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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 18:47:26 2023
Arch:   x86_64
Pid:    93657
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: -13335619.218556

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.42 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:54:53  -241.496106
iter:   2 18:57:30  -224.453017  -1.30  -1.20
iter:   3 19:00:08  -221.539437  -1.38  -1.27
iter:   4 19:02:44  -240.178742  -0.87  -1.30
iter:   5 19:05:22  -208.271020  -0.82  -1.34
iter:   6 19:07:58  -194.498581  -1.85  -1.73
iter:   7 19:10:36  -189.648563  -1.82  -1.80
iter:   8 19:13:14  -189.043985  -2.41  -1.82
iter:   9 19:15:50  -188.432462  -2.17  -1.90
iter:  10 19:18:28  -186.522658  -2.40  -1.98
iter:  11 19:21:05  -186.291980  -2.88  -2.13
iter:  12 19:23:41  -186.174618c -3.23  -2.18
iter:  13 19:26:18  -185.927111c -2.92  -2.21
iter:  14 19:28:54  -185.918044c -3.15  -2.29
iter:  15 19:31:31  -185.860265c -3.50  -2.35
iter:  16 19:34:06  -185.834903c -3.50  -2.41
iter:  17 19:36:39  -185.848372c -3.73  -2.49
iter:  18 19:39:14  -185.903383c -3.92  -2.54
iter:  19 19:41:49  -185.810330c -3.90  -2.53
iter:  20 19:44:26  -185.804159c -3.96  -2.69
iter:  21 19:47:02  -185.794058c -4.37  -2.79
iter:  22 19:49:38  -185.789679c -4.57  -2.87
iter:  23 19:52:15  -185.792994c -4.67  -2.96
iter:  24 19:54:51  -185.798175c -4.70  -3.02
iter:  25 19:57:26  -185.780872c -4.77  -3.02
iter:  26 20:00:01  -185.776517c -4.97  -3.18
iter:  27 20:02:36  -185.773909c -5.06  -3.28
iter:  28 20:05:10  -185.771065c -5.10  -3.34
iter:  29 20:07:43  -185.771059c -5.37  -3.44
iter:  30 20:09:49  -185.769986c -5.62  -3.48
iter:  31 20:11:56  -185.768978c -5.87  -3.48
iter:  32 20:14:03  -185.768424c -5.78  -3.64
iter:  33 20:16:10  -185.768103c -6.00  -3.74
iter:  34 20:18:18  -185.767915c -6.32  -3.80
iter:  35 20:20:45  -185.767956c -6.62  -3.88
iter:  36 20:23:48  -185.767807c -6.81  -3.91
iter:  37 20:26:57  -185.767846c -6.85  -3.90
iter:  38 20:30:02  -185.767780c -6.94  -3.97
iter:  39 20:33:17  -185.767740c -7.04  -4.02c
iter:  40 20:36:34  -185.767754c -7.22  -4.07c
iter:  41 20:39:46  -185.767839c -7.11  -4.11c
iter:  42 20:42:44  -185.767730c -6.96  -4.17c
iter:  43 20:45:55  -185.767786c -7.17  -4.09c
iter:  44 20:48:57  -185.767781c -7.60c -4.29c

Converged after 44 iterations.

Dipole moment: (-28.982078, 0.004967, 0.005301) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -310.078522
Potential:      +32.609246
External:        +0.000000
XC:             +98.224625
Entropy (-ST):   -3.664794
Local:           -4.690732
--------------------------
Free energy:   -187.600178
Extrapolated:  -185.767781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46260    1.44730
  0   481     -0.43990    1.35208
  0   482     -0.42954    1.30590
  0   483     -0.41505    1.23885

  1   480     -0.38199    1.07807
  1   481     -0.37238    1.03018
  1   482     -0.36033    0.96994
  1   483     -0.35142    0.92554


Fermi level: -0.36634

No gap

Forces in eV/Ang:
  0 Pd    0.07895    0.11618    0.10559
  1 Pd    0.01090   -0.00655    0.13148
  2 Pd   -0.23182    0.13613    0.08639
  3 Pd   -0.05806    0.11789    0.07519
  4 Pd   -0.20259   -0.31150    0.10117
  5 Pd   -0.11450    0.11027    0.25131
  6 Pd   -0.10438   -0.16462    0.07326
  7 Pd    0.00142    0.00872    0.09281
  8 Pd   -0.00845    0.00310   -0.06231
  9 Pd   -0.02578   -0.10257    0.11297
 10 Pd   -0.04680    0.00961   -0.08030
 11 Pd   -0.37214   -0.12876    0.10392
 12 Au   -0.25615   -0.12021    0.65145
 13 Pd   -0.16225   -0.01829   -0.04186
 14 Pd   -0.16389    0.01266   -0.09565
 15 Pd   -0.00137   -0.02413   -0.11369
 16 Pd   -0.14883   -0.18425   -0.04590
 17 Au   -0.00886    0.15766   -0.62942
 18 Pd   -0.09488   -0.22496   -0.23268
 19 Pd   -0.05194    0.22748   -0.13086
 20 Pd   -0.09298    0.25306    0.23991
 21 Au   -0.04603    0.28431    0.24711
 22 Pd    0.12636    0.39382    0.24039
 23 Au   -0.24336   -0.19420    0.23247
 24 Pd   -0.02412    0.10852    0.23694
 25 Pd   -0.02392    0.04094   -0.04854
 26 Pd   -0.32063    0.31467   -0.21742
 27 Pd   -0.10914    0.29924   -0.23568
 28 Pd   -0.07426    0.13976   -0.04927
 29 Au   -0.01228    0.27175    0.66122
 30 Pd   -0.08167    0.12575   -0.09613
 31 Pd   -0.21025    0.14214   -0.05401
 32 Au    0.10537    0.19166   -0.44351
 33 Pd   -0.09042   -0.06825   -0.09223
 34 Pd    0.08106    0.10014    0.06404
 35 Pd    0.16353   -0.18056   -0.04293
 36 Pd    0.29879   -0.08788   -0.09392
 37 Pd    0.11091   -0.14063    0.08070
 38 Au   -0.00027   -0.45619    0.02255
 39 Pd   -0.00249   -0.08047    0.23911
 40 Pd   -0.09212   -0.14762   -0.06073
 41 Au    0.18110   -0.26533   -0.02244
 42 Pd    0.14451   -0.16658   -0.08610
 43 Pd    0.25503   -0.17738   -0.05886
 44 Pd    0.02476   -0.00859   -0.10136
 45 Pd    0.01631   -0.01035   -0.10310
 46 Pd    0.30700   -0.16951    0.21549
 47 Pd    0.14904   -0.10212    0.07219
 48 Au    0.01867   -0.09911   -0.81908
 49 Au    0.01850    0.00554   -0.47070
 50 Pd    0.26267   -0.11584    0.05450
 51 Pd    0.04844   -0.11966    0.02996
 52 Pd   -0.14314    0.22299    0.24955
 53 Pd   -0.06586   -0.08298   -0.07867
 54 Pd    0.11481    0.04154    0.21706
 55 Pd    0.28808    0.13041    0.06480
 56 Au    0.31372    0.13183   -0.23629
 57 Pd    0.00610    0.08630   -0.20930
 58 Pd    0.10313    0.01971    0.05873
 59 Pd    0.10913   -0.03223   -0.21854
 60 Pd    0.16424    0.00103   -0.11246
 61 Pd    0.05142   -0.13627   -0.10300
 62 Au   -0.01532   -0.00576    0.42336
 63 Pd    0.13589   -0.07098    0.09098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710166    0.011618   10.010559    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122126    2.456717   10.013148    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516618    0.013613   10.008639    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952759    2.469161   10.007519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357071    3.245346   12.326949    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947115    0.830151   12.341964    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529363    3.260034   12.324159    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121178    0.819996   12.326114    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538956    1.638558   14.627435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955987    4.085363   14.644962    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372650    1.639209   14.625635    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.758880    4.082744   14.644057    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.189243    4.902723   17.015642    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779868    2.455543   16.946312    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360940    4.916010   16.940933    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958428    2.454959   16.939129    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524918    4.896319    9.995410    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957679    7.387882    9.937058    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367842    4.892248    9.976732    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790900    7.394864    9.986914    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205561    8.216546   12.340824    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791491    5.762299   12.341543    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389966    8.230622   12.340871    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.934229    5.714448   12.340080    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374918    6.563844   14.657359    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793701    9.014458   14.628811    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.182795    6.584459   14.611923    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622708    9.040288   14.610097    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369903    0.013976   16.945570    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.632395    7.399291   17.016620    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531634    0.012575   16.940885    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775069    7.386330   16.945096    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.387866    0.019166    9.955649    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787052    2.450547    9.990777    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872849    0.010014   10.006404    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299860    2.439316    9.995707    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.732151    3.267708   12.307440    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294598    0.805061   12.324903    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214831    3.230877   12.319088    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795845    0.811077   12.340744    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205646    1.623486   14.627593    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.651733    4.069087   14.631421    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716723    1.621590   14.625056    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.146539    4.077882   14.627779    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542276    4.913885   16.940362    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122667    2.456337   16.940188    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.732972    4.897793   16.972046    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298412    2.447160   16.957717    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216725    4.904833    9.918092    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.635473    7.372670    9.952930    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.728539    4.903160   10.005450    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125881    7.360150   10.002996    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525486    8.213540   12.341787    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114450    5.725570   12.308965    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063868    8.195394   12.338538    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662431    5.746909   12.323312    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.083760    6.566175   14.610036    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471761    9.018994   14.612735    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550114    6.554963   14.639538    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969478    9.007141   14.611811    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718696    0.000103   16.939252    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963707    7.358489   16.940197    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863211   -0.000576   16.992834    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134625    7.365018   16.959596    ( 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 20:52:53  -199.053529  -1.37
iter:   2 20:55:24  -200.895138  -1.43  -1.79
iter:   3 20:57:57  -197.207981  -1.82  -1.78
iter:   4 21:00:29  -187.586213  -2.37  -1.83
iter:   5 21:03:03  -186.611662  -2.93  -2.26
iter:   6 21:05:35  -186.328248  -3.22  -2.43
iter:   7 21:08:02  -186.210372c -3.29  -2.55
iter:   8 21:10:34  -186.148530c -3.87  -2.66
iter:   9 21:13:12  -186.131231c -3.73  -2.79
iter:  10 21:15:51  -186.121503c -4.13  -2.90
iter:  11 21:18:31  -186.114123c -4.68  -2.99
iter:  12 21:21:10  -186.109731c -5.02  -3.06
iter:  13 21:23:50  -186.108690c -4.87  -3.12
iter:  14 21:26:30  -186.106306c -4.75  -3.19
iter:  15 21:29:10  -186.105349c -5.12  -3.29
iter:  16 21:31:49  -186.105484c -5.49  -3.39
iter:  17 21:34:29  -186.104453c -5.63  -3.38
iter:  18 21:37:08  -186.104146c -5.59  -3.49
iter:  19 21:39:44  -186.103607c -5.53  -3.52
iter:  20 21:42:21  -186.102757c -5.83  -3.66
iter:  21 21:45:00  -186.102861c -6.15  -3.73
iter:  22 21:47:37  -186.102664c -6.23  -3.80
iter:  23 21:50:14  -186.102816c -6.24  -3.83
iter:  24 21:52:53  -186.102601c -6.14  -3.86
iter:  25 21:55:29  -186.102677c -6.55  -3.98
iter:  26 21:58:06  -186.102586c -7.01  -4.06c
iter:  27 22:00:44  -186.102746c -7.05  -4.08c
iter:  28 22:03:19  -186.102738c -6.91  -4.13c
iter:  29 22:05:53  -186.102858c -6.97  -4.15c
iter:  30 22:08:27  -186.102841c -7.32  -4.22c
iter:  31 22:11:00  -186.102911c -7.61c -4.33c

Converged after 31 iterations.

Dipole moment: (-30.232059, -3.880771, 0.009603) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -330.409794
Potential:      +50.295464
External:        +0.000000
XC:            +100.474515
Entropy (-ST):   -3.668712
Local:           -4.628740
--------------------------
Free energy:   -187.937267
Extrapolated:  -186.102911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46340    1.43257
  0   481     -0.44338    1.34779
  0   482     -0.43330    1.30272
  0   483     -0.41611    1.22279

  1   480     -0.38824    1.08702
  1   481     -0.37815    1.03678
  1   482     -0.36724    0.98225
  1   483     -0.35726    0.93246


Fermi level: -0.37079

No gap

Forces in eV/Ang:
  0 Pd    0.02514    0.04783    0.07390
  1 Pd    0.02878   -0.03297    0.05096
  2 Pd   -0.01582    0.06862    0.11302
  3 Pd   -0.05479    0.00992    0.07709
  4 Pd   -0.02589   -0.03012   -0.00842
  5 Pd   -0.00555   -0.01551   -0.08385
  6 Pd   -0.02646   -0.08300    0.02389
  7 Pd    0.02642    0.04734    0.04885
  8 Pd   -0.01855    0.00125    0.01824
  9 Pd   -0.03526   -0.05576    0.05112
 10 Pd   -0.02930   -0.02803    0.01910
 11 Pd   -0.01906   -0.01097    0.03912
 12 Au    0.01201    0.03845    0.18312
 13 Pd   -0.04893   -0.04180   -0.03669
 14 Pd   -0.09968    0.00280   -0.00330
 15 Pd   -0.02855   -0.01716   -0.08313
 16 Pd    0.00596   -0.04749    0.01354
 17 Au    0.01588   -0.01096   -0.12863
 18 Pd   -0.03135   -0.02221    0.03533
 19 Pd   -0.02920    0.04269    0.02223
 20 Pd    0.07897    0.11001   -0.10365
 21 Au    0.01271   -0.10535   -0.21200
 22 Pd   -0.07092    0.01115   -0.04943
 23 Au   -0.00391    0.07558   -0.11884
 24 Pd   -0.07686    0.03310    0.06184
 25 Pd   -0.00074    0.08321    0.06097
 26 Pd    0.10954    0.01324    0.21708
 27 Pd   -0.01318    0.02772    0.07629
 28 Pd   -0.01600    0.03152   -0.10599
 29 Au   -0.00261   -0.01595    0.15796
 30 Pd   -0.03675    0.06484   -0.09900
 31 Pd   -0.02535    0.05274   -0.00406
 32 Au   -0.02918    0.02379   -0.12321
 33 Pd   -0.00897    0.00243   -0.01084
 34 Pd    0.03175    0.04514    0.10487
 35 Pd    0.06788   -0.05211    0.00657
 36 Pd    0.04481   -0.05826   -0.01839
 37 Pd    0.07530   -0.02365    0.02683
 38 Au   -0.00886    0.12278   -0.14914
 39 Pd   -0.10991   -0.07593   -0.03864
 40 Pd    0.00523   -0.11675    0.15644
 41 Au   -0.03491    0.07588    0.13652
 42 Pd    0.04401   -0.08811   -0.03512
 43 Pd    0.08913   -0.03575   -0.01832
 44 Pd    0.01219   -0.01829   -0.05615
 45 Pd    0.02755   -0.01345   -0.08670
 46 Pd    0.04854    0.00437    0.00002
 47 Pd    0.03942   -0.05896   -0.00249
 48 Au   -0.00629   -0.04825   -0.22450
 49 Au   -0.00102    0.04911   -0.14456
 50 Pd    0.03195   -0.05843    0.01778
 51 Pd    0.03119   -0.00171    0.08535
 52 Pd    0.06269   -0.03827   -0.04533
 53 Pd    0.06078   -0.04254   -0.04815
 54 Pd   -0.05889    0.12521   -0.19906
 55 Pd   -0.07209   -0.03439   -0.14363
 56 Au   -0.07354   -0.01076    0.27446
 57 Pd    0.04197    0.07509    0.17014
 58 Pd    0.05602    0.02428    0.04440
 59 Pd   -0.02610    0.02184    0.09034
 60 Pd    0.01784   -0.01185   -0.09874
 61 Pd   -0.01645    0.01328   -0.03803
 62 Au    0.02445   -0.03932    0.15303
 63 Pd    0.02286    0.00087    0.00651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714172    0.018686   10.020282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125422    2.453038   10.020803    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511145    0.023258   10.022291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945879    2.472148   10.017094    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.350979    3.237030   12.327677    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944657    0.830257   12.336949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524802    3.248367   12.327937    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124066    0.825270   12.332913    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536808    1.638744   14.628401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951746    4.077656   14.652335    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368714    1.636326   14.626403    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.750780    4.079467   14.649982    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.186391    4.904942   17.046055    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.771934    2.450716   16.941656    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.347478    4.916519   16.939024    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955311    2.452707   16.928274    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523151    4.888184    9.996133    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959256    7.389249    9.912909    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362905    4.886193    9.976789    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786893    7.403179    9.987202    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212614    8.232573   12.333478    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.792123    5.755489   12.322569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384326    8.238215   12.339411    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.929859    5.719492   12.330967    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366195    6.569191   14.667905    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793234    9.024142   14.634633    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189470    6.590996   14.631929    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619510    9.048145   14.614546    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366965    0.019659   16.933282    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.631913    7.401968   17.044463    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526327    0.021642   16.928594    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768912    7.394352   16.943781    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.386411    0.024852    9.935103    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784614    2.449703    9.988107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.877605    0.016531   10.018810    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309870    2.430740    9.995723    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.741853    3.259967   12.303924    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304558    0.800217   12.329120    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.213866    3.236790   12.303286    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783890    0.801542   12.340432    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204720    1.608437   14.643567    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.650885    4.073011   14.645857    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.723837    1.609337   14.619853    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160336    4.071131   14.624839    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543999    4.911763   16.932631    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125917    2.454711   16.929117    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.743211    4.895518   16.975543    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305102    2.439113   16.958617    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216346    4.897996    9.880475    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.635663    7.378084    9.929628    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.736261    4.894947   10.008260    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130047    7.358025   10.012734    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529961    8.213006   12.340920    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119971    5.719613   12.302470    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059346    8.209641   12.320480    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.659287    5.745295   12.308794    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.080875    6.567146   14.635957    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476410    9.028534   14.627785    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.557858    6.557914   14.645304    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968419    9.008986   14.618061    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723293   -0.001166   16.926726    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962757    7.357719   16.934404    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865613   -0.004931   17.016287    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139307    7.363962   16.961777    ( 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 22:14:48  -188.708132  -2.10
iter:   2 22:17:24  -187.767374  -2.21  -2.16
iter:   3 22:19:58  -188.526288  -2.65  -2.28
iter:   4 22:22:30  -186.302630  -3.15  -2.13
iter:   5 22:25:08  -186.205216  -4.00  -2.72
iter:   6 22:27:45  -186.181366c -3.96  -2.94
iter:   7 22:30:22  -186.177188c -4.62  -3.06
iter:   8 22:33:02  -186.167714c -4.47  -3.11
iter:   9 22:35:35  -186.167423c -4.76  -3.27
iter:  10 22:37:44  -186.167081c -5.13  -3.35
iter:  11 22:39:53  -186.166294c -5.55  -3.39
iter:  12 22:42:03  -186.165051c -5.73  -3.45
iter:  13 22:44:12  -186.165009c -5.51  -3.57
iter:  14 22:46:21  -186.164748c -5.70  -3.65
iter:  15 22:49:29  -186.164746c -6.16  -3.71
iter:  16 22:52:39  -186.164697c -6.33  -3.79
iter:  17 22:55:48  -186.165317c -6.14  -3.79
iter:  18 22:58:52  -186.164606c -6.11  -3.76
iter:  19 23:01:57  -186.164454c -6.39  -3.97
iter:  20 23:05:05  -186.164392c -6.73  -4.12c
iter:  21 23:08:08  -186.164413c -6.90  -4.13c
iter:  22 23:11:09  -186.164319c -6.86  -4.23c
iter:  23 23:14:15  -186.164445c -6.75  -4.23c
iter:  24 23:17:25  -186.164312c -7.15  -4.24c
iter:  25 23:20:01  -186.164310c -7.68c -4.43c

Converged after 25 iterations.

Dipole moment: (-30.401649, -5.662079, 0.013453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -332.043862
Potential:      +51.549485
External:        +0.000000
XC:            +100.856347
Entropy (-ST):   -3.668159
Local:           -4.692201
--------------------------
Free energy:   -187.998389
Extrapolated:  -186.164310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46797    1.43489
  0   481     -0.44790    1.35010
  0   482     -0.43566    1.29526
  0   483     -0.41713    1.20856

  1   480     -0.39329    1.09221
  1   481     -0.38285    1.04024
  1   482     -0.37171    0.98457
  1   483     -0.36063    0.92932


Fermi level: -0.37479

No gap

Forces in eV/Ang:
  0 Pd    0.01268    0.00330    0.01612
  1 Pd    0.02531   -0.02199   -0.03094
  2 Pd    0.02411    0.03123    0.02694
  3 Pd   -0.02188   -0.00909    0.01726
  4 Pd    0.01227    0.04281    0.01038
  5 Pd    0.03034   -0.01696   -0.07084
  6 Pd    0.05336    0.00857    0.02877
  7 Pd    0.02322   -0.01011    0.04412
  8 Pd    0.02249   -0.01135   -0.02389
  9 Pd    0.00974    0.01216   -0.07919
 10 Pd   -0.01084   -0.01224   -0.03746
 11 Pd    0.08055    0.04073   -0.01659
 12 Au    0.00634    0.00840    0.08784
 13 Pd    0.00081   -0.00282    0.00325
 14 Pd   -0.01991   -0.00409    0.03609
 15 Pd   -0.02251   -0.01773   -0.00004
 16 Pd    0.03619   -0.00922   -0.01767
 17 Au    0.01156   -0.01883   -0.06404
 18 Pd   -0.01553    0.01000    0.02239
 19 Pd   -0.00115   -0.00105    0.01579
 20 Pd    0.02294   -0.05485   -0.04437
 21 Au    0.03520   -0.01163   -0.04353
 22 Pd   -0.01381   -0.10203   -0.03802
 23 Au    0.06375    0.03718   -0.05896
 24 Pd    0.03765   -0.02164   -0.10844
 25 Pd    0.02405   -0.03764   -0.03609
 26 Pd    0.05273   -0.03812    0.08524
 27 Pd    0.02938   -0.06986    0.05060
 28 Pd   -0.01356   -0.01758   -0.02774
 29 Au   -0.00600   -0.00934    0.10923
 30 Pd    0.00504    0.01326   -0.01186
 31 Pd    0.01558    0.01057    0.03514
 32 Au   -0.02551    0.00494   -0.10307
 33 Pd    0.00140    0.00698   -0.01751
 34 Pd    0.00863    0.01696    0.07281
 35 Pd    0.02176   -0.00371   -0.01022
 36 Pd   -0.08577    0.01099    0.07532
 37 Pd   -0.04390    0.06213    0.05814
 38 Au    0.02400    0.04748    0.00982
 39 Pd   -0.01821    0.00525   -0.03030
 40 Pd    0.03704    0.02575    0.02864
 41 Au   -0.06532    0.02202    0.01842
 42 Pd   -0.04843    0.05076   -0.01986
 43 Pd   -0.04265    0.03800   -0.03456
 44 Pd   -0.01094   -0.00654    0.00733
 45 Pd   -0.00151    0.00584   -0.02900
 46 Pd   -0.00113    0.00006    0.01222
 47 Pd    0.01164   -0.02075   -0.00528
 48 Au    0.01419    0.00082   -0.13926
 49 Au   -0.01710   -0.00088   -0.08850
 50 Pd   -0.03266   -0.02032   -0.01823
 51 Pd    0.01990    0.02107    0.04027
 52 Pd    0.03523   -0.04749   -0.02340
 53 Pd   -0.02725    0.02806    0.08840
 54 Pd   -0.04173   -0.01764   -0.05022
 55 Pd   -0.05229    0.00122   -0.05489
 56 Au   -0.05175    0.02686    0.01255
 57 Pd    0.00293   -0.04061    0.08567
 58 Pd   -0.03321    0.01335   -0.03912
 59 Pd   -0.05420    0.01159    0.08037
 60 Pd   -0.03088   -0.00174   -0.00528
 61 Pd   -0.02808    0.03971    0.04803
 62 Au    0.02230   -0.02590    0.14026
 63 Pd    0.00160    0.01785    0.04610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717338    0.021814   10.025758    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129607    2.449164   10.019966    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511344    0.030715   10.030222    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.940791    2.472500   10.022523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349666    3.238286   12.329654    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947102    0.828716   12.327852    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529483    3.245059   12.332989    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127822    0.825689   12.340879    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538879    1.637417   14.625463    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951519    4.076299   14.645377    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365947    1.633974   14.621649    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.756468    4.082874   14.650250    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.185094    4.906097   17.069298    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.768829    2.448796   16.940426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.340110    4.916231   16.942435    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951571    2.449716   16.924394    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526369    4.883679    9.993963    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.961125    7.388088    9.894631    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359025    4.884506    9.978476    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785273    7.406677    9.988624    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217178    8.231937   12.326871    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796439    5.753289   12.312516    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381479    8.229825   12.335401    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.935229    5.724718   12.321983    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368033    6.568681   14.658901    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795941    9.022680   14.631752    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196523    6.589786   14.647579    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621633    9.043358   14.621048    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364041    0.019897   16.925847    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630967    7.402915   17.069596    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524930    0.026659   16.922896    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767950    7.398791   16.947453    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.383313    0.028110    9.913995    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783611    2.449984    9.984695    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880514    0.021097   10.031905    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.316402    2.426796    9.994267    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.735672    3.258526   12.311681    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.302736    0.805722   12.337961    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.216525    3.242327   12.299734    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777951    0.798875   12.337722    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208568    1.606283   14.651732    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643423    4.075691   14.652468    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720738    1.611037   14.615399    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160525    4.072903   14.619399    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543298    4.910263   16.930678    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126809    2.454881   16.921650    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.747663    4.894030   16.979134    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309295    2.433600   16.958582    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218065    4.895526    9.847891    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633700    7.379670    9.909341    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.735845    4.889372   10.007135    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134009    7.359405   10.020836    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535011    8.208034   12.338938    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118006    5.720847   12.310993    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053347    8.212051   12.309744    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653224    5.745558   12.297861    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.075078    6.571373   14.644383    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478231    9.026872   14.641998    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556635    6.560561   14.642535    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961925    9.010832   14.628867    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721673   -0.001766   16.921689    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959244    7.361737   16.938056    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.869030   -0.009491   17.042778    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141582    7.365504   16.968555    ( 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 23:23:51  -186.487118  -2.70
iter:   2 23:26:30  -186.354520  -3.08  -2.58
iter:   3 23:29:05  -186.379638c -3.66  -2.77
iter:   4 23:31:43  -186.208987c -4.14  -2.65
iter:   5 23:34:19  -186.199563c -4.83  -3.10
iter:   6 23:36:55  -186.196144c -4.80  -3.28
iter:   7 23:39:31  -186.195217c -5.05  -3.43
iter:   8 23:42:09  -186.194601c -5.34  -3.55
iter:   9 23:44:58  -186.195031c -5.75  -3.64
iter:  10 23:47:42  -186.196088c -5.69  -3.67
iter:  11 23:50:27  -186.194474c -5.80  -3.55
iter:  12 23:53:12  -186.194099c -6.13  -3.81
iter:  13 23:55:57  -186.194045c -6.40  -3.95
iter:  14 23:58:43  -186.193965c -6.72  -4.00c
iter:  15 00:01:29  -186.194068c -6.68  -4.06c
iter:  16 00:04:16  -186.193965c -6.65  -4.07c
iter:  17 00:07:01  -186.193854c -6.76  -4.00c
iter:  18 00:09:47  -186.193795c -6.96  -4.25c
iter:  19 00:12:33  -186.193766c -7.29  -4.37c
iter:  20 00:15:20  -186.193752c -7.37  -4.43c
iter:  21 00:18:06  -186.193773c -7.53c -4.50c

Converged after 21 iterations.

Dipole moment: (-30.227195, -6.823773, 0.014340) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -335.113713
Potential:      +54.062458
External:        +0.000000
XC:            +101.410599
Entropy (-ST):   -3.660124
Local:           -4.723054
--------------------------
Free energy:   -188.023835
Extrapolated:  -186.193773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47160    1.43728
  0   481     -0.45136    1.35195
  0   482     -0.43718    1.28833
  0   483     -0.41861    1.20111

  1   480     -0.39753    1.09821
  1   481     -0.38486    1.03514
  1   482     -0.37416    0.98168
  1   483     -0.36229    0.92246


Fermi level: -0.37783

No gap

Forces in eV/Ang:
  0 Pd   -0.00363   -0.02230    0.02156
  1 Pd   -0.00215    0.01467   -0.00264
  2 Pd    0.02282   -0.01800   -0.02318
  3 Pd    0.01741   -0.00132   -0.02274
  4 Pd    0.06499    0.04735    0.00047
  5 Pd    0.04831   -0.04140   -0.01536
  6 Pd    0.01033    0.06460   -0.00762
  7 Pd   -0.01577   -0.03476    0.01723
  8 Pd    0.02010   -0.02167   -0.03143
  9 Pd    0.03529    0.05530   -0.05242
 10 Pd    0.02969    0.00384   -0.04149
 11 Pd    0.06338    0.04084    0.00542
 12 Au   -0.00126   -0.01360    0.03423
 13 Pd    0.02306    0.00796    0.00203
 14 Pd    0.01705    0.00695   -0.00467
 15 Pd   -0.00534    0.00356    0.00976
 16 Pd   -0.00130    0.01867    0.00671
 17 Au    0.00184    0.00266   -0.03564
 18 Pd    0.02410    0.00967   -0.01411
 19 Pd    0.01694   -0.01960   -0.01407
 20 Pd    0.00173   -0.09876    0.00905
 21 Au    0.07526   -0.00303    0.00567
 22 Pd   -0.00255   -0.03259   -0.00869
 23 Au    0.00942    0.00260   -0.02709
 24 Pd    0.04826   -0.02283   -0.05494
 25 Pd    0.00137   -0.06714   -0.05316
 26 Pd    0.00704   -0.04244    0.01156
 27 Pd    0.01919   -0.07630   -0.00965
 28 Pd    0.00681   -0.02121    0.02774
 29 Au    0.00103   -0.01434    0.06992
 30 Pd    0.00222   -0.02269    0.02159
 31 Pd    0.00561   -0.01396    0.01951
 32 Au    0.00479   -0.01534   -0.06034
 33 Pd    0.01027    0.01800   -0.00243
 34 Pd   -0.00230   -0.00685    0.04222
 35 Pd   -0.00659    0.02426   -0.00196
 36 Pd   -0.04623    0.04630    0.03121
 37 Pd   -0.04633    0.01069    0.04717
 38 Au   -0.01831    0.01580   -0.00212
 39 Pd    0.02112    0.01603    0.00227
 40 Pd   -0.02098    0.03236    0.00606
 41 Au   -0.03414    0.04370    0.01573
 42 Pd   -0.03132    0.05528    0.01424
 43 Pd   -0.08194    0.05400   -0.00664
 44 Pd   -0.00791    0.00633   -0.00147
 45 Pd   -0.01828    0.00974   -0.00979
 46 Pd   -0.03048    0.00496    0.00544
 47 Pd   -0.01229    0.01117    0.01319
 48 Au   -0.00031    0.00475   -0.06104
 49 Au   -0.00351   -0.01607   -0.04696
 50 Pd   -0.01745    0.00761    0.00496
 51 Pd   -0.00352    0.00740    0.01826
 52 Pd    0.00287   -0.00296    0.01635
 53 Pd   -0.03707    0.01515    0.04866
 54 Pd   -0.01106   -0.04545    0.00926
 55 Pd   -0.02188    0.02203   -0.01997
 56 Au   -0.04254    0.00933   -0.03385
 57 Pd    0.00718   -0.03322   -0.00420
 58 Pd   -0.02696   -0.01025   -0.02726
 59 Pd   -0.02338   -0.00932    0.02522
 60 Pd   -0.01412    0.00533    0.02017
 61 Pd    0.00415   -0.00390    0.02881
 62 Au   -0.01544    0.02477    0.09186
 63 Pd   -0.02256   -0.00102    0.05185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.718778    0.021063   10.033073    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131558    2.449127   10.020803    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513868    0.032774   10.032594    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.940061    2.472978   10.023149    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357812    3.244350   12.330533    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954856    0.821833   12.320819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531891    3.251151   12.334490    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127483    0.821754   12.347851    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542219    1.633696   14.619898    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955846    4.082528   14.636387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368565    1.633036   14.613863    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766706    4.089697   14.652363    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.184027    4.905072   17.089187    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.769556    2.448241   16.939295    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.337136    4.917268   16.942679    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948690    2.448665   16.922150    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527126    4.883197    9.994359    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.962454    7.388210    9.877733    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360211    4.884213    9.977205    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786391    7.406642    9.987218    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220765    8.220097   12.323947    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.809560    5.750273   12.305257    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378690    8.223081   12.332060    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937923    5.728337   12.312352    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374108    6.566120   14.649345    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797079    9.014099   14.623982    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201961    6.584087   14.659724    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624718    9.031525   14.623209    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363398    0.017906   16.924610    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630675    7.401450   17.094995    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523660    0.026982   16.921424    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767282    7.399970   16.951526    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.382463    0.028087    9.892937    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784332    2.452675    9.982554    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.882220    0.023103   10.045803    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.319887    2.427266    9.993469    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.728245    3.263349   12.318601    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297150    0.808463   12.349215    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214555    3.248470   12.294627    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.776308    0.798286   12.336768    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206732    1.607204   14.659230    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.635145    4.084363   14.660472    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716283    1.617475   14.614820    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.151039    4.080382   14.615776    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542197    4.910200   16.928134    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125084    2.456066   16.915065    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.746696    4.893876   16.981865    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310337    2.431558   16.960686    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218562    4.893918    9.819053    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.632462    7.379018    9.890029    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.734509    4.886746   10.008024    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135826    7.360680   10.028710    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538435    8.205412   12.340246    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112951    5.722367   12.320164    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048351    8.209176   12.302995    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646719    5.748504   12.287546    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.065597    6.574453   14.648294    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481000    9.023249   14.650147    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553713    6.560635   14.638597    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955648    9.010551   14.638263    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719796   -0.001465   16.920214    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958302    7.362609   16.942590    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.868522   -0.008412   17.071246    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139936    7.365761   16.979290    ( 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 00:22:03  -186.534692  -2.67
iter:   2 00:24:44  -187.489684  -2.91  -2.55
iter:   3 00:27:30  -186.497004  -3.18  -2.28
iter:   4 00:30:14  -186.221619  -4.09  -2.59
iter:   5 00:32:50  -186.218042c -4.72  -3.17
iter:   6 00:35:07  -186.214535c -4.93  -3.24
iter:   7 00:37:24  -186.212464c -4.87  -3.34
iter:   8 00:39:40  -186.212224c -5.27  -3.51
iter:   9 00:41:56  -186.211512c -5.75  -3.60
iter:  10 00:44:13  -186.214368c -5.57  -3.69
iter:  11 00:47:28  -186.211457c -5.62  -3.52
iter:  12 00:50:47  -186.211065c -6.18  -3.79
iter:  13 00:54:08  -186.210970c -6.52  -3.96
iter:  14 00:57:26  -186.210885c -6.73  -4.01c
iter:  15 01:00:46  -186.210766c -6.72  -4.09c
iter:  16 01:04:07  -186.210838c -6.79  -4.17c
iter:  17 01:07:27  -186.210663c -6.90  -4.15c
iter:  18 01:10:46  -186.210669c -7.03  -4.25c
iter:  19 01:14:00  -186.210670c -7.29  -4.39c
iter:  20 01:17:19  -186.210644c -7.21  -4.48c
iter:  21 01:20:38  -186.210655c -7.57c -4.58c

Converged after 21 iterations.

Dipole moment: (-29.784940, -7.631204, 0.015488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -338.018976
Potential:      +56.397630
External:        +0.000000
XC:            +101.970149
Entropy (-ST):   -3.651628
Local:           -4.733644
--------------------------
Free energy:   -188.036469
Extrapolated:  -186.210655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47384    1.43584
  0   481     -0.45387    1.35155
  0   482     -0.43876    1.28367
  0   483     -0.42093    1.19982

  1   480     -0.40047    1.09991
  1   481     -0.38668    1.03127
  1   482     -0.37571    0.97642
  1   483     -0.36356    0.91588


Fermi level: -0.38042

No gap

Forces in eV/Ang:
  0 Pd   -0.01096   -0.01549    0.02748
  1 Pd   -0.01439    0.01810    0.03910
  2 Pd    0.01238   -0.03783   -0.02508
  3 Pd    0.03765    0.00151   -0.01662
  4 Pd    0.02645    0.02292   -0.01771
  5 Pd    0.01386   -0.00812    0.01061
  6 Pd   -0.00793    0.02000   -0.01761
  7 Pd   -0.00841   -0.01046   -0.02477
  8 Pd    0.01570    0.00086   -0.02394
  9 Pd    0.01494    0.02803   -0.00502
 10 Pd    0.01513    0.01327   -0.00191
 11 Pd    0.01455    0.01022    0.01986
 12 Au   -0.00758   -0.01244    0.01590
 13 Pd    0.00672    0.01189    0.00368
 14 Pd    0.03226    0.00527   -0.02914
 15 Pd    0.01138    0.01594   -0.02718
 16 Pd   -0.01878    0.03311    0.00993
 17 Au   -0.00366    0.00560    0.00195
 18 Pd    0.03183    0.01456   -0.03180
 19 Pd    0.01749   -0.02501   -0.03227
 20 Pd   -0.01239   -0.04552    0.01238
 21 Au    0.00369    0.01750    0.01768
 22 Pd    0.00002    0.00160    0.00015
 23 Au    0.00931   -0.00120   -0.00966
 24 Pd    0.01109   -0.00591   -0.00244
 25 Pd   -0.01919   -0.03091   -0.00569
 26 Pd   -0.02901   -0.01854   -0.01589
 27 Pd   -0.00033   -0.01530   -0.02169
 28 Pd    0.00839   -0.00738    0.03152
 29 Au   -0.00241   -0.01052    0.02283
 30 Pd    0.00144   -0.03919    0.00187
 31 Pd    0.00010   -0.02310   -0.00134
 32 Au    0.02569   -0.01365   -0.00421
 33 Pd    0.00429   -0.00142   -0.00655
 34 Pd   -0.00811   -0.01518    0.00472
 35 Pd   -0.01825    0.02390    0.01525
 36 Pd   -0.01329    0.02401   -0.01048
 37 Pd   -0.01837   -0.00300    0.02148
 38 Au    0.01507   -0.02991    0.01476
 39 Pd    0.03005    0.00246    0.00448
 40 Pd   -0.02985    0.02704   -0.00663
 41 Au   -0.01454   -0.00039   -0.01783
 42 Pd   -0.00545    0.02057    0.03126
 43 Pd   -0.02938    0.01384    0.02398
 44 Pd   -0.00660    0.00864   -0.02318
 45 Pd   -0.00937    0.00807   -0.01296
 46 Pd   -0.03421    0.01296    0.01449
 47 Pd   -0.02388    0.02526    0.02400
 48 Au    0.00310    0.00740   -0.01516
 49 Au    0.00959   -0.01612   -0.01783
 50 Pd   -0.00350    0.02618    0.00812
 51 Pd   -0.01388   -0.00514   -0.00587
 52 Pd   -0.02218    0.01212    0.03069
 53 Pd   -0.02230    0.01712   -0.00955
 54 Pd    0.02892   -0.03278    0.02521
 55 Pd    0.02709    0.00814    0.00532
 56 Au    0.00823    0.01445   -0.01868
 57 Pd    0.00341   -0.01837   -0.03009
 58 Pd   -0.01214   -0.01507    0.01101
 59 Pd    0.01173   -0.01529    0.00693
 60 Pd   -0.00179    0.00326    0.00836
 61 Pd    0.00529   -0.01779   -0.00990
 62 Au   -0.02382    0.01881    0.02292
 63 Pd   -0.01662   -0.00922    0.01689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717923    0.019457   10.037672    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130587    2.450739   10.025317    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515936    0.029325   10.030938    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943793    2.473074   10.021953    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361847    3.248217   12.328565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957700    0.819797   12.319705    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531815    3.253777   12.333074    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126949    0.820301   12.346498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544588    1.633280   14.616361    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957949    4.086303   14.634092    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370291    1.634147   14.612526    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770627    4.092135   14.654876    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.183345    4.903945   17.095045    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.770205    2.449282   16.939444    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.339806    4.917945   16.939804    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949248    2.450095   16.918253    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525613    4.886714    9.995440    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.962422    7.388459    9.874939    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.363710    4.886019    9.974014    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788381    7.403829    9.983722    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220550    8.213393   12.323686    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.811886    5.751015   12.304487    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377688    8.221049   12.330761    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.940273    5.729672   12.308542    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376040    6.565029   14.646895    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795274    9.009620   14.622478    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200716    6.580723   14.661775    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625364    9.027605   14.622202    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364074    0.016725   16.927149    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630270    7.399676   17.102336    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523579    0.022938   16.920744    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767399    7.397776   16.952257    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.384798    0.026590    9.888400    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784922    2.452926    9.981315    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881714    0.021985   10.049380    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.318732    2.429836    9.995112    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.724893    3.266470   12.319019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294265    0.809158   12.353780    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.216401    3.247284   12.295000    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778711    0.798138   12.336393    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203633    1.610148   14.660646    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631388    4.086131   14.660329    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714742    1.620747   14.617987    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.146494    4.083140   14.617679    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541228    4.911006   16.924947    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123961    2.457130   16.911985    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.742698    4.895514   16.983879    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307962    2.433716   16.963587    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219117    4.894382    9.811520    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633216    7.377364    9.884138    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.733573    4.888972   10.008902    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134822    7.360549   10.029893    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537142    8.205546   12.343221    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109893    5.724685   12.320888    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050233    8.205591   12.303172    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.647905    5.749467   12.285421    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.064251    6.576676   14.648594    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481987    9.020616   14.649825    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551849    6.559200   14.639223    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955430    9.009046   14.641828    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718998   -0.001153   16.920398    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958309    7.361313   16.942342    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.866145   -0.006702   17.079433    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137910    7.364993   16.982960    ( 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 01:24:52  -186.354388  -3.28
iter:   2 01:27:37  -186.297784  -3.39  -2.75
iter:   3 01:30:20  -186.296767c -4.06  -2.96
iter:   4 01:33:03  -186.219975c -4.57  -2.85
iter:   5 01:35:48  -186.216343c -5.36  -3.34
iter:   6 01:38:30  -186.215419c -5.38  -3.54
iter:   7 01:41:11  -186.214929c -5.53  -3.67
iter:   8 01:43:56  -186.214959c -5.89  -3.80
iter:   9 01:46:36  -186.214968c -6.33  -3.91
iter:  10 01:49:04  -186.215324c -6.24  -3.96
iter:  11 01:51:41  -186.214884c -6.19  -3.79
iter:  12 01:54:19  -186.214801c -6.77  -4.14c
iter:  13 01:56:55  -186.214768c -7.10  -4.23c
iter:  14 01:59:32  -186.214810c -7.26  -4.28c
iter:  15 02:02:09  -186.214798c -7.24  -4.35c
iter:  16 02:04:44  -186.214738c -7.22  -4.37c
iter:  17 02:07:22  -186.214750c -7.35  -4.30c
iter:  18 02:10:00  -186.214718c -7.49c -4.58c

Converged after 18 iterations.

Dipole moment: (-29.308813, -7.313193, 0.015187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -339.185741
Potential:      +57.379150
External:        +0.000000
XC:            +102.147976
Entropy (-ST):   -3.650320
Local:           -4.730943
--------------------------
Free energy:   -188.039877
Extrapolated:  -186.214718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47423    1.43381
  0   481     -0.45472    1.35140
  0   482     -0.43944    1.28269
  0   483     -0.42271    1.20406

  1   480     -0.40140    1.10009
  1   481     -0.38762    1.03153
  1   482     -0.37653    0.97609
  1   483     -0.36435    0.91538


Fermi level: -0.38131

No gap

Forces in eV/Ang:
  0 Pd   -0.01122   -0.00172    0.01695
  1 Pd   -0.00397    0.00387    0.03027
  2 Pd    0.00894   -0.02291   -0.00983
  3 Pd    0.01815   -0.00110   -0.00430
  4 Pd    0.00524   -0.00055   -0.01092
  5 Pd   -0.00101    0.00299    0.00982
  6 Pd   -0.00416    0.00355   -0.00419
  7 Pd   -0.00217   -0.00141   -0.00990
  8 Pd   -0.00220    0.00030   -0.01366
  9 Pd   -0.00394    0.00439   -0.00967
 10 Pd    0.00194    0.00234    0.00343
 11 Pd   -0.01318   -0.00739   -0.00000
 12 Au   -0.00120   -0.00283    0.01298
 13 Pd   -0.00734    0.00375    0.00822
 14 Pd    0.01609    0.00127   -0.01520
 15 Pd    0.00292    0.00662   -0.02666
 16 Pd   -0.00820    0.01468    0.00354
 17 Au   -0.00546    0.01133    0.00933
 18 Pd    0.02064    0.00979   -0.02789
 19 Pd    0.01077   -0.01302   -0.02468
 20 Pd   -0.00527    0.00606    0.00325
 21 Au    0.00154   -0.00561    0.00576
 22 Pd   -0.00343    0.02279    0.00506
 23 Au   -0.01472   -0.00412    0.00803
 24 Pd   -0.01770    0.00350    0.00857
 25 Pd   -0.01251    0.01394    0.00460
 26 Pd   -0.01657    0.00049   -0.01715
 27 Pd   -0.01093    0.02012   -0.01289
 28 Pd   -0.00379   -0.00116    0.00856
 29 Au   -0.00567   -0.00114   -0.00251
 30 Pd    0.00425   -0.01899   -0.01522
 31 Pd    0.00045   -0.01565   -0.00303
 32 Au    0.01265   -0.01089    0.01976
 33 Pd    0.00997   -0.00389    0.00072
 34 Pd    0.00314   -0.01398   -0.01151
 35 Pd   -0.01365    0.00730    0.01034
 36 Pd    0.01748   -0.00357   -0.00168
 37 Pd    0.01410   -0.01794    0.01440
 38 Au   -0.00600   -0.00834   -0.00053
 39 Pd    0.00653    0.00234    0.00741
 40 Pd   -0.01373   -0.00819    0.00505
 41 Au    0.01398   -0.00378   -0.00335
 42 Pd    0.00773   -0.00647    0.01247
 43 Pd   -0.00290   -0.01006    0.00626
 44 Pd   -0.00046   -0.00131   -0.00964
 45 Pd    0.00752   -0.00365   -0.00513
 46 Pd   -0.02804    0.00885    0.00547
 47 Pd   -0.01923    0.01549    0.01409
 48 Au    0.00410   -0.00297    0.00985
 49 Au    0.00935   -0.00053   -0.00072
 50 Pd   -0.00274    0.01593   -0.00590
 51 Pd   -0.00524    0.00232   -0.01910
 52 Pd   -0.00541    0.00632    0.02454
 53 Pd    0.01609   -0.00123   -0.00813
 54 Pd    0.01451    0.00309    0.01333
 55 Pd    0.01318   -0.00063    0.01479
 56 Au    0.00381   -0.00395    0.00730
 57 Pd    0.00466    0.01281   -0.00835
 58 Pd    0.00528   -0.01093    0.00287
 59 Pd    0.00941    0.00307   -0.00063
 60 Pd   -0.00222    0.00362    0.00353
 61 Pd   -0.00268   -0.00775   -0.01435
 62 Au   -0.01046    0.00358   -0.01625
 63 Pd   -0.00561    0.00004   -0.00214

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    71.328    71.328   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    280.773   280.773   1.1% |
Hamiltonian:                                33.661     0.158   0.0% |
 Atomic:                                     6.072     4.396   0.0% |
  XC Correction:                             1.676     1.676   0.0% |
 Calculate atomic Hamiltonians:             20.733    20.733   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 6.595     6.595   0.0% |
LCAO initialization:                       268.986     0.398   0.0% |
 LCAO eigensolver:                          10.663     0.006   0.0% |
  Calculate projections:                     0.181     0.181   0.0% |
  DenseAtomicCorrection:                     0.171     0.171   0.0% |
  Distribute overlap matrix:                 0.038     0.038   0.0% |
  Orbital Layouts:                           2.156     2.156   0.0% |
  Potential matrix:                          7.967     7.967   0.0% |
  Sum over cells:                            0.143     0.143   0.0% |
 LCAO to grid:                             255.522   255.522   1.0% |
 Set positions (LCAO WFS):                   2.402     0.576   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.348     1.348   0.0% |
  ST tci:                                    0.386     0.386   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.880     0.880   0.0% |
Redistribute:                                0.078     0.078   0.0% |
SCF-cycle:                               25850.145  1579.767   5.9% |-|
 Davidson:                               21718.879  4333.454  16.3% |------|
  Apply H:                                1831.999  1799.339   6.8% |--|
   HMM T:                                   32.660    32.660   0.1% |
  Subspace diag:                          3442.942     0.057   0.0% |
   calc_h_matrix:                         2416.104   672.515   2.5% ||
    Apply H:                              1743.588  1709.792   6.4% |--|
     HMM T:                                 33.796    33.796   0.1% |
   diagonalize:                             89.601    89.601   0.3% |
   rotate_psi:                             937.180   937.180   3.5% ||
  calc. matrices:                         7676.402  4101.689  15.4% |-----|
   Apply H:                               3574.712  3507.673  13.2% |----|
    HMM T:                                  67.039    67.039   0.3% |
  diagonalize:                            2663.016  2663.016  10.0% |---|
  rotate_psi:                             1771.065  1771.065   6.7% |--|
 Density:                                 1643.101     0.011   0.0% |
  Atomic density matrices:                   4.452     4.452   0.0% |
  Mix:                                     658.934   658.934   2.5% ||
  Multipole moments:                         0.185     0.185   0.0% |
  Pseudo density:                          979.520   979.509   3.7% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              834.423     3.667   0.0% |
  Atomic:                                  138.240    95.043   0.4% |
   XC Correction:                           43.197    43.197   0.2% |
  Calculate atomic Hamiltonians:           531.007   531.007   2.0% ||
  Communicate:                               0.553     0.553   0.0% |
  Poisson:                                   1.874     1.874   0.0% |
  XC 3D grid:                              159.083   159.083   0.6% |
 Orthonormalize:                            73.974     0.004   0.0% |
  calc_s_matrix:                            12.889    12.889   0.0% |
  inverse-cholesky:                          1.653     1.653   0.0% |
  projections:                              41.650    41.650   0.2% |
  rotate_psi_s:                             17.779    17.779   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      92.637    92.637   0.3% |
-------------------------------------------------------------------
Total:                                             26598.489 100.0%

Memory usage: 2.09 GiB
Date: Tue Mar 28 02:10:45 2023
