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

User:   lacmarco@node053.cluster
Date:   Mon Mar 27 17:40:21 2023
Arch:   x86_64
Pid:    2782
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: -13714996.335761

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: 254.39 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au     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 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Pd     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 Pd    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 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Pd     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 Au     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 Pd    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 Au     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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    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 Au     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 Au    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 Pd    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 Au     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 Pd     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 17:47:50  -238.524916
iter:   2 17:50:22  -221.564412  -1.35  -1.21
iter:   3 17:52:57  -207.270348  -1.09  -1.27
iter:   4 17:55:29  -220.595141  -0.78  -1.39
iter:   5 17:58:03  -195.204983  -1.38  -1.51
iter:   6 18:00:34  -188.532892  -2.05  -1.78
iter:   7 18:03:06  -187.105000  -2.44  -1.83
iter:   8 18:05:37  -187.657241  -2.05  -1.89
iter:   9 18:08:08  -185.110587  -2.42  -1.92
iter:  10 18:10:21  -184.801790  -2.91  -2.06
iter:  11 18:12:24  -184.671337c -2.87  -2.13
iter:  12 18:14:26  -184.514453c -3.29  -2.23
iter:  13 18:16:28  -184.442732c -3.14  -2.33
iter:  14 18:18:30  -184.687599c -3.44  -2.47
iter:  15 18:20:32  -184.479235c -3.56  -2.43
iter:  16 18:22:35  -184.368081c -3.90  -2.57
iter:  17 18:24:59  -184.349936c -4.03  -2.74
iter:  18 18:27:57  -184.336906c -4.05  -2.87
iter:  19 18:30:54  -184.328137c -4.58  -3.03
iter:  20 18:33:51  -184.331384c -4.75  -3.13
iter:  21 18:36:37  -184.336561c -4.88  -3.13
iter:  22 18:39:03  -184.322233c -4.83  -3.08
iter:  23 18:41:29  -184.322099c -5.14  -3.36
iter:  24 18:43:56  -184.321552c -5.50  -3.41
iter:  25 18:46:20  -184.321118c -5.78  -3.47
iter:  26 18:48:46  -184.321590c -5.88  -3.50
iter:  27 18:51:11  -184.322693c -5.89  -3.52
iter:  28 18:53:38  -184.321263c -5.89  -3.46
iter:  29 18:56:03  -184.321528c -6.26  -3.59
iter:  30 18:58:28  -184.321685c -6.29  -3.63
iter:  31 19:00:54  -184.321704c -6.39  -3.69
iter:  32 19:03:20  -184.322196c -6.46  -3.78
iter:  33 19:05:46  -184.322340c -6.46  -3.82
iter:  34 19:08:11  -184.321935c -6.65  -3.78
iter:  35 19:10:37  -184.321898c -6.65  -3.97
iter:  36 19:13:04  -184.321722c -6.65  -4.06c
iter:  37 19:15:33  -184.321577c -6.83  -4.16c
iter:  38 19:18:00  -184.321544c -7.22  -4.25c
iter:  39 19:20:28  -184.321496c -7.42c -4.29c

Converged after 39 iterations.

Dipole moment: (-29.008168, -1.144143, 0.001108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -304.910882
Potential:      +34.881733
External:        +0.000000
XC:             +91.952701
Entropy (-ST):   -3.516742
Local:           -4.486676
--------------------------
Free energy:   -186.079867
Extrapolated:  -184.321496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45620    1.47906
  0   478     -0.43571    1.39636
  0   479     -0.42331    1.34286
  0   480     -0.41543    1.30763

  1   477     -0.40019    1.23711
  1   478     -0.38512    1.16486
  1   479     -0.36726    1.07689
  1   480     -0.32361    0.85976


Fermi level: -0.35185

No gap

Forces in eV/Ang:
  0 Pd   -0.12101   -0.00942    0.04175
  1 Pd   -0.13852    0.08341   -0.08476
  2 Au   -0.24037   -0.22913   -0.66109
  3 Au   -0.02245    0.24464   -0.83575
  4 Au    0.28404    0.27909    0.18341
  5 Au    0.04635   -0.16775    0.25374
  6 Pd   -0.20461    0.28386    0.04075
  7 Pd   -0.30941   -0.14286    0.07441
  8 Au    0.04132    0.14784   -0.23335
  9 Pd    0.04961   -0.08041    0.08825
 10 Pd    0.28991   -0.00418    0.25056
 11 Pd   -0.01370   -0.10512    0.09908
 12 Pd   -0.05004    0.04742    0.03260
 13 Pd   -0.02777    0.00158   -0.10897
 14 Pd    0.01892   -0.11250    0.03194
 15 Pd    0.29319    0.17658    0.08324
 16 Pd   -0.07463    0.12125    0.02786
 17 Pd    0.09725   -0.05484   -0.00378
 18 Pd    0.08079    0.20687   -0.05209
 19 Pd   -0.06945   -0.11233    0.09055
 20 Pd   -0.22843   -0.28280    0.17548
 21 Pd    0.12423    0.12321   -0.10408
 22 Pd    0.15516    0.06911   -0.10882
 23 Pd    0.01279   -0.05877   -0.24073
 24 Au    0.26039    0.01191    0.02211
 25 Pd   -0.12710   -0.12437   -0.22022
 26 Pd    0.04915    0.10894   -0.04588
 27 Pd    0.12693   -0.28137    0.09897
 28 Pd    0.13903   -0.02177   -0.07213
 29 Pd    0.05550   -0.09963   -0.06173
 30 Au    0.09091   -0.32176    0.63227
 31 Pd    0.01086   -0.07173    0.04470
 32 Pd    0.26795   -0.06793   -0.24344
 33 Pd    0.23511   -0.05309   -0.09223
 34 Pd    0.01198    0.13349   -0.04197
 35 Pd   -0.08718   -0.05133   -0.02651
 36 Au    0.09862   -0.05285   -0.21224
 37 Pd   -0.01428   -0.02545    0.02973
 38 Pd   -0.07727   -0.05035   -0.08617
 39 Pd    0.30806    0.14597    0.08570
 40 Pd   -0.09175   -0.15513   -0.01529
 41 Au   -0.13180    0.08345    0.18016
 42 Pd   -0.23259   -0.27852   -0.06444
 43 Pd    0.06429    0.18223   -0.03091
 44 Pd    0.03430    0.03364    0.08761
 45 Au   -0.20928    0.23667    0.65650
 46 Pd   -0.00664    0.12633    0.07178
 47 Pd   -0.13026   -0.10246    0.04555
 48 Pd    0.01091    0.02064    0.07905
 49 Pd   -0.01121   -0.17912   -0.08213
 50 Pd   -0.01163    0.06201   -0.04778
 51 Pd   -0.00700   -0.10150   -0.15595
 52 Au    0.20411    0.13297   -0.22371
 53 Pd    0.01823   -0.16286   -0.14535
 54 Au   -0.10474   -0.21745   -0.01440
 55 Pd   -0.17632    0.10377   -0.09029
 56 Pd   -0.08928    0.07089    0.12371
 57 Pd   -0.06389    0.23514    0.26850
 58 Au   -0.22235   -0.14209    0.21469
 59 Pd    0.07432    0.36802    0.09220
 60 Pd   -0.22018   -0.10295    0.00067
 61 Pd    0.01020    0.10843    0.14933
 62 Pd    0.03310    0.03053   -0.10182
 63 Pd   -0.09230    0.04374    0.01438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690170   -0.000942   10.004175    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107184    2.465713    9.991524    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.515763   -0.022913    9.933891    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.956320    2.481836    9.916425    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.405733    3.304405   12.335174    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.963200    0.802349   12.342206    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.519340    3.304882   12.320908    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.090095    0.804838   12.324273    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.543932    1.653032   14.610330    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963526    4.087579   14.642490    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.406321    1.637830   14.658721    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794724    4.085108   14.643573    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209854    4.919486   16.953758    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793317    2.457530   16.939600    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379222    4.903494   16.953691    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.987884    2.475030   16.958821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532337    4.926869   10.002786    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968290    7.366632    9.999622    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385409    4.935431    9.994791    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789149    7.360883   10.009055    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192016    8.162960   12.334381    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808516    5.746189   12.306425    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392845    8.198151   12.305951    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959844    5.727992   12.292760    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.403368    6.554183   14.635877    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783384    8.997927   14.611643    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219773    6.563886   14.629077    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646316    8.982228   14.643562    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391233   -0.002177   16.943285    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639173    7.362153   16.944325    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.548891   -0.032176   17.013725    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797180    7.364943   16.954968    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.404124   -0.006793    9.975656    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819605    2.452063    9.990777    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865941    0.013349    9.995803    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274789    2.452239    9.997349    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712134    3.271211   12.295609    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282079    0.816579   12.319805    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207131    3.271461   12.308216    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.826900    0.833721   12.325402    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205683    1.622735   14.632136    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620442    4.103965   14.651681    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.679013    1.610396   14.627221    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127465    4.113843   14.630574    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543230    4.918108   16.959259    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.100108    2.481039   17.016148    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.701608    4.927377   16.957676    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270482    2.447126   16.955053    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215949    4.916808   10.007905    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632502    7.354204    9.991787    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701109    4.920945    9.995222    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120336    7.361966    9.984405    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.560211    8.204537   12.294462    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122859    5.717582   12.302298    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.041913    8.169495   12.315393    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615990    5.744246   12.307804    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043459    6.560081   14.646036    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464762    9.033878   14.660515    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.517565    6.538783   14.655134    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965997    9.047166   14.642885    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680254   -0.010295   16.950565    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959585    7.382959   16.965430    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868053    0.003053   16.940316    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111806    7.376490   16.951935    ( 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 19:24:38  -192.038816  -1.54
iter:   2 19:27:10  -203.974701  -1.64  -1.92
iter:   3 19:29:28  -187.481487  -2.02  -1.71
iter:   4 19:31:33  -185.454118  -2.78  -2.12
iter:   5 19:33:37  -185.011740  -3.02  -2.33
iter:   6 19:35:42  -184.702860  -3.38  -2.45
iter:   7 19:37:47  -184.638828c -3.50  -2.70
iter:   8 19:39:52  -184.615851c -3.66  -2.83
iter:   9 19:42:15  -184.612396c -4.30  -2.98
iter:  10 19:45:13  -184.607168c -4.82  -3.03
iter:  11 19:48:11  -184.602810c -4.89  -3.10
iter:  12 19:51:08  -184.598789c -4.70  -3.17
iter:  13 19:54:08  -184.602122c -4.96  -3.31
iter:  14 19:56:45  -184.599604c -5.31  -3.32
iter:  15 19:59:15  -184.598167c -5.50  -3.42
iter:  16 20:01:44  -184.599070c -5.49  -3.50
iter:  17 20:04:14  -184.597236c -5.64  -3.53
iter:  18 20:06:43  -184.596565c -5.92  -3.69
iter:  19 20:09:13  -184.596600c -6.22  -3.77
iter:  20 20:11:42  -184.596584c -6.34  -3.81
iter:  21 20:14:10  -184.596486c -6.28  -3.86
iter:  22 20:16:36  -184.596684c -6.20  -3.92
iter:  23 20:18:55  -184.596567c -6.58  -4.00c
iter:  24 20:21:18  -184.596596c -6.92  -4.09c
iter:  25 20:23:44  -184.596664c -7.07  -4.15c
iter:  26 20:26:11  -184.596738c -7.11  -4.17c
iter:  27 20:28:29  -184.596763c -7.30  -4.18c
iter:  28 20:30:51  -184.596858c -7.36  -4.26c
iter:  29 20:33:18  -184.596850c -7.46c -4.30c

Converged after 29 iterations.

Dipole moment: (-25.045748, 2.027398, 0.001957) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -315.637463
Potential:      +43.447504
External:        +0.000000
XC:             +93.813082
Entropy (-ST):   -3.528934
Local:           -4.455505
--------------------------
Free energy:   -186.361317
Extrapolated:  -184.596850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46139    1.47538
  0   478     -0.44538    1.41108
  0   479     -0.42758    1.33456
  0   480     -0.42021    1.30141

  1   477     -0.40682    1.23937
  1   478     -0.39407    1.17845
  1   479     -0.37232    1.07152
  1   480     -0.32988    0.86034


Fermi level: -0.35799

No gap

Forces in eV/Ang:
  0 Pd   -0.10413    0.00177   -0.00250
  1 Pd   -0.02099   -0.00897   -0.07650
  2 Au    0.00928   -0.02638   -0.21118
  3 Au    0.02557    0.00540   -0.23555
  4 Au   -0.10224   -0.06114   -0.12738
  5 Au    0.02162    0.04821   -0.27411
  6 Pd    0.12589   -0.02317   -0.14550
  7 Pd    0.01351   -0.07557   -0.10345
  8 Au   -0.10243   -0.05917    0.28109
  9 Pd    0.05563    0.03613    0.03210
 10 Pd    0.03988   -0.01479    0.05612
 11 Pd    0.07010    0.01127    0.07055
 12 Pd   -0.04776    0.03989    0.05086
 13 Pd    0.05155    0.00833    0.01555
 14 Pd    0.01269   -0.00127    0.04255
 15 Pd    0.02054   -0.00120    0.03817
 16 Pd   -0.03605    0.06556   -0.05715
 17 Pd    0.04946   -0.00240   -0.07276
 18 Pd    0.06331    0.04839   -0.05967
 19 Pd   -0.02528   -0.05667   -0.00351
 20 Pd   -0.04238    0.02977   -0.04535
 21 Pd    0.03217    0.02666    0.01084
 22 Pd   -0.02519   -0.03791   -0.03097
 23 Pd    0.02411    0.06359    0.02084
 24 Au   -0.10862   -0.01886   -0.03259
 25 Pd    0.08083    0.06399    0.07398
 26 Pd    0.02807   -0.01178    0.02919
 27 Pd   -0.05142   -0.02013    0.13743
 28 Pd    0.03017   -0.00815    0.04653
 29 Pd    0.02188   -0.09147    0.03318
 30 Au   -0.02523    0.03686    0.19705
 31 Pd   -0.00353   -0.04932    0.04403
 32 Pd    0.04752    0.01309   -0.02334
 33 Pd    0.03419    0.00563   -0.05467
 34 Pd    0.02391    0.04984   -0.08468
 35 Pd   -0.03229   -0.01459   -0.03733
 36 Au   -0.13875    0.01740    0.05249
 37 Pd   -0.00344    0.04852   -0.02472
 38 Pd    0.12074    0.03093    0.02772
 39 Pd    0.01142    0.00172    0.01684
 40 Pd    0.01599    0.04046   -0.01522
 41 Au    0.01688   -0.04570   -0.03876
 42 Pd    0.00325    0.06914    0.08590
 43 Pd   -0.11949   -0.06290    0.08648
 44 Pd    0.03674    0.00941    0.11541
 45 Au   -0.00316   -0.03123    0.22481
 46 Pd   -0.01309    0.07294    0.06400
 47 Pd   -0.09396   -0.04479    0.01542
 48 Pd    0.01030   -0.01936    0.00668
 49 Pd   -0.03039   -0.05036   -0.06054
 50 Pd   -0.04180    0.03005   -0.06935
 51 Pd    0.00979   -0.03389   -0.09031
 52 Au   -0.00017   -0.05314    0.07666
 53 Pd   -0.02837    0.08181   -0.03342
 54 Au    0.09698   -0.03058   -0.05272
 55 Pd   -0.03430   -0.09540    0.01638
 56 Pd   -0.02510   -0.01309   -0.00905
 57 Pd    0.04297   -0.01878   -0.03476
 58 Au    0.08888    0.14996   -0.05733
 59 Pd   -0.05583   -0.07309   -0.02933
 60 Pd    0.00049   -0.02881    0.02641
 61 Pd    0.00449    0.02785    0.03045
 62 Pd    0.00491    0.01154    0.01680
 63 Pd   -0.04095    0.03825    0.08118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677194   -0.000914   10.004612    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102656    2.466167    9.982060    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512711   -0.029527    9.900608    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958632    2.486503    9.877653    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399743    3.302654   12.324854    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.966249    0.804607   12.317638    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529147    3.307203   12.306293    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.086330    0.794498   12.314643    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.533856    1.649288   14.635974    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970206    4.090030   14.647344    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.415372    1.636206   14.668820    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801865    4.084531   14.652650    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203994    4.924476   16.959652    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798272    2.458433   16.939409    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380873    4.901476   16.958700    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.994957    2.477863   16.964229    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527296    4.935793    9.997244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975120    7.365460    9.991908    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.393420    4.943986    9.987644    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785327    7.353042   10.010204    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.183732    8.161351   12.332553    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813980    5.751057   12.305820    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392797    8.195324   12.300871    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962594    5.733693   12.290916    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.396311    6.552400   14.632820    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789752    9.002571   14.615732    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223548    6.564473   14.631377    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643036    8.975396   14.659670    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396735   -0.003398   16.946969    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642403    7.350866   16.946778    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.547763   -0.033693   17.045039    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796991    7.358555   16.960347    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.413612   -0.006555    9.969123    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.827140    2.451765    9.983483    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868656    0.020827    9.986196    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269933    2.449845    9.992979    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.699198    3.272155   12.297571    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281479    0.821254   12.317704    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218531    3.273869   12.309686    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.833263    0.836348   12.328609    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205826    1.624389   14.630280    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620008    4.100559   14.650625    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.675456    1.612998   14.635172    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115980    4.110283   14.639148    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547668    4.919661   16.972861    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.096269    2.481722   17.050787    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700121    4.937163   16.965608    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258420    2.440699   16.957438    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217215    4.915118   10.009933    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629119    7.345907    9.984045    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696519    4.925143    9.987131    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121248    7.356702    9.972295    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.563614    8.201179   12.298773    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120182    5.723455   12.296349    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050354    8.162635   12.309608    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609429    5.735954   12.308012    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039324    6.559893   14.647158    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468210    9.035844   14.661360    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.523183    6.552168   14.652705    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961373    9.045649   14.641346    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.676615   -0.015050   16.953353    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960228    7.387704   16.971135    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869123    0.004778   16.940375    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105953    7.381245   16.960712    ( 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 20:36:48  -186.720982  -2.24
iter:   2 20:38:59  -188.888798  -2.22  -2.19
iter:   3 20:41:08  -186.532551  -2.53  -2.04
iter:   4 20:43:17  -184.755627  -3.37  -2.19
iter:   5 20:45:27  -184.685695  -3.97  -2.79
iter:   6 20:47:36  -184.675007c -4.19  -2.99
iter:   7 20:49:47  -184.665480c -4.53  -3.06
iter:   8 20:51:56  -184.658288c -4.45  -3.17
iter:   9 20:54:06  -184.657071c -5.07  -3.37
iter:  10 20:56:14  -184.657598c -5.62  -3.45
iter:  11 20:58:23  -184.657425c -5.64  -3.45
iter:  12 21:00:31  -184.655914c -5.73  -3.46
iter:  13 21:02:39  -184.654690c -5.44  -3.65
iter:  14 21:04:48  -184.655237c -6.12  -3.83
iter:  15 21:06:48  -184.654673c -6.37  -3.92
iter:  16 21:08:41  -184.654503c -6.37  -3.95
iter:  17 21:10:35  -184.654497c -6.26  -3.97
iter:  18 21:12:28  -184.654493c -6.63  -4.04c
iter:  19 21:14:22  -184.654348c -6.97  -4.23c
iter:  20 21:16:17  -184.654562c -6.71  -4.39c
iter:  21 21:18:12  -184.654471c -7.43c -4.56c

Converged after 21 iterations.

Dipole moment: (-25.082498, 2.218655, 0.001939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -321.587863
Potential:      +48.288898
External:        +0.000000
XC:             +94.990327
Entropy (-ST):   -3.527749
Local:           -4.581959
--------------------------
Free energy:   -186.418346
Extrapolated:  -184.654471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46525    1.47181
  0   478     -0.45207    1.41899
  0   479     -0.43289    1.33690
  0   480     -0.42543    1.30341

  1   477     -0.41095    1.23634
  1   478     -0.39841    1.17631
  1   479     -0.37634    1.06775
  1   480     -0.33486    0.86135


Fermi level: -0.36277

No gap

Forces in eV/Ang:
  0 Pd   -0.02707    0.00034   -0.03651
  1 Pd    0.00308   -0.01525   -0.02174
  2 Au    0.02600    0.00751   -0.11144
  3 Au    0.01663   -0.01202   -0.13861
  4 Au   -0.02519   -0.05116   -0.08904
  5 Au   -0.05293    0.02055   -0.08637
  6 Pd    0.03684   -0.10012   -0.03840
  7 Pd    0.10903    0.04118   -0.05435
  8 Au    0.00959   -0.03160    0.06885
  9 Pd   -0.03588   -0.00717   -0.01240
 10 Pd   -0.10898   -0.01734   -0.07776
 11 Pd    0.00471    0.03003   -0.03262
 12 Pd    0.00008    0.00230    0.05429
 13 Pd    0.03389    0.00993    0.07236
 14 Pd   -0.00119    0.02967    0.04621
 15 Pd   -0.03348   -0.03316    0.04634
 16 Pd    0.00729    0.01267   -0.05300
 17 Pd   -0.01548    0.01632   -0.06381
 18 Pd    0.01200   -0.03411   -0.04092
 19 Pd    0.00933    0.00774   -0.04839
 20 Pd    0.09781    0.10903   -0.06909
 21 Pd   -0.02927   -0.06949    0.06069
 22 Pd   -0.04753   -0.01493    0.02387
 23 Pd    0.00974    0.00663    0.01475
 24 Au   -0.01590    0.01519    0.01053
 25 Pd    0.03217    0.03445    0.10756
 26 Pd   -0.03207   -0.02430    0.02929
 27 Pd   -0.03249    0.10887   -0.00419
 28 Pd   -0.01886   -0.00094    0.06751
 29 Pd   -0.01793   -0.01940    0.07624
 30 Au   -0.01187    0.03255    0.13061
 31 Pd   -0.01485   -0.01137    0.01615
 32 Pd   -0.00808    0.01029   -0.00103
 33 Pd   -0.03335    0.02296   -0.01770
 34 Pd   -0.00768   -0.03236   -0.03731
 35 Pd    0.01165    0.01857   -0.05522
 36 Au    0.07148    0.00386    0.00554
 37 Pd    0.00194   -0.00369    0.00216
 38 Pd   -0.04286    0.01641    0.01863
 39 Pd   -0.05394   -0.01582   -0.02463
 40 Pd    0.03813    0.03355   -0.01516
 41 Au    0.02155   -0.00796    0.06042
 42 Pd    0.06264    0.05092    0.08239
 43 Pd    0.01080   -0.03721    0.06174
 44 Pd    0.00905    0.01947    0.02847
 45 Au   -0.00897   -0.01994    0.13989
 46 Pd   -0.00806   -0.01530    0.04837
 47 Pd   -0.01625    0.01427    0.02773
 48 Pd    0.00432   -0.03322   -0.02682
 49 Pd   -0.01392    0.01769   -0.01917
 50 Pd   -0.02700   -0.01599   -0.04433
 51 Pd    0.02277    0.02957   -0.05892
 52 Au   -0.01971    0.00561   -0.04823
 53 Pd   -0.00756   -0.00762    0.02852
 54 Au   -0.02274    0.05472   -0.02116
 55 Pd    0.02814   -0.00451    0.01645
 56 Pd    0.04731   -0.02115   -0.03852
 57 Pd   -0.01005   -0.05036   -0.05817
 58 Au   -0.00944   -0.01358    0.02217
 59 Pd    0.01471   -0.04982   -0.02608
 60 Pd    0.04431   -0.00307    0.02003
 61 Pd   -0.00575   -0.00791    0.01690
 62 Pd   -0.00471   -0.01369    0.04150
 63 Pd    0.01560    0.01100    0.04481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.667380   -0.000916   10.000353    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100260    2.464905    9.974667    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513285   -0.032801    9.867899    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961635    2.488451    9.838020    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395638    3.297004   12.310052    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.961031    0.807210   12.297459    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536879    3.297034   12.295293    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096868    0.794474   12.303944    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530994    1.644501   14.654483    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968769    4.089677   14.648375    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.407003    1.633247   14.664683    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805467    4.087512   14.652966    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201174    4.927211   16.969381    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804604    2.460111   16.947983    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.381547    4.903744   16.967003    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.995474    2.475886   16.973032    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525608    4.942009    9.988199    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976662    7.366723    9.980343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398909    4.944537    9.978977    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784459    7.349977   10.005018    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.191367    8.172980   12.323933    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813321    5.744957   12.312742    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387597    8.192601   12.301093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965112    5.736650   12.290561    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392799    6.553659   14.632992    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795870    9.008255   14.630008    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221345    6.562257   14.635862    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.638208    8.984760   14.666678    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397522   -0.004178   16.956812    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641825    7.342896   16.957279    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.546299   -0.032106   17.079193    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795064    7.353901   16.965017    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.418287   -0.005539    9.964696    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.827522    2.454272    9.977498    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868910    0.020695    9.976995    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268811    2.450892    9.983825    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.703418    3.272739   12.297844    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281382    0.822642   12.317257    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217461    3.276716   12.312197    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.830930    0.836329   12.327341    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210241    1.628482   14.627434    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621797    4.098571   14.659040    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.680577    1.618988   14.648818    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112806    4.105062   14.650608    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550955    4.923041   16.982924    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.092190    2.480884   17.087716    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698401    4.940181   16.975691    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.250336    2.439144   16.962312    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218383    4.910237   10.007834    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625800    7.343520    9.977741    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690993    4.925272    9.977644    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124531    7.357623    9.958542    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.563781    8.201259   12.293068    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118164    5.724019   12.296574    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050432    8.165403   12.304301    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609153    5.732427   12.309674    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043090    6.557519   14.643432    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468016    9.031634   14.655863    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.523044    6.555332   14.655812    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961722    9.040811   14.637883    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679417   -0.018119   16.957138    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959826    7.389390   16.976676    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869178    0.003944   16.945127    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104878    7.384977   16.970353    ( 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 21:20:59  -185.887383  -2.43
iter:   2 21:22:53  -185.179183  -2.47  -2.24
iter:   3 21:24:46  -185.406350  -3.29  -2.56
iter:   4 21:26:39  -184.716592  -3.77  -2.36
iter:   5 21:28:33  -184.703520  -4.47  -2.98
iter:   6 21:30:26  -184.694857c -4.36  -3.11
iter:   7 21:32:46  -184.693450c -4.97  -3.30
iter:   8 21:35:14  -184.691435c -5.11  -3.39
iter:   9 21:37:41  -184.692156c -5.71  -3.49
iter:  10 21:40:32  -184.694496c -5.45  -3.53
iter:  11 21:43:30  -184.692379c -5.41  -3.45
iter:  12 21:46:00  -184.690982c -5.78  -3.59
iter:  13 21:48:30  -184.690954c -6.38  -3.91
iter:  14 21:50:59  -184.690479c -6.50  -3.97
iter:  15 21:53:30  -184.690692c -6.37  -4.06c
iter:  16 21:55:59  -184.690322c -6.56  -4.09c
iter:  17 21:58:30  -184.690238c -6.94  -4.17c
iter:  18 22:01:01  -184.690177c -7.13  -4.25c
iter:  19 22:03:36  -184.690210c -7.32  -4.36c
iter:  20 22:06:10  -184.690148c -7.22  -4.46c
iter:  21 22:08:43  -184.690199c -7.43c -4.56c

Converged after 21 iterations.

Dipole moment: (-25.856706, 2.710809, 0.002305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -330.272254
Potential:      +55.537959
External:        +0.000000
XC:             +96.389135
Entropy (-ST):   -3.521282
Local:           -4.584399
--------------------------
Free energy:   -186.450840
Extrapolated:  -184.690199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46866    1.47065
  0   478     -0.45615    1.42051
  0   479     -0.43707    1.33899
  0   480     -0.43034    1.30885

  1   477     -0.41306    1.22877
  1   478     -0.40121    1.17193
  1   479     -0.37934    1.06418
  1   480     -0.33834    0.86021


Fermi level: -0.36648

No gap

Forces in eV/Ang:
  0 Pd    0.02322   -0.00145   -0.02075
  1 Pd    0.01905   -0.00957   -0.02114
  2 Au    0.00618    0.02388   -0.06143
  3 Au   -0.00956   -0.01015   -0.07314
  4 Au   -0.01924   -0.02224   -0.02990
  5 Au   -0.04289    0.02463   -0.02340
  6 Pd   -0.00452   -0.03828   -0.00793
  7 Pd    0.03808    0.02599   -0.00222
  8 Au    0.01782    0.01377   -0.00626
  9 Pd   -0.02975   -0.02485   -0.01850
 10 Pd   -0.04697    0.00916   -0.04442
 11 Pd   -0.05817   -0.01858   -0.01428
 12 Pd    0.00919   -0.01679    0.04191
 13 Pd   -0.01682   -0.00100    0.00871
 14 Pd   -0.00939    0.01012    0.01037
 15 Pd   -0.01871   -0.01483    0.03709
 16 Pd    0.01621   -0.01810   -0.01503
 17 Pd   -0.01845    0.00296   -0.03934
 18 Pd   -0.01461   -0.02934   -0.02191
 19 Pd    0.01210    0.01965   -0.00507
 20 Pd    0.02063    0.02817   -0.02885
 21 Pd   -0.01278   -0.00277    0.00722
 22 Pd    0.04118    0.02184    0.01609
 23 Pd   -0.02017   -0.03537   -0.01853
 24 Au    0.01313    0.01482    0.04062
 25 Pd    0.00445   -0.00287    0.03341
 26 Pd    0.00003    0.02622    0.00688
 27 Pd   -0.00549    0.04640    0.00080
 28 Pd   -0.02018    0.00528    0.02141
 29 Pd   -0.02017    0.03238    0.02712
 30 Au    0.01050   -0.00191    0.07426
 31 Pd   -0.00727    0.01356    0.01795
 32 Pd   -0.01813    0.00776   -0.02897
 33 Pd   -0.02299    0.00159   -0.01924
 34 Pd   -0.01849   -0.02005   -0.01416
 35 Pd    0.01571    0.01284   -0.01044
 36 Au    0.06216   -0.01970    0.00032
 37 Pd    0.03329    0.01432    0.00298
 38 Pd   -0.02104   -0.01503   -0.00287
 39 Pd   -0.03218   -0.00912   -0.03439
 40 Pd   -0.01009   -0.01629    0.01018
 41 Au    0.02114    0.02251    0.04042
 42 Pd    0.05671    0.00118    0.02962
 43 Pd    0.06535   -0.03117    0.05039
 44 Pd   -0.01042   -0.00026    0.00209
 45 Au   -0.00160    0.00623    0.07000
 46 Pd    0.00826   -0.03147    0.03659
 47 Pd    0.02161    0.01446    0.04370
 48 Pd   -0.00557   -0.01124   -0.01285
 49 Pd    0.00573    0.02229   -0.00602
 50 Pd    0.00278   -0.01677   -0.00797
 51 Pd   -0.00156    0.02679   -0.02077
 52 Au   -0.03680    0.00079   -0.06859
 53 Pd    0.02971   -0.03735   -0.00230
 54 Au   -0.03117    0.03342   -0.01451
 55 Pd    0.02293    0.02790    0.00927
 56 Pd    0.00113    0.01096    0.00984
 57 Pd   -0.02389   -0.00024   -0.00624
 58 Au   -0.02377   -0.06167    0.02563
 59 Pd    0.02737    0.01641    0.00331
 60 Pd    0.01913    0.00659    0.02614
 61 Pd   -0.00539   -0.00951    0.00893
 62 Pd   -0.00502   -0.01388   -0.00457
 63 Pd    0.01504   -0.00209    0.00671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.664377   -0.001126    9.996119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101176    2.463218    9.966640    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513534   -0.031994    9.839768    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961710    2.488783    9.804584    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.389790    3.291486   12.298310    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.953923    0.812356   12.281052    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541250    3.288977   12.286739    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.104587    0.795438   12.297775    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529965    1.644127   14.666232    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965776    4.086529   14.647256    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.400083    1.633325   14.659661    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799741    4.085392   14.653500    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200078    4.926878   16.980195    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805289    2.460696   16.951699    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380789    4.905353   16.972376    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.994790    2.473872   16.982705    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526139    4.943595    9.981747    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976265    7.367199    9.968868    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400558    4.942692    9.971137    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784951    7.349834   10.003097    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194300    8.180127   12.316561    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812758    5.744193   12.315643    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392324    8.194310   12.302142    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963563    5.733786   12.287151    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.391719    6.555746   14.638311    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800139    9.010793   14.640337    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221807    6.565755   14.638850    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635040    8.992517   14.673430    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396259   -0.003950   16.963927    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639531    7.342289   16.965090    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.547136   -0.032341   17.109114    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793359    7.352798   16.970611    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.419574   -0.003997    9.957193    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.826292    2.455146    9.970787    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866963    0.019762    9.969464    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269481    2.452451    9.978382    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.710288    3.270200   12.298564    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286228    0.826559   12.316970    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217270    3.275949   12.312911    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.827189    0.835682   12.322685    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210020    1.627675   14.627633    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.625400    4.100423   14.667229    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689629    1.621657   14.659489    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118480    4.097804   14.663979    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.551587    4.924406   16.990018    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.089706    2.481756   17.118737    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698735    4.939080   16.986383    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.247846    2.439049   16.971001    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218235    4.906657   10.005866    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624749    7.343847    9.972811    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688520    4.923971    9.971409    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125491    7.360438    9.948009    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.559209    8.200414   12.282327    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121317    5.720237   12.294591    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.048182    8.169300   12.298925    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610677    5.733243   12.311622    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043150    6.558441   14.644171    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465344    9.030938   14.653564    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.521053    6.550771   14.659850    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964624    9.041436   14.636945    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682088   -0.019353   16.962980    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959080    7.389783   16.981233    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868739    0.002099   16.945816    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105173    7.387089   16.976643    ( 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 22:12:27  -185.738551  -2.53
iter:   2 22:14:47  -185.190675  -2.52  -2.27
iter:   3 22:17:06  -185.439392  -3.28  -2.56
iter:   4 22:19:54  -184.734336  -3.75  -2.35
iter:   5 22:22:41  -184.715861  -4.56  -2.96
iter:   6 22:25:28  -184.706408c -4.45  -3.15
iter:   7 22:28:13  -184.704667c -4.83  -3.33
iter:   8 22:30:59  -184.703469c -5.32  -3.46
iter:   9 22:33:46  -184.703976c -5.87  -3.53
iter:  10 22:36:32  -184.708609c -5.53  -3.53
iter:  11 22:39:20  -184.703372c -5.51  -3.35
iter:  12 22:42:05  -184.703025c -5.85  -3.73
iter:  13 22:44:50  -184.703130c -6.32  -3.87
iter:  14 22:47:36  -184.702954c -6.60  -3.94
iter:  15 22:50:23  -184.702948c -6.29  -4.02c
iter:  16 22:53:10  -184.703165c -6.27  -4.00c
iter:  17 22:55:59  -184.702602c -6.71  -3.89
iter:  18 22:58:46  -184.702541c -7.11  -4.30c
iter:  19 23:01:34  -184.702534c -7.41c -4.38c

Converged after 19 iterations.

Dipole moment: (-25.783955, 3.192623, 0.002332) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.292259
Potential:      +62.294597
External:        +0.000000
XC:             +97.661140
Entropy (-ST):   -3.517378
Local:           -4.607322
--------------------------
Free energy:   -186.461222
Extrapolated:  -184.702534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47345    1.47133
  0   478     -0.46071    1.42036
  0   479     -0.44154    1.33839
  0   480     -0.43545    1.31113

  1   477     -0.41693    1.22525
  1   478     -0.40523    1.16905
  1   479     -0.38297    1.05932
  1   480     -0.34279    0.85944


Fermi level: -0.37109

No gap

Forces in eV/Ang:
  0 Pd    0.04071   -0.00444   -0.00034
  1 Pd    0.01489    0.00112   -0.01105
  2 Au   -0.00706    0.01134   -0.00626
  3 Au   -0.01453   -0.00175   -0.01824
  4 Au    0.01975    0.02186   -0.00164
  5 Au   -0.02350   -0.01408    0.01918
  6 Pd   -0.03187    0.00906    0.00258
  7 Pd    0.00108    0.00193    0.01873
  8 Au    0.02503   -0.00591   -0.02002
  9 Pd   -0.00094   -0.01089   -0.01494
 10 Pd   -0.01149    0.00252   -0.02139
 11 Pd   -0.03067   -0.01146   -0.02225
 12 Pd    0.00528   -0.01906    0.00487
 13 Pd   -0.03441   -0.01248   -0.01967
 14 Pd   -0.01204   -0.01009   -0.00471
 15 Pd   -0.00920    0.00085    0.01647
 16 Pd    0.01160   -0.03123    0.00282
 17 Pd    0.00004   -0.00399   -0.00142
 18 Pd   -0.02283   -0.01101   -0.00080
 19 Pd    0.01010    0.01951    0.01175
 20 Pd    0.00033   -0.00567   -0.00055
 21 Pd   -0.01732    0.00411   -0.00001
 22 Pd    0.00671    0.01294    0.01415
 23 Pd   -0.00182   -0.00438   -0.00831
 24 Au    0.01103   -0.00218   -0.00178
 25 Pd    0.00380   -0.00883   -0.00127
 26 Pd    0.00073    0.01324   -0.00395
 27 Pd    0.00577    0.01843   -0.02190
 28 Pd   -0.00685    0.01014   -0.00785
 29 Pd   -0.00680    0.03680   -0.00509
 30 Au    0.00649   -0.00149    0.00507
 31 Pd    0.00772    0.01951    0.01808
 32 Pd   -0.03126    0.00663   -0.04051
 33 Pd   -0.00787   -0.00628   -0.01544
 34 Pd    0.00062    0.00479   -0.00065
 35 Pd    0.01344    0.00262    0.01647
 36 Au    0.02213    0.01053    0.01585
 37 Pd    0.01070   -0.01789    0.01084
 38 Pd   -0.00798   -0.00878    0.01409
 39 Pd    0.00123   -0.00079   -0.01830
 40 Pd   -0.00505   -0.01306    0.00930
 41 Au   -0.01241    0.00968    0.00077
 42 Pd    0.01168   -0.01235    0.01083
 43 Pd    0.03721   -0.00544    0.01665
 44 Pd   -0.01140   -0.01410    0.00056
 45 Au    0.01383   -0.00346    0.00554
 46 Pd    0.00875   -0.01045    0.01582
 47 Pd    0.02612    0.00225    0.02377
 48 Pd   -0.00511    0.01334    0.00170
 49 Pd    0.00715    0.01169    0.00312
 50 Pd    0.01779   -0.00733    0.02352
 51 Pd   -0.02465   -0.00277   -0.00534
 52 Au    0.02677    0.00018    0.00447
 53 Pd    0.01002   -0.02793    0.00520
 54 Au   -0.03482    0.00291    0.01946
 55 Pd    0.02471    0.01757    0.00687
 56 Pd   -0.00041    0.01872    0.01662
 57 Pd   -0.00953    0.00108   -0.00203
 58 Au   -0.01466   -0.01449   -0.02101
 59 Pd    0.00061    0.01927   -0.02149
 60 Pd    0.00132    0.01759    0.01859
 61 Pd   -0.01163   -0.00523    0.00818
 62 Pd   -0.00549   -0.00369   -0.01665
 63 Pd    0.00370   -0.00810   -0.01320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.668150   -0.001613    9.995574    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102927    2.463043    9.964366    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513068   -0.030576    9.835860    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960279    2.488418    9.798872    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.390639    3.292752   12.296177    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.950655    0.811721   12.280034    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538969    3.288711   12.285481    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105908    0.795595   12.298644    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532125    1.643048   14.666678    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965525    4.085241   14.645563    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.397950    1.633537   14.656773    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796130    4.084094   14.651317    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200389    4.924899   16.982049    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801887    2.459441   16.950160    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379439    4.904542   16.972594    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.993517    2.473568   16.985597    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527376    4.940537    9.981095    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976333    7.366867    9.967197    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398445    4.941295    9.970020    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786064    7.351810   10.004043    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194740    8.180700   12.315352    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810820    5.744508   12.316122    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393258    8.195661   12.303773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963301    5.733337   12.286215    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392111    6.555646   14.638516    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801458    9.010496   14.641838    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221981    6.567386   14.638910    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634992    8.995562   14.672217    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395371   -0.002840   16.964108    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638584    7.345921   16.965585    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.547732   -0.032060   17.113058    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793987    7.354657   16.973297    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.416260   -0.002997    9.952154    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.825215    2.454642    9.968272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866913    0.020247    9.968287    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270963    2.452895    9.979443    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712786    3.271204   12.300770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287886    0.825239   12.317990    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216920    3.275102   12.314718    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.826667    0.835393   12.320196    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209626    1.626507   14.628603    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.624627    4.101394   14.667872    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692092    1.621163   14.662227    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122557    4.096020   14.667583    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550542    4.923039   16.991220    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.091123    2.481112   17.122943    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699665    4.938007   16.989427    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.250146    2.439203   16.974512    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217701    4.907615   10.005785    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625293    7.345118    9.972457    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690018    4.923099    9.973050    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122978    7.360399    9.946079    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.561445    8.200012   12.282195    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122589    5.717298   12.294967    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.044651    8.170127   12.300267    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613553    5.734744   12.312729    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043123    6.560434   14.645873    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464264    9.030657   14.652680    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.519818    6.549466   14.657570    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964701    9.042921   14.634294    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682738   -0.017598   16.965718    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957747    7.389266   16.982589    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868085    0.001519   16.944271    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105531    7.386552   16.976208    ( 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 23:05:35  -184.770215  -3.59
iter:   2 23:08:20  -184.830585  -3.72  -2.91
iter:   3 23:11:06  -184.820764c -3.98  -2.78
iter:   4 23:13:53  -184.708278c -4.59  -2.76
iter:   5 23:16:40  -184.707237c -5.48  -3.55
iter:   6 23:19:27  -184.706082c -5.52  -3.69
iter:   7 23:22:15  -184.705661c -5.79  -3.83
iter:   8 23:25:02  -184.705582c -6.23  -3.94
iter:   9 23:27:49  -184.705691c -6.57  -4.02c
iter:  10 23:30:37  -184.705551c -6.64  -3.93
iter:  11 23:33:24  -184.705522c -6.66  -4.04c
iter:  12 23:36:09  -184.705450c -6.82  -4.24c
iter:  13 23:38:55  -184.705439c -7.28  -4.36c
iter:  14 23:41:39  -184.705458c -7.54c -4.40c

Converged after 14 iterations.

Dipole moment: (-25.709467, 2.950912, 0.002495) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.881263
Potential:      +62.718559
External:        +0.000000
XC:             +97.811284
Entropy (-ST):   -3.516305
Local:           -4.595885
--------------------------
Free energy:   -186.463610
Extrapolated:  -184.705458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47410    1.47214
  0   478     -0.46137    1.42121
  0   479     -0.44163    1.33676
  0   480     -0.43596    1.31142

  1   477     -0.41746    1.22565
  1   478     -0.40538    1.16762
  1   479     -0.38331    1.05877
  1   480     -0.34323    0.85939


Fermi level: -0.37154

No gap

Forces in eV/Ang:
  0 Pd    0.01110   -0.00097    0.00799
  1 Pd   -0.01081   -0.00034    0.00485
  2 Au   -0.00198    0.00414    0.00663
  3 Au    0.00442   -0.00618    0.01105
  4 Au    0.00161   -0.01099   -0.01211
  5 Au    0.01730    0.01342   -0.00268
  6 Pd    0.00389   -0.00000    0.01987
  7 Pd   -0.01993    0.00750    0.02235
  8 Au    0.00640    0.00298   -0.01640
  9 Pd    0.00228    0.00151   -0.00246
 10 Pd    0.01390    0.00295   -0.01189
 11 Pd    0.01538    0.00753    0.00615
 12 Pd   -0.00282   -0.00626   -0.02849
 13 Pd   -0.00569   -0.00040   -0.02312
 14 Pd    0.00524    0.00479   -0.02059
 15 Pd   -0.00276    0.00290   -0.00620
 16 Pd    0.00702    0.00285    0.00228
 17 Pd   -0.00996    0.00219    0.01870
 18 Pd   -0.00427    0.00178    0.00757
 19 Pd    0.00165   -0.00157    0.01172
 20 Pd   -0.01561   -0.02719    0.01035
 21 Pd    0.01612    0.00510   -0.01633
 22 Pd    0.00593   -0.00297   -0.00434
 23 Pd    0.00596    0.00178   -0.01058
 24 Au    0.00491    0.00531    0.02678
 25 Pd   -0.01322   -0.01212   -0.00077
 26 Pd   -0.00440   -0.01158    0.00844
 27 Pd    0.00432   -0.01428   -0.00641
 28 Pd    0.00170    0.00197   -0.01313
 29 Pd   -0.00505    0.00645   -0.01590
 30 Au   -0.00129   -0.00174   -0.00857
 31 Pd    0.00141   -0.00103   -0.00841
 32 Pd   -0.00682   -0.00147    0.00511
 33 Pd    0.00670   -0.00160    0.00801
 34 Pd    0.00123   -0.00255    0.02359
 35 Pd   -0.00088    0.00382    0.03617
 36 Au   -0.01367   -0.01215    0.01073
 37 Pd   -0.00569    0.01031   -0.00913
 38 Pd    0.00653   -0.00033   -0.01047
 39 Pd   -0.00218   -0.00602   -0.02093
 40 Pd    0.00426    0.00646    0.00703
 41 Au   -0.00818    0.00239    0.01480
 42 Pd   -0.01267   -0.00125   -0.00050
 43 Pd   -0.01047    0.00709    0.00297
 44 Pd   -0.00205    0.00448   -0.01327
 45 Au    0.00780   -0.00681   -0.01167
 46 Pd   -0.01024   -0.00168   -0.01452
 47 Pd    0.00696    0.00941   -0.00870
 48 Pd    0.00213    0.00553    0.02216
 49 Pd    0.00436   -0.00396    0.00712
 50 Pd   -0.00348   -0.00158    0.02374
 51 Pd   -0.00271    0.00425    0.03769
 52 Au   -0.01937    0.00156   -0.02591
 53 Pd   -0.00317    0.02824   -0.00069
 54 Au    0.02690    0.00215   -0.01198
 55 Pd   -0.01141   -0.00557   -0.00448
 56 Pd   -0.00440   -0.01067    0.01962
 57 Pd    0.00405    0.00455    0.00079
 58 Au    0.00353   -0.00034    0.01021
 59 Pd    0.00770    0.00115    0.02857
 60 Pd   -0.00777   -0.00112   -0.00569
 61 Pd   -0.00133   -0.00285   -0.02772
 62 Pd    0.00062   -0.00152   -0.01923
 63 Pd    0.00461   -0.00607   -0.02142

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.981    59.980   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    256.277   256.277   1.2% |
Hamiltonian:                                39.137     0.140   0.0% |
 Atomic:                                    11.071     8.642   0.0% |
  XC Correction:                             2.429     2.429   0.0% |
 Calculate atomic Hamiltonians:             21.780    21.780   0.1% |
 Communicate:                                0.048     0.048   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.022     6.022   0.0% |
LCAO initialization:                       260.652     0.521   0.0% |
 LCAO eigensolver:                          10.356     0.006   0.0% |
  Calculate projections:                     0.236     0.236   0.0% |
  DenseAtomicCorrection:                     0.113     0.113   0.0% |
  Distribute overlap matrix:                 0.027     0.027   0.0% |
  Orbital Layouts:                           1.536     1.536   0.0% |
  Potential matrix:                          8.326     8.326   0.0% |
  Sum over cells:                            0.112     0.112   0.0% |
 LCAO to grid:                             246.915   246.915   1.1% |
 Set positions (LCAO WFS):                   2.859     0.570   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.627     1.627   0.0% |
  ST tci:                                    0.532     0.532   0.0% |
  mktci:                                     0.126     0.126   0.0% |
PWDescriptor:                                1.185     1.185   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               21023.608   947.055   4.4% |-|
 Davidson:                               18010.693  3606.106  16.6% |------|
  Apply H:                                1419.161  1390.438   6.4% |--|
   HMM T:                                   28.723    28.723   0.1% |
  Subspace diag:                          2803.329     0.042   0.0% |
   calc_h_matrix:                         1923.744   538.991   2.5% ||
    Apply H:                              1384.752  1355.171   6.2% |-|
     HMM T:                                 29.581    29.581   0.1% |
   diagonalize:                             75.686    75.686   0.3% |
   rotate_psi:                             803.857   803.857   3.7% ||
  calc. matrices:                         6215.012  3387.668  15.6% |-----|
   Apply H:                               2827.344  2769.116  12.7% |----|
    HMM T:                                  58.228    58.228   0.3% |
  diagonalize:                            2363.220  2363.220  10.9% |---|
  rotate_psi:                             1603.865  1603.865   7.4% |--|
 Density:                                 1330.903     0.009   0.0% |
  Atomic density matrices:                   3.381     3.381   0.0% |
  Mix:                                     548.844   548.844   2.5% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          778.509   778.500   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              667.832     2.910   0.0% |
  Atomic:                                   85.947    40.332   0.2% |
   XC Correction:                           45.615    45.615   0.2% |
  Calculate atomic Hamiltonians:           445.600   445.600   2.1% ||
  Communicate:                               0.058     0.058   0.0% |
  Poisson:                                   1.485     1.485   0.0% |
  XC 3D grid:                              131.832   131.832   0.6% |
 Orthonormalize:                            67.124     0.003   0.0% |
  calc_s_matrix:                            11.222    11.222   0.1% |
  inverse-cholesky:                          1.436     1.436   0.0% |
  projections:                              37.518    37.518   0.2% |
  rotate_psi_s:                             16.945    16.945   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      86.684    86.684   0.4% |
-------------------------------------------------------------------
Total:                                             21727.582 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 23:42:28 2023
