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

User:   lacmarco@node489.cluster
Date:   Mon Mar 27 12:52:36 2023
Arch:   x86_64
Pid:    39449
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 ...

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

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

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: 253.12 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     Au     Pd               
                 Pd     Pd    Pd     AAu    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Au     Pd            
       Pd     Pd    PAu    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:01:22  -235.574940
iter:   2 13:04:30  -219.858580  -1.30  -1.20
iter:   3 13:07:37  -234.230854  -1.34  -1.26
iter:   4 13:10:44  -206.623130  -1.19  -1.24
iter:   5 13:13:53  -195.500684  -0.76  -1.38
iter:   6 13:17:02  -187.197294  -1.85  -1.72
iter:   7 13:20:13  -184.104082  -2.18  -1.79
iter:   8 13:23:26  -182.762070  -2.21  -1.86
iter:   9 13:26:39  -182.125828  -2.15  -1.96
iter:  10 13:29:54  -183.468711  -2.73  -2.10
iter:  11 13:33:09  -181.788885  -3.02  -2.03
iter:  12 13:36:23  -181.526921  -3.16  -2.18
iter:  13 13:39:36  -181.357816c -2.93  -2.30
iter:  14 13:42:49  -181.312433c -3.38  -2.48
iter:  15 13:46:03  -181.282158c -3.84  -2.58
iter:  16 13:49:30  -181.573461c -3.66  -2.67
iter:  17 13:52:48  -181.257612c -3.82  -2.48
iter:  18 13:56:05  -181.222982c -3.96  -2.78
iter:  19 13:59:22  -181.212071c -4.32  -2.98
iter:  20 14:02:40  -181.209275c -4.81  -3.09
iter:  21 14:06:00  -181.206080c -4.82  -3.15
iter:  22 14:09:18  -181.234016c -4.54  -3.24
iter:  23 14:12:36  -181.205474c -4.89  -3.03
iter:  24 14:15:55  -181.203522c -5.43  -3.30
iter:  25 14:19:15  -181.203610c -5.87  -3.39
iter:  26 14:22:36  -181.203874c -5.86  -3.42
iter:  27 14:25:59  -181.203771c -5.81  -3.49
iter:  28 14:29:21  -181.205966c -5.85  -3.57
iter:  29 14:32:42  -181.204176c -5.96  -3.54
iter:  30 14:36:04  -181.204124c -6.19  -3.64
iter:  31 14:39:26  -181.204221c -6.27  -3.76
iter:  32 14:42:46  -181.204195c -6.26  -3.86
iter:  33 14:46:09  -181.203958c -6.58  -3.96
iter:  34 14:49:34  -181.204144c -6.92  -4.03c
iter:  35 14:52:58  -181.203712c -6.77  -4.05c
iter:  36 14:56:23  -181.203642c -6.76  -4.04c
iter:  37 14:59:46  -181.203526c -6.85  -4.22c
iter:  38 15:03:02  -181.203429c -7.33  -4.30c
iter:  39 15:06:13  -181.203325c -7.75c -4.35c

Converged after 39 iterations.

Dipole moment: (-32.616978, -0.394370, 0.034988) |e|*Ang

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

Kinetic:       -308.629244
Potential:      +37.037169
External:        +0.000000
XC:             +96.826560
Entropy (-ST):   -3.602155
Local:           -4.636732
--------------------------
Free energy:   -183.004402
Extrapolated:  -181.203325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50517    1.41514
  0   473     -0.49460    1.37048
  0   474     -0.48520    1.32923
  0   475     -0.45767    1.20153

  1   472     -0.45115    1.17005
  1   473     -0.42942    1.06296
  1   474     -0.41954    1.01367
  1   475     -0.40853    0.95866


Fermi level: -0.41681

No gap

Forces in eV/Ang:
  0 Au    0.33059   -0.06056   -0.62968
  1 Pd    0.08943    0.14618    0.07105
  2 Pd    0.13772    0.00139    0.06946
  3 Pd   -0.08343   -0.04810   -0.02644
  4 Au   -0.01378    0.01712    0.01862
  5 Pd   -0.07768   -0.14151    0.03809
  6 Pd   -0.16747    0.00295   -0.02302
  7 Pd    0.39971    0.11689   -0.11376
  8 Pd    0.27377    0.28975   -0.16969
  9 Pd    0.04899    0.10149    0.30952
 10 Pd   -0.14123    0.01042    0.12612
 11 Pd   -0.35825    0.01045    0.12864
 12 Au   -0.12949   -0.07427    0.49758
 13 Pd   -0.25724   -0.08391   -0.07655
 14 Pd    0.01804    0.06348   -0.25729
 15 Pd   -0.02634    0.02565    0.09124
 16 Pd   -0.01343   -0.27078    0.03758
 17 Pd   -0.01950    0.09202   -0.03348
 18 Pd    0.07224   -0.11698    0.08635
 19 Pd    0.09535    0.02545   -0.21739
 20 Pd    0.00168    0.07950   -0.06842
 21 Pd    0.03937   -0.32167   -0.00917
 22 Pd   -0.08274    0.15087    0.09557
 23 Pd   -0.41544   -0.31805    0.03531
 24 Au   -0.17693    0.06476   -0.44060
 25 Au    0.18222   -0.19533   -0.39262
 26 Pd    0.42168    0.12273   -0.25923
 27 Pd    0.09739   -0.00931   -0.09671
 28 Pd    0.34743    0.02917    0.12119
 29 Au    0.25532    0.29044    0.67515
 30 Au   -0.36028   -0.21369    0.67084
 31 Pd   -0.13421   -0.04978    0.05374
 32 Pd   -0.01098    0.08064   -0.05450
 33 Au   -0.33483   -0.06564   -0.64661
 34 Pd    0.00464    0.32694   -0.08710
 35 Pd    0.12133    0.29444   -0.11055
 36 Au   -0.01756    0.06256    0.06113
 37 Pd    0.07455    0.25492   -0.15385
 38 Pd   -0.29278   -0.13900    0.04961
 39 Au   -0.53749   -0.04317   -0.01377
 40 Pd    0.16176    0.21383   -0.35469
 41 Au    0.37674    0.19115   -0.02431
 42 Pd    0.15409    0.17486   -0.08204
 43 Pd   -0.07966   -0.00832   -0.27021
 44 Pd    0.16911    0.21969    0.08685
 45 Pd    0.23903    0.10719   -0.01148
 46 Au    0.08113   -0.00552    0.80968
 47 Pd    0.03801    0.02221    0.09845
 48 Pd    0.01637   -0.00108    0.11898
 49 Pd    0.01054    0.00023    0.09949
 50 Pd   -0.07324   -0.11827    0.08407
 51 Pd   -0.12560   -0.31170    0.22264
 52 Pd   -0.00838   -0.01381    0.06753
 53 Pd   -0.00589    0.00145    0.05664
 54 Pd    0.08547   -0.04431   -0.11714
 55 Pd    0.21297    0.02391   -0.10063
 56 Pd   -0.10443   -0.17212   -0.05577
 57 Pd    0.07257   -0.02664   -0.01650
 58 Pd   -0.20586   -0.45588    0.07176
 59 Pd   -0.18357   -0.08950    0.26034
 60 Pd   -0.14689    0.02204   -0.21141
 61 Pd   -0.06327   -0.22261    0.04752
 62 Pd    0.00049   -0.01961   -0.15555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.735331   -0.006056    9.937032    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129979    2.471990   10.007105    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553572    0.000139   10.006946    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950222    2.452562    9.997356    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375951    3.278208   12.318695    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950797    0.804973   12.320642    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523054    3.276791   12.314530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.161008    0.830813   12.305457    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567178    1.667223   14.616696    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963464    4.105769   14.664617    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363206    1.639290   14.646277    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760269    4.096665   14.646529    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.201909    4.907317   17.000256    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.770370    2.448981   16.942843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960369    2.463720   16.924769    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.537166    4.917309   10.009124    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957222    7.345039   10.003758    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375379    4.923946    9.996652    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803318    7.360419   10.008635    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224393    8.193785   12.295093    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796262    5.741818   12.309990    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381266    8.159073   12.315915    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950291    5.748955   12.326389    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.335785    6.521187   14.637196    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.778401    9.016841   14.589605    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.233080    6.533459   14.594403    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.675790    9.022637   14.607742    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387069   -0.000931   16.940826    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.668365    7.375033   16.962616    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.565332    0.029044   17.018013    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.760066    7.350747   17.017582    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.363909   -0.004978   10.005374    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794996    2.465436    9.994550    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.831260   -0.006564    9.935339    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283972    2.490066    9.991290    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714405    3.305940   12.305777    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.281751    0.825380   12.322946    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.222313    3.301988   12.301447    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.766815    0.805224   12.321793    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.161109    1.633931   14.632288    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.649799    4.117003   14.598196    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.739946    1.657363   14.631235    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.136445    4.113106   14.625461    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531834    4.913912   16.923477    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137948    2.479341   16.959183    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.726175    4.925463   16.949349    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.291620    2.456820   17.031465    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218660    4.916965   10.009845    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635259    7.372008   10.011898    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703325    4.914767   10.009949    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113712    7.360289   10.008407    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527240    8.160070   12.339097    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120198    5.732487   12.323585    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051798    8.191385   12.322497    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.642169    5.729437   12.305119    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073684    6.555383   14.623602    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460708    8.993152   14.628088    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547058    6.550328   14.632015    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.937978    8.964776   14.640841    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.683915   -0.008950   16.976531    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.943876    7.374321   16.929356    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858416   -0.022261   16.955249    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121085    7.370155   16.934943    ( 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 15:11:02  -196.364453  -1.26
iter:   2 15:14:22  -200.859351  -1.42  -1.75
iter:   3 15:17:40  -189.632064  -1.80  -1.70
iter:   4 15:20:59  -183.771597  -2.29  -1.89
iter:   5 15:24:18  -182.235372  -2.82  -2.15
iter:   6 15:27:36  -181.939420  -3.13  -2.37
iter:   7 15:30:55  -181.732092  -3.22  -2.46
iter:   8 15:34:18  -181.661657c -3.63  -2.64
iter:   9 15:37:40  -181.649908c -3.69  -2.80
iter:  10 15:41:01  -181.638356c -4.29  -2.90
iter:  11 15:44:23  -181.629748c -4.70  -3.00
iter:  12 15:47:42  -181.625574c -4.67  -3.08
iter:  13 15:50:59  -181.627619c -4.69  -3.19
iter:  14 15:54:19  -181.626706c -4.99  -3.26
iter:  15 15:57:38  -181.624097c -5.24  -3.25
iter:  16 16:00:59  -181.625901c -5.37  -3.44
iter:  17 16:04:20  -181.623049c -5.52  -3.40
iter:  18 16:07:40  -181.622164c -5.68  -3.54
iter:  19 16:11:00  -181.622214c -5.90  -3.66
iter:  20 16:14:21  -181.621693c -6.00  -3.71
iter:  21 16:17:39  -181.621839c -5.93  -3.71
iter:  22 16:20:57  -181.622443c -5.96  -3.84
iter:  23 16:24:16  -181.621611c -6.20  -3.81
iter:  24 16:27:35  -181.621695c -6.62  -3.98
iter:  25 16:30:54  -181.621787c -6.91  -4.07c
iter:  26 16:34:17  -181.621661c -6.84  -4.10c
iter:  27 16:37:38  -181.621836c -6.99  -4.09c
iter:  28 16:40:59  -181.621973c -7.08  -4.19c
iter:  29 16:44:17  -181.621811c -7.18  -4.20c
iter:  30 16:47:31  -181.621930c -7.38  -4.24c
iter:  31 16:50:46  -181.622009c -7.50c -4.36c

Converged after 31 iterations.

Dipole moment: (-31.639830, -0.098549, 0.025782) |e|*Ang

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

Kinetic:       -322.755999
Potential:      +48.605096
External:        +0.000000
XC:             +98.940575
Entropy (-ST):   -3.610314
Local:           -4.606524
--------------------------
Free energy:   -183.427166
Extrapolated:  -181.622009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51510    1.42530
  0   473     -0.49882    1.35639
  0   474     -0.49141    1.32364
  0   475     -0.46044    1.17891

  1   472     -0.45806    1.16734
  1   473     -0.43777    1.06740
  1   474     -0.43269    1.04206
  1   475     -0.42081    0.98270


Fermi level: -0.42427

No gap

Forces in eV/Ang:
  0 Au   -0.00928   -0.00058   -0.21905
  1 Pd    0.02052    0.06761    0.00320
  2 Pd    0.09579   -0.00370   -0.03194
  3 Pd   -0.02233   -0.01240    0.03430
  4 Au   -0.09267    0.02743    0.00831
  5 Pd    0.02402    0.01077   -0.01558
  6 Pd    0.05431    0.09381    0.00150
  7 Pd    0.02882    0.04395   -0.18416
  8 Pd    0.13105    0.03796    0.00697
  9 Pd    0.02570    0.05427    0.10041
 10 Pd   -0.12602    0.02654   -0.01598
 11 Pd   -0.09739    0.06495    0.14160
 12 Au    0.02287   -0.00788    0.13629
 13 Pd   -0.08612   -0.04270    0.00994
 14 Pd    0.03516    0.08313   -0.10479
 15 Pd   -0.00353    0.00561    0.09148
 16 Pd   -0.02812   -0.03669    0.04877
 17 Pd   -0.01926    0.01437    0.01831
 18 Pd    0.04874   -0.06399    0.00317
 19 Pd    0.06658   -0.01369   -0.08898
 20 Pd   -0.04141   -0.01137   -0.01349
 21 Pd   -0.04809   -0.00296   -0.14947
 22 Pd   -0.05489   -0.08547    0.04728
 23 Pd    0.01247   -0.12459    0.13599
 24 Au    0.11788   -0.13014    0.18844
 25 Au   -0.08854    0.08974    0.17531
 26 Pd   -0.04591    0.01086    0.01913
 27 Pd    0.07885   -0.02400   -0.05519
 28 Pd    0.02270    0.01304   -0.07865
 29 Au   -0.02464   -0.04545    0.14671
 30 Au   -0.00958    0.00432    0.08911
 31 Pd   -0.09446   -0.02630    0.03339
 32 Pd   -0.02302    0.03821    0.00249
 33 Au    0.00776   -0.03141   -0.21036
 34 Pd    0.02465    0.03198   -0.02702
 35 Pd    0.05658    0.04184   -0.05333
 36 Au    0.02249   -0.09213   -0.14554
 37 Pd   -0.01458    0.05051   -0.00563
 38 Pd   -0.05967   -0.09208   -0.08922
 39 Au    0.09569    0.05616    0.09198
 40 Pd    0.01194   -0.09507    0.06300
 41 Au   -0.10864    0.10291    0.13861
 42 Pd    0.09741    0.11204   -0.06248
 43 Pd   -0.01300    0.04501   -0.13181
 44 Pd    0.07397    0.08947    0.02334
 45 Pd    0.03445    0.02266   -0.07007
 46 Au   -0.00215   -0.00694    0.23318
 47 Pd    0.00505    0.05028    0.00162
 48 Pd    0.03173   -0.02225    0.04766
 49 Pd    0.02296    0.04583    0.00633
 50 Pd   -0.05160   -0.06981    0.08905
 51 Pd   -0.04875    0.01104   -0.05389
 52 Pd    0.00854    0.01626    0.01940
 53 Pd    0.00167   -0.07563   -0.04486
 54 Pd    0.09898    0.07233   -0.14450
 55 Pd    0.09913    0.00247   -0.05795
 56 Pd   -0.00269   -0.09119   -0.02289
 57 Pd   -0.05845   -0.09643   -0.00939
 58 Pd   -0.06801    0.00425   -0.01730
 59 Pd    0.00032   -0.02684    0.02278
 60 Pd   -0.11879   -0.03880   -0.05121
 61 Pd   -0.03464   -0.05375   -0.00373
 62 Pd    0.03006   -0.01350   -0.09636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.738980   -0.006987    9.902848    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133616    2.481854   10.008487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566557   -0.000266   10.004264    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946463    2.450449   10.000924    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.365094    3.281608   12.319916    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952451    0.804193   12.319392    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526912    3.287625   12.314374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.170026    0.837537   12.282648    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.586160    1.675724   14.615076    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967120    4.113460   14.680585    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346694    1.642492   14.646238    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.743953    4.104285   14.664654    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.202692    4.905351   17.023034    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.756793    2.442872   16.942894    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964671    2.474189   16.909042    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.536384    4.918321   10.020950    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953796    7.336955   10.009905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372885    4.926912    9.998281    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.809956    7.351388   10.010231    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.233412    8.192573   12.281755    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791522    5.741644   12.307462    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376296    8.154142   12.298590    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.942796    5.741275   12.333192    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.331292    6.502316   14.653344    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.789437    9.002794   14.604996    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.225495    6.540995   14.608969    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.676526    9.025637   14.606244    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.397529   -0.003824   16.933097    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.675934    7.376949   16.955297    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.566141    0.027959   17.044524    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.753824    7.348195   17.037405    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.351127   -0.008714   10.009982    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.792191    2.470982    9.994059    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.827375   -0.011114    9.901913    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286873    2.498410    9.986938    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.722645    3.314954   12.298065    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.284087    0.815674   12.307076    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.221700    3.311436   12.298605    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.755773    0.792648   12.312237    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.164448    1.639776   14.642673    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.653481    4.109117   14.600383    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.732824    1.671930   14.646833    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.149849    4.128491   14.617103    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529202    4.918971   16.904458    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.148870    2.492768   16.963107    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.733549    4.929600   16.941124    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.292531    2.455943   17.069843    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.219783    4.923065   10.011435    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639143    7.369433   10.019078    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706117    4.920042   10.012097    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.106730    7.350570   10.019851    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.519840    8.156893   12.336074    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121061    5.734160   12.326781    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051906    8.182705   12.318145    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.654775    5.737126   12.286824    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.088127    6.556009   14.615500    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.458908    8.980206   14.624659    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541369    6.538855   14.630700    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.927217    8.958761   14.639875    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.681333   -0.013315   16.982867    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.928116    7.370171   16.920449    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.853528   -0.031621   16.955499    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124550    7.368323   16.921638    ( 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 16:55:29  -185.154696  -1.95
iter:   2 16:58:44  -182.989138  -2.07  -2.08
iter:   3 17:02:03  -183.338940  -2.74  -2.33
iter:   4 17:05:23  -181.950039  -3.12  -2.20
iter:   5 17:08:40  -181.738169  -3.87  -2.55
iter:   6 17:11:59  -181.711167c -3.88  -2.88
iter:   7 17:15:26  -181.695420c -4.39  -2.95
iter:   8 17:18:48  -181.687611c -4.28  -3.09
iter:   9 17:22:09  -181.686490c -4.67  -3.24
iter:  10 17:25:30  -181.689517c -5.13  -3.34
iter:  11 17:28:52  -181.686828c -5.32  -3.26
iter:  12 17:32:16  -181.683982c -5.43  -3.40
iter:  13 17:35:39  -181.684089c -5.42  -3.53
iter:  14 17:39:01  -181.683719c -5.74  -3.63
iter:  15 17:42:25  -181.683737c -6.16  -3.72
iter:  16 17:45:48  -181.683783c -6.18  -3.77
iter:  17 17:49:09  -181.684795c -6.08  -3.71
iter:  18 17:52:20  -181.683446c -6.19  -3.71
iter:  19 17:55:38  -181.683509c -6.34  -3.95
iter:  20 17:58:59  -181.683400c -6.62  -4.05c
iter:  21 18:02:18  -181.683401c -6.74  -4.11c
iter:  22 18:05:40  -181.683269c -6.67  -4.17c
iter:  23 18:09:03  -181.683539c -6.90  -4.14c
iter:  24 18:12:28  -181.683314c -7.16  -4.17c
iter:  25 18:15:53  -181.683350c -7.48c -4.32c

Converged after 25 iterations.

Dipole moment: (-32.568138, 0.614189, 0.022890) |e|*Ang

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

Kinetic:       -325.572220
Potential:      +50.899704
External:        +0.000000
XC:             +99.456360
Entropy (-ST):   -3.609161
Local:           -4.662613
--------------------------
Free energy:   -183.487931
Extrapolated:  -181.683350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51655    1.41749
  0   473     -0.49979    1.34596
  0   474     -0.49215    1.31191
  0   475     -0.46435    1.18159

  1   472     -0.46013    1.16113
  1   473     -0.44190    1.07126
  1   474     -0.43768    1.05024
  1   475     -0.42578    0.99077


Fermi level: -0.42762

No gap

Forces in eV/Ang:
  0 Au   -0.01549    0.00232   -0.13285
  1 Pd    0.00153    0.02564   -0.04930
  2 Pd    0.01316   -0.00987   -0.08679
  3 Pd   -0.00199    0.01115    0.00426
  4 Au    0.01929   -0.00694    0.03775
  5 Pd    0.01211    0.02135    0.00187
  6 Pd    0.04816    0.02984    0.03676
  7 Pd   -0.07579   -0.01967    0.01959
  8 Pd   -0.11476   -0.05183   -0.00342
  9 Pd    0.03642    0.02313    0.01518
 10 Pd    0.07713   -0.00735   -0.08526
 11 Pd    0.02888    0.01303    0.10591
 12 Au    0.04203   -0.01040    0.05420
 13 Pd   -0.01240   -0.01558    0.03329
 14 Pd    0.01379    0.03205    0.02428
 15 Pd    0.00617    0.00246    0.02326
 16 Pd   -0.03013    0.01262    0.01323
 17 Pd   -0.02217   -0.01292    0.00462
 18 Pd    0.02125   -0.00707   -0.04482
 19 Pd   -0.02974   -0.01321    0.05191
 20 Pd   -0.00422   -0.00518    0.08329
 21 Pd    0.01110    0.05354   -0.01753
 22 Pd   -0.00470   -0.02760    0.06192
 23 Pd    0.03933    0.03505    0.08749
 24 Au   -0.02455    0.06881    0.03647
 25 Au    0.02523   -0.04792    0.06919
 26 Pd   -0.07706   -0.02390    0.03630
 27 Pd    0.01214   -0.01942   -0.02729
 28 Pd   -0.01319    0.00258   -0.07359
 29 Au   -0.01323   -0.01369    0.05802
 30 Au    0.00238    0.00410    0.06485
 31 Pd   -0.00783   -0.01873   -0.02201
 32 Pd   -0.01313    0.00717    0.02645
 33 Au    0.01202   -0.00805   -0.10452
 34 Pd    0.01029   -0.02391   -0.01427
 35 Pd   -0.00095   -0.05764    0.03053
 36 Au    0.00845   -0.01565   -0.07521
 37 Pd   -0.03021   -0.03365    0.06279
 38 Pd    0.06026   -0.00116   -0.03256
 39 Au    0.03851    0.01615   -0.01858
 40 Pd   -0.05656    0.02253    0.07970
 41 Au    0.02143   -0.06747    0.01374
 42 Pd    0.00194   -0.04876   -0.06369
 43 Pd    0.00529    0.03758    0.01551
 44 Pd    0.04585    0.03263   -0.00566
 45 Pd   -0.02676   -0.00311   -0.05693
 46 Au   -0.01680   -0.01029    0.13676
 47 Pd   -0.00114    0.01748   -0.03988
 48 Pd    0.02077   -0.00793   -0.07301
 49 Pd    0.02476    0.01867   -0.07524
 50 Pd   -0.01162   -0.01436    0.01390
 51 Pd    0.00051    0.05637   -0.08218
 52 Pd    0.02229    0.01076   -0.00942
 53 Pd   -0.00754   -0.02009    0.00080
 54 Pd   -0.02020    0.02368    0.07496
 55 Pd   -0.09079   -0.02972   -0.05327
 56 Pd    0.01321    0.04783   -0.06349
 57 Pd    0.01989    0.00833   -0.07779
 58 Pd    0.05456    0.05414   -0.07541
 59 Pd    0.01276   -0.00435   -0.02265
 60 Pd   -0.04595   -0.03103    0.00760
 61 Pd   -0.00299    0.01510    0.00448
 62 Pd   -0.00181   -0.01301   -0.00968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.739077   -0.007134    9.877147    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135001    2.487767   10.003547    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571908   -0.001473    9.994034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945007    2.450995   10.002305    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364249    3.281805   12.324503    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954058    0.806006   12.319356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532912    3.293911   12.318370    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.165040    0.837470   12.278329    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.579230    1.672991   14.613829    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972298    4.118388   14.687404    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.350434    1.642572   14.637042    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.741827    4.107841   14.681719    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.207265    4.903470   17.036529    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.751065    2.439260   16.946426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.967426    2.480773   16.906817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.536792    4.918935   10.026993    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949470    7.335479   10.013148    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.369685    4.926512    9.999156    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.814314    7.347845   10.005887    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.232796    8.190834   12.283359    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789764    5.741218   12.315883    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376277    8.157959   12.291890    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940022    5.736483   12.342187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.333410    6.500282   14.667584    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.789266    9.006794   14.612153    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.226696    6.537220   14.619667    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.669195    9.024099   14.609232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401976   -0.006801   16.927707    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.677397    7.377832   16.945405    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.565526    0.026865   17.059907    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.751485    7.347421   17.051715    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.346435   -0.011944   10.008919    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789935    2.473495    9.996736    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.826817   -0.013416    9.879535    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288823    2.498839    9.983944    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.725089    3.311725   12.299088    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.285622    0.811442   12.294521    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218353    3.310900   12.304442    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.758745    0.788743   12.306128    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.168304    1.643060   14.643399    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.648586    4.110014   14.608974    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.734214    1.668859   14.652556    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.154104    4.127689   14.607521    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528876    4.924517   16.900326    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.157380    2.500615   16.963763    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.733176    4.930650   16.932509    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.291110    2.454544   17.097573    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220057    4.926732   10.007671    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642557    7.367845   10.013197    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709665    4.923562   10.004547    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103349    7.346025   10.024730    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.517566    8.161529   12.326650    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123759    5.735781   12.326771    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051080    8.178103   12.317190    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.656174    5.741750   12.289897    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.082479    6.552927   14.607103    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459628    8.981576   14.616508    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542217    6.536589   14.621631    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.929849    8.962013   14.631387    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.681591   -0.015214   16.982721    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.918330    7.365638   16.918338    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851704   -0.033047   16.956185    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125295    7.366324   16.916543    ( 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 18:20:38  -182.029349  -2.71
iter:   2 18:24:00  -182.346769  -2.99  -2.57
iter:   3 18:27:20  -182.162119c -3.24  -2.43
iter:   4 18:30:41  -181.728026  -3.90  -2.46
iter:   5 18:33:58  -181.718157c -4.73  -3.13
iter:   6 18:37:17  -181.714717c -4.87  -3.27
iter:   7 18:40:38  -181.713206c -5.05  -3.39
iter:   8 18:43:58  -181.712449c -5.20  -3.53
iter:   9 18:47:17  -181.712535c -5.79  -3.66
iter:  10 18:50:37  -181.713196c -5.76  -3.67
iter:  11 18:53:59  -181.711602c -5.89  -3.72
iter:  12 18:57:21  -181.711808c -6.11  -3.89
iter:  13 19:00:41  -181.711479c -6.51  -4.06c
iter:  14 19:04:06  -181.711430c -6.69  -4.12c
iter:  15 19:07:32  -181.711311c -6.73  -4.22c
iter:  16 19:10:57  -181.711411c -6.82  -4.25c
iter:  17 19:14:22  -181.711174c -7.12  -4.27c
iter:  18 19:17:46  -181.711248c -7.39  -4.49c
iter:  19 19:21:15  -181.711224c -7.61c -4.54c

Converged after 19 iterations.

Dipole moment: (-31.573768, 1.411027, 0.022227) |e|*Ang

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

Kinetic:       -328.266687
Potential:      +53.093649
External:        +0.000000
XC:             +99.971151
Entropy (-ST):   -3.600208
Local:           -4.709233
--------------------------
Free energy:   -183.511328
Extrapolated:  -181.711224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51802    1.41262
  0   473     -0.50132    1.34100
  0   474     -0.49417    1.30906
  0   475     -0.46679    1.18059

  1   472     -0.46096    1.15225
  1   473     -0.44465    1.07179
  1   474     -0.44072    1.05218
  1   475     -0.42804    0.98885


Fermi level: -0.43027

No gap

Forces in eV/Ang:
  0 Au    0.00653   -0.00167   -0.06693
  1 Pd   -0.00570   -0.01693   -0.02494
  2 Pd   -0.04509   -0.00366   -0.03494
  3 Pd    0.00717    0.00905    0.00239
  4 Au    0.06082    0.00184    0.02719
  5 Pd   -0.02450   -0.00732   -0.00321
  6 Pd    0.00844   -0.05273    0.01176
  7 Pd   -0.05195   -0.03317   -0.00401
  8 Pd   -0.05856   -0.04917    0.01814
  9 Pd    0.01902   -0.03736   -0.00076
 10 Pd    0.05732   -0.02435   -0.03007
 11 Pd    0.05875   -0.02069    0.06339
 12 Au    0.02773   -0.00737    0.05049
 13 Pd    0.03041   -0.00883    0.02368
 14 Pd    0.00578   -0.02540    0.02057
 15 Pd    0.01175    0.00087   -0.01468
 16 Pd    0.00106    0.02202   -0.00156
 17 Pd   -0.00463   -0.00570    0.02621
 18 Pd   -0.01119    0.01840   -0.01795
 19 Pd   -0.05445    0.00665    0.04994
 20 Pd    0.00504    0.00267    0.06545
 21 Pd    0.03792    0.03060    0.01350
 22 Pd    0.06420    0.04542    0.02538
 23 Pd    0.05660    0.11093    0.03325
 24 Au   -0.01922    0.00017   -0.00141
 25 Au   -0.03320   -0.01420    0.02684
 26 Pd   -0.04783    0.00980    0.01217
 27 Pd   -0.02876   -0.00126   -0.02866
 28 Pd   -0.02311   -0.00075   -0.01859
 29 Au    0.00438    0.01459    0.01783
 30 Au    0.00926    0.00383    0.03429
 31 Pd    0.04145    0.00017   -0.02598
 32 Pd    0.00909   -0.01162    0.02668
 33 Au   -0.00234    0.01230   -0.06204
 34 Pd   -0.00748   -0.01814    0.00146
 35 Pd   -0.04520   -0.04154    0.02599
 36 Au    0.00111    0.02346   -0.04999
 37 Pd    0.00231   -0.02340    0.03760
 38 Pd    0.07926    0.03016   -0.03741
 39 Au    0.05176    0.00172   -0.00496
 40 Pd   -0.02780   -0.03359    0.05394
 41 Au   -0.04430   -0.01257    0.00773
 42 Pd   -0.04782   -0.07066   -0.00829
 43 Pd   -0.00208    0.01914    0.03755
 44 Pd   -0.00418   -0.00657   -0.01337
 45 Pd   -0.02869   -0.02367   -0.03540
 46 Au    0.00645   -0.02401    0.04683
 47 Pd    0.00254   -0.01699    0.00764
 48 Pd   -0.00632   -0.00488   -0.06134
 49 Pd   -0.00685   -0.01791   -0.03510
 50 Pd    0.01378    0.02446   -0.03603
 51 Pd    0.03516    0.05057   -0.05536
 52 Pd   -0.01435   -0.01129   -0.02971
 53 Pd   -0.03141    0.03681    0.00785
 54 Pd   -0.05773   -0.05312    0.04983
 55 Pd   -0.04709   -0.01046   -0.01535
 56 Pd    0.01491    0.04598   -0.03549
 57 Pd    0.00699    0.07856   -0.04733
 58 Pd    0.04206    0.03869   -0.04780
 59 Pd   -0.00243    0.00865   -0.01278
 60 Pd    0.00699    0.01556    0.00908
 61 Pd    0.02059    0.03031   -0.02009
 62 Pd   -0.02419   -0.00028   -0.02155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.740451   -0.007565    9.848554    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135382    2.489808    9.997304    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.569899   -0.002735    9.982832    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944785    2.452361   10.003949    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.371294    3.282675   12.331223    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951555    0.805862   12.318651    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538089    3.291028   12.322284    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.155668    0.833396   12.272106    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569350    1.665243   14.615723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978456    4.116548   14.693154    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358685    1.639440   14.627484    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747264    4.107790   14.703032    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214079    4.901103   17.054449    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.750659    2.435133   16.951931    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.970405    2.482048   16.906524    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538669    4.919532   10.029760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.946788    7.336937   10.015554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366904    4.925825   10.003804    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.815938    7.347415   10.001034    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225594    8.190692   12.289859    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788868    5.741315   12.329898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381180    8.164062   12.287737    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.947059    5.739458   12.351800    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.342593    6.513167   14.682624    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.788022    9.006892   14.618335    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.221168    6.534268   14.631841    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.657940    9.025099   14.612599    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401570   -0.009022   16.919422    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.675649    7.378463   16.936119    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.565819    0.028126   17.074417    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.750890    7.347321   17.067124    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.348286   -0.014190   10.005106    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789665    2.473890   10.002135    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.825785   -0.013456    9.853594    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289186    2.497398    9.981950    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.720801    3.304921   12.302458    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.286973    0.811192   12.277880    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216750    3.308353   12.312897    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.770747    0.789366   12.295795    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.178926    1.645980   14.644584    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642225    4.104202   14.622216    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.727088    1.667343   14.659117    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.151145    4.118852   14.599907    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528047    4.931131   16.901061    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.162877    2.505733   16.962648    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.729633    4.928228   16.921347    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.291390    2.450072   17.124776    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220729    4.927063   10.006948    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644024    7.365877   10.001827    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710968    4.923567    9.995467    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.102592    7.345856   10.023624    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.520572    8.171311   12.312696    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123210    5.735226   12.322758    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045958    8.179833   12.317173    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.650106    5.737474   12.296393    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.074377    6.549771   14.599124    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462043    8.987389   14.606314    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542845    6.545431   14.609456    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.936099    8.968936   14.619459    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.681094   -0.015540   16.981513    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.911839    7.364883   16.917364    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.853110   -0.030537   16.953564    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122593    7.364940   16.908697    ( 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 19:26:00  -182.093764  -2.54
iter:   2 19:29:14  -183.249695  -2.83  -2.51
iter:   3 19:32:25  -181.953191  -3.15  -2.25
iter:   4 19:35:40  -181.753385  -3.99  -2.64
iter:   5 19:38:58  -181.745005c -4.53  -3.09
iter:   6 19:42:12  -181.740002c -4.79  -3.19
iter:   7 19:45:25  -181.737923c -4.73  -3.30
iter:   8 19:48:35  -181.737323c -5.22  -3.47
iter:   9 19:51:52  -181.736750c -5.46  -3.55
iter:  10 19:55:08  -181.738422c -5.51  -3.71
iter:  11 19:58:24  -181.736351c -5.72  -3.63
iter:  12 20:01:38  -181.736122c -6.18  -3.76
iter:  13 20:04:49  -181.735938c -6.48  -3.94
iter:  14 20:08:04  -181.735800c -6.55  -4.02c
iter:  15 20:11:19  -181.735633c -6.55  -4.09c
iter:  16 20:14:34  -181.735710c -6.73  -4.23c
iter:  17 20:17:47  -181.735486c -7.03  -4.24c
iter:  18 20:20:56  -181.735609c -7.26  -4.29c
iter:  19 20:24:07  -181.735547c -7.11  -4.41c
iter:  20 20:27:19  -181.735600c -7.38  -4.54c
iter:  21 20:30:33  -181.735606c -7.60c -4.62c

Converged after 21 iterations.

Dipole moment: (-31.224438, 1.748438, 0.021153) |e|*Ang

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

Kinetic:       -330.835662
Potential:      +55.140755
External:        +0.000000
XC:            +100.473309
Entropy (-ST):   -3.589505
Local:           -4.719256
--------------------------
Free energy:   -183.530358
Extrapolated:  -181.735606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51909    1.40928
  0   473     -0.50272    1.33896
  0   474     -0.49654    1.31135
  0   475     -0.46804    1.17761

  1   472     -0.46102    1.14342
  1   473     -0.44560    1.06721
  1   474     -0.44219    1.05020
  1   475     -0.42933    0.98596


Fermi level: -0.43214

No gap

Forces in eV/Ang:
  0 Au   -0.00052   -0.00266   -0.02135
  1 Pd   -0.00643   -0.02490    0.00600
  2 Pd   -0.03094   -0.00593    0.01461
  3 Pd    0.01168   -0.00257    0.01980
  4 Au    0.03340    0.00140    0.02142
  5 Pd   -0.01482   -0.01662   -0.02010
  6 Pd   -0.01225   -0.04878   -0.01096
  7 Pd   -0.01393   -0.01437   -0.00931
  8 Pd    0.00759   -0.02134    0.01592
  9 Pd   -0.00317   -0.00503   -0.00851
 10 Pd    0.01520   -0.01984    0.01614
 11 Pd    0.01772   -0.02031    0.02730
 12 Au    0.00351   -0.00217    0.05251
 13 Pd    0.04229   -0.01350    0.01688
 14 Pd    0.00528   -0.04331   -0.00315
 15 Pd    0.00607   -0.00044    0.00224
 16 Pd    0.02399    0.01599   -0.01385
 17 Pd    0.01413    0.00736    0.05365
 18 Pd   -0.01503    0.01034    0.01777
 19 Pd   -0.00772   -0.00365   -0.01284
 20 Pd    0.01011    0.00440    0.02048
 21 Pd    0.02488    0.00634   -0.00149
 22 Pd    0.04934    0.04928    0.00618
 23 Pd   -0.00363    0.03943   -0.00255
 24 Au   -0.01547    0.01642   -0.00271
 25 Au   -0.00840   -0.01213    0.00653
 26 Pd    0.00643    0.01250   -0.01311
 27 Pd   -0.02836    0.00713   -0.02730
 28 Pd   -0.01866   -0.00184    0.02372
 29 Au   -0.00276    0.01710   -0.00486
 30 Au    0.01322    0.00783    0.03376
 31 Pd    0.02213    0.00528   -0.01179
 32 Pd    0.01460   -0.00848    0.00861
 33 Au    0.00972    0.01683   -0.03564
 34 Pd   -0.00890   -0.00101   -0.01075
 35 Pd   -0.02791    0.00411   -0.00821
 36 Au    0.00684    0.02318   -0.02638
 37 Pd    0.01817    0.00198    0.01244
 38 Pd    0.02660    0.02817   -0.02424
 39 Au   -0.00354   -0.02498    0.00517
 40 Pd   -0.01105   -0.00827    0.02140
 41 Au   -0.02264   -0.01687   -0.01432
 42 Pd   -0.00864    0.00263    0.02276
 43 Pd   -0.00918    0.00438   -0.01939
 44 Pd   -0.02422   -0.02173   -0.00347
 45 Pd   -0.00224   -0.02193   -0.00726
 46 Au    0.01525   -0.01775    0.00684
 47 Pd   -0.00314   -0.02076    0.05263
 48 Pd   -0.02294    0.00070    0.01128
 49 Pd   -0.01852   -0.02552    0.02644
 50 Pd    0.00815    0.02612   -0.04064
 51 Pd    0.01799    0.00481   -0.02970
 52 Pd   -0.01421   -0.01362   -0.02917
 53 Pd   -0.03237    0.03312   -0.01334
 54 Pd   -0.04106   -0.04316   -0.00026
 55 Pd   -0.00112    0.00869   -0.00795
 56 Pd   -0.00111    0.01755   -0.02311
 57 Pd   -0.00569    0.03093   -0.00476
 58 Pd    0.00200    0.01445   -0.01552
 59 Pd    0.00023    0.00238    0.01211
 60 Pd    0.02219    0.04425   -0.00825
 61 Pd    0.01315    0.00965   -0.03581
 62 Pd   -0.02686    0.01351   -0.05521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.740469   -0.008042    9.830872    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134974    2.488656    9.995094    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566835   -0.004249    9.978951    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945938    2.452503   10.007633    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377209    3.283175   12.337242    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949493    0.804184   12.315594    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539680    3.285641   12.322931    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.149718    0.830400   12.267733    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565978    1.659434   14.618149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981083    4.116982   14.695397    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363792    1.635987   14.624514    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.750441    4.106151   14.717366    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.217735    4.899694   17.070135    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.754742    2.431122   16.956772    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.972758    2.478431   16.905310    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540101    4.919794   10.032718    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948134    7.339194   10.015249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367215    4.926533   10.012763    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.815609    7.347624   10.000978    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222686    8.189557   12.290072    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789450    5.741743   12.338715    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385699    8.167807   12.284188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.954729    5.745308   12.357752    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.345221    6.521086   14.690470    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.785852    9.010188   14.622314    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.218775    6.531000   14.639570    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.653520    9.026537   14.612706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398958   -0.009510   16.911929    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.672864    7.378632   16.933947    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.565074    0.030184   17.081723    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.752122    7.348320   17.079628    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.350281   -0.014997   10.002248    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790912    2.473590   10.005490    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.826996   -0.011831    9.835592    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288673    2.496874    9.979049    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.716657    3.302758   12.302394    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.288785    0.812847   12.266033    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217799    3.307775   12.318553    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.778328    0.792178   12.287857    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.182693    1.644316   14.645995    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637554    4.101630   14.631389    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.722198    1.663707   14.660706    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.150640    4.116985   14.598268    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526495    4.935120   16.897166    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.163437    2.506339   16.962086    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.728262    4.924873   16.914897    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.293091    2.446085   17.140623    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220512    4.925449   10.012926    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642259    7.364978    9.998912    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709816    4.921170    9.994633    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.102458    7.348021   10.019285    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523092    8.175976   12.302043    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121951    5.733731   12.317703    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039959    8.183309   12.314871    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.643477    5.732025   12.298655    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070585    6.549277   14.593477    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462749    8.991601   14.598127    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542296    6.550976   14.603094    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.938691    8.973946   14.611745    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.681226   -0.015861   16.982738    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.910262    7.369417   16.915376    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854699   -0.028977   16.948091    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.118476    7.365879   16.897443    ( 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 20:35:22  -181.928568  -2.87
iter:   2 20:38:36  -181.950278  -3.23  -2.68
iter:   3 20:41:52  -182.040538c -3.58  -2.69
iter:   4 20:45:11  -181.749483c -4.14  -2.57
iter:   5 20:48:30  -181.747257c -4.90  -3.29
iter:   6 20:51:45  -181.745501c -5.09  -3.38
iter:   7 20:54:59  -181.744339c -5.18  -3.49
iter:   8 20:58:12  -181.744251c -5.54  -3.63
iter:   9 21:01:25  -181.745766c -5.79  -3.72
iter:  10 21:04:39  -181.744215c -5.80  -3.63
iter:  11 21:08:09  -181.743893c -5.88  -3.66
iter:  12 21:11:30  -181.743713c -6.29  -3.96
iter:  13 21:14:46  -181.743641c -6.65  -4.05c
iter:  14 21:18:05  -181.743673c -6.90  -4.09c
iter:  15 21:21:27  -181.743922c -6.68  -4.15c
iter:  16 21:24:48  -181.743481c -6.80  -4.09c
iter:  17 21:28:09  -181.743587c -7.02  -4.14c
iter:  18 21:31:26  -181.743549c -7.20  -4.38c
iter:  19 21:34:42  -181.743523c -7.45c -4.47c

Converged after 19 iterations.

Dipole moment: (-30.970094, 1.903852, 0.020800) |e|*Ang

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

Kinetic:       -332.497566
Potential:      +56.533520
External:        +0.000000
XC:            +100.731743
Entropy (-ST):   -3.584948
Local:           -4.718747
--------------------------
Free energy:   -183.535997
Extrapolated:  -181.743523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52070    1.40908
  0   473     -0.50450    1.33950
  0   474     -0.49823    1.31144
  0   475     -0.46884    1.17346

  1   472     -0.46274    1.14371
  1   473     -0.44693    1.06558
  1   474     -0.44336    1.04778
  1   475     -0.43118    0.98693


Fermi level: -0.43380

No gap

Forces in eV/Ang:
  0 Au   -0.00082   -0.00165    0.00924
  1 Pd   -0.00074   -0.01897    0.01591
  2 Pd   -0.01458   -0.00125    0.02874
  3 Pd    0.01505    0.00247    0.01894
  4 Au   -0.00985   -0.00068    0.02089
  5 Pd   -0.00174   -0.00382   -0.00886
  6 Pd   -0.01319   -0.01630    0.00223
  7 Pd    0.01053   -0.00079   -0.00695
  8 Pd    0.03190    0.01887   -0.00370
  9 Pd   -0.01627   -0.00009   -0.01658
 10 Pd   -0.01658    0.00125    0.02153
 11 Pd   -0.00903   -0.01124    0.01552
 12 Au   -0.00589   -0.00184    0.03140
 13 Pd    0.03469   -0.01431    0.01036
 14 Pd   -0.00174   -0.02797   -0.01214
 15 Pd    0.00848   -0.00088    0.00858
 16 Pd    0.02417    0.00216   -0.02287
 17 Pd    0.01524    0.00381    0.03993
 18 Pd   -0.01340   -0.00359    0.01747
 19 Pd    0.00851   -0.00938   -0.00046
 20 Pd    0.01220    0.00882    0.01310
 21 Pd    0.01139    0.00650   -0.00136
 22 Pd    0.00488    0.01688   -0.00564
 23 Pd   -0.01488   -0.00111   -0.01097
 24 Au    0.01669   -0.02342   -0.00886
 25 Au   -0.00913    0.02025   -0.00037
 26 Pd    0.01287   -0.00592   -0.02886
 27 Pd   -0.01408   -0.00058   -0.00347
 28 Pd   -0.00467   -0.00141    0.04031
 29 Au   -0.00290    0.00593   -0.01317
 30 Au    0.01087    0.00611    0.00875
 31 Pd    0.00882    0.00871   -0.00695
 32 Pd    0.00547    0.00299   -0.01018
 33 Au    0.00811    0.00974   -0.00736
 34 Pd   -0.00769    0.00903   -0.02416
 35 Pd    0.00510    0.02242    0.00575
 36 Au   -0.00141    0.00499   -0.01022
 37 Pd    0.01777   -0.00070    0.01011
 38 Pd   -0.00251    0.00650   -0.01378
 39 Au   -0.01679   -0.01094   -0.00551
 40 Pd    0.01072   -0.01234    0.00774
 41 Au   -0.00342    0.03209   -0.02175
 42 Pd    0.00214    0.00955    0.00294
 43 Pd   -0.00446   -0.00129   -0.02339
 44 Pd   -0.02194   -0.01623   -0.00538
 45 Pd    0.01192   -0.00625    0.01739
 46 Au    0.01742   -0.00446   -0.02563
 47 Pd   -0.01256   -0.01290    0.03813
 48 Pd   -0.01878   -0.00600    0.03149
 49 Pd   -0.01300   -0.01045    0.03629
 50 Pd    0.00197    0.01276   -0.02774
 51 Pd   -0.00714   -0.01380   -0.01208
 52 Pd   -0.00490    0.00007   -0.00925
 53 Pd   -0.00220    0.00407   -0.02059
 54 Pd   -0.00351   -0.00546   -0.00040
 55 Pd    0.01503    0.01392   -0.02169
 56 Pd   -0.00802   -0.01185   -0.03195
 57 Pd   -0.00908    0.00676   -0.00353
 58 Pd   -0.02411   -0.01238   -0.01257
 59 Pd   -0.00008   -0.00061    0.02420
 60 Pd    0.01116    0.03713   -0.00633
 61 Pd   -0.00409   -0.01597   -0.02043
 62 Pd   -0.01516    0.01631   -0.03628

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    65.946    65.945   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    327.550   327.550   1.0% |
Hamiltonian:                                35.195     0.148   0.0% |
 Atomic:                                     4.986     3.486   0.0% |
  XC Correction:                             1.500     1.500   0.0% |
 Calculate atomic Hamiltonians:             23.173    23.173   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                 6.784     6.784   0.0% |
LCAO initialization:                       311.565     0.406   0.0% |
 LCAO eigensolver:                          12.523     0.004   0.0% |
  Calculate projections:                     0.221     0.221   0.0% |
  DenseAtomicCorrection:                     0.186     0.186   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           2.538     2.538   0.0% |
  Potential matrix:                          9.452     9.452   0.0% |
  Sum over cells:                            0.103     0.103   0.0% |
 LCAO to grid:                             295.850   295.850   0.9% |
 Set positions (LCAO WFS):                   2.787     0.668   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.527     1.527   0.0% |
  ST tci:                                    0.480     0.480   0.0% |
  mktci:                                     0.107     0.107   0.0% |
PWDescriptor:                                1.025     1.025   0.0% |
Redistribute:                                0.076     0.076   0.0% |
SCF-cycle:                               30523.328   742.563   2.4% ||
 Davidson:                               26806.038  5703.022  18.2% |------|
  Apply H:                                2042.288  2002.011   6.4% |--|
   HMM T:                                   40.277    40.277   0.1% |
  Subspace diag:                          4369.629     0.053   0.0% |
   calc_h_matrix:                         2947.888   827.334   2.6% ||
    Apply H:                              2120.554  2076.679   6.6% |--|
     HMM T:                                 43.875    43.875   0.1% |
   diagonalize:                             72.473    72.473   0.2% |
   rotate_psi:                            1349.215  1349.215   4.3% |-|
  calc. matrices:                         9427.928  5366.692  17.1% |------|
   Apply H:                               4061.236  3980.595  12.7% |----|
    HMM T:                                  80.641    80.641   0.3% |
  diagonalize:                            2552.064  2552.064   8.1% |--|
  rotate_psi:                             2711.106  2711.106   8.6% |--|
 Density:                                 1857.832     0.012   0.0% |
  Atomic density matrices:                   3.882     3.882   0.0% |
  Mix:                                     747.900   747.900   2.4% ||
  Multipole moments:                         0.222     0.222   0.0% |
  Pseudo density:                         1105.818  1105.808   3.5% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                             1019.180     4.639   0.0% |
  Atomic:                                  155.668   109.522   0.3% |
   XC Correction:                           46.146    46.146   0.1% |
  Calculate atomic Hamiltonians:           663.337   663.337   2.1% ||
  Communicate:                               1.762     1.762   0.0% |
  Poisson:                                   2.868     2.868   0.0% |
  XC 3D grid:                              190.906   190.906   0.6% |
 Orthonormalize:                            97.715     0.004   0.0% |
  calc_s_matrix:                            16.637    16.637   0.1% |
  inverse-cholesky:                          1.341     1.341   0.0% |
  projections:                              52.775    52.775   0.2% |
  rotate_psi_s:                             26.959    26.959   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     113.763   113.763   0.4% |
-------------------------------------------------------------------
Total:                                             31378.449 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:35:35 2023
