 22 Pd   -0.00254    0.01358    0.00109
 23 Pd   -0.01847   -0.01129   -0.00732
 24 Pd    0.01063    0.01213   -0.01950
 25 Au   -0.00117   -0.01664    0.01647
 26 Pd    0.00677    0.01007   -0.01318
 27 Pd   -0.00775   -0.00914   -0.00990
 28 Pd    0.00451    0.00662   -0.00653
 29 Pd    0.00307    0.01195   -0.02611
 30 Pd    0.00327    0.00026    0.00391
 31 Pd   -0.00149   -0.01174    0.00321
 32 Pd   -0.00400    0.00917    0.03290
 33 Pd    0.00255    0.00971    0.01273
 34 Pd    0.01347   -0.00084    0.01301
 35 Pd   -0.00395    0.00415    0.01547
 36 Au    0.00159   -0.01691    0.02563
 37 Pd   -0.00087   -0.00530    0.00855
 38 Pd   -0.00058   -0.00635    0.00823
 39 Pd   -0.01412    0.00062    0.01993
 40 Au   -0.00740    0.01059    0.01230
 41 Pd    0.01295   -0.00193   -0.01193
 42 Pd    0.01335   -0.00014   -0.02643
 43 Pd   -0.01739   -0.00631   -0.00917
 44 Pd   -0.00043   -0.01143   -0.00221
 45 Au    0.00071    0.00009   -0.02638
 46 Pd   -0.00369    0.00085    0.03047
 47 Pd    0.00282   -0.00028    0.03587
 48 Pd    0.01012    0.00402    0.01420
 49 Pd   -0.01017   -0.00647   -0.02049
 50 Pd    0.00313    0.00342   -0.00554
 51 Pd    0.00689    0.00812    0.00978
 52 Pd   -0.00602   -0.00135    0.00457
 53 Au   -0.00067    0.00594   -0.00945
 54 Pd    0.01101   -0.00513    0.00182
 55 Pd    0.00410    0.00479   -0.01711
 56 Pd   -0.01551    0.00304   -0.00185
 57 Pd    0.02666   -0.01027    0.01380
 58 Pd   -0.00762   -0.00340    0.00920
 59 Au    0.00730    0.00403    0.00053
 60 Pd   -0.00476    0.00176    0.02013
 61 Au   -0.00865    0.00497   -0.00367
 62 Pd   -0.00943    0.00022    0.00932

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.525    58.524   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    322.983   322.983   1.1% |
Hamiltonian:                                36.085     0.135   0.0% |
 Atomic:                                     4.561     2.669   0.0% |
  XC Correction:                             1.892     1.892   0.0% |
 Calculate atomic Hamiltonians:             24.037    24.037   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.111     0.111   0.0% |
 XC 3D grid:                                 7.238     7.238   0.0% |
LCAO initialization:                       272.404     0.416   0.0% |
 LCAO eigensolver:                          11.860     0.006   0.0% |
  Calculate projections:                     0.235     0.235   0.0% |
  DenseAtomicCorrection:                     0.158     0.158   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           2.044     2.044   0.0% |
  Potential matrix:                          9.319     9.319   0.0% |
  Sum over cells:                            0.075     0.075   0.0% |
 LCAO to grid:                             257.156   257.156   0.9% |
 Set positions (LCAO WFS):                   2.973     0.679   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.682     1.682   0.0% |
  ST tci:                                    0.495     0.495   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.865     0.865   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                               27688.804   406.651   1.4% ||
 Davidson:                               24723.033  5259.580  18.5% |------|
  Apply H:                                1799.495  1770.927   6.2% |-|
   HMM T:                                   28.568    28.568   0.1% |
  Subspace diag:                          3879.262     0.045   0.0% |
   calc_h_matrix:                         2557.254   749.887   2.6% ||
    Apply H:                              1807.367  1777.470   6.2% |-|
     HMM T:                                 29.897    29.897   0.1% |
   diagonalize:                             81.074    81.074   0.3% |
   rotate_psi:                            1240.889  1240.889   4.4% |-|
  calc. matrices:                         8687.567  5043.292  17.7% |------|
   Apply H:                               3644.275  3584.954  12.6% |----|
    HMM T:                                  59.321    59.321   0.2% |
  diagonalize:                            2535.101  2535.101   8.9% |---|
  rotate_psi:                             2562.029  2562.029   9.0% |---|
 Density:                                 1600.312     0.010   0.0% |
  Atomic density matrices:                   3.782     3.782   0.0% |
  Mix:                                     607.886   607.886   2.1% ||
  Multipole moments:                         0.236     0.236   0.0% |
  Pseudo density:                          988.399   988.390   3.5% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              861.040     3.643   0.0% |
  Atomic:                                  161.695   119.431   0.4% |
   XC Correction:                           42.263    42.263   0.1% |
  Calculate atomic Hamiltonians:           529.194   529.194   1.9% ||
  Communicate:                               0.858     0.858   0.0% |
  Poisson:                                   2.459     2.459   0.0% |
  XC 3D grid:                              163.191   163.191   0.6% |
 Orthonormalize:                            97.767     0.004   0.0% |
  calc_s_matrix:                            16.494    16.494   0.1% |
  inverse-cholesky:                          1.499     1.499   0.0% |
  projections:                              53.157    53.157   0.2% |
  rotate_psi_s:                             26.614    26.614   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     115.579   115.579   0.4% |
-------------------------------------------------------------------
Total:                                             28495.315 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:58:12 2023
