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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 14:07:36 2023
Arch:   x86_64
Pid:    33040
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: -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: 251.41 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Pd     Pd               
                 Au     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Au     Pd    APd    APd    Au     Au                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Au    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 14:15:45  -238.757408
iter:   2 14:18:50  -224.067864  -1.31  -1.20
iter:   3 14:21:53  -244.583305  -1.31  -1.26
iter:   4 14:24:58  -208.179800  -1.22  -1.22
iter:   5 14:28:03  -199.131044  -0.74  -1.39
iter:   6 14:31:07  -190.548142  -1.84  -1.73
iter:   7 14:34:13  -187.746800  -2.30  -1.79
iter:   8 14:37:16  -185.909352  -2.19  -1.85
iter:   9 14:40:20  -185.168277  -2.13  -1.95
iter:  10 14:43:23  -185.083911  -2.84  -2.10
iter:  11 14:46:29  -185.602256  -2.93  -2.14
iter:  12 14:49:39  -185.009069  -3.15  -2.16
iter:  13 14:52:51  -184.568203  -2.99  -2.22
iter:  14 14:56:03  -184.463601  -3.30  -2.39
iter:  15 14:59:15  -184.420168c -3.55  -2.52
iter:  16 15:02:25  -184.385728c -3.91  -2.62
iter:  17 15:05:34  -184.505847c -3.63  -2.68
iter:  18 15:08:44  -184.425530c -3.85  -2.59
iter:  19 15:11:57  -184.330445c -4.18  -2.73
iter:  20 15:15:42  -184.325107c -4.47  -3.02
iter:  21 15:18:58  -184.321724c -4.70  -3.09
iter:  22 15:22:17  -184.320981c -4.95  -3.17
iter:  23 15:25:33  -184.319832c -4.79  -3.20
iter:  24 15:28:47  -184.326298c -5.13  -3.21
iter:  25 15:32:01  -184.317006c -5.36  -3.19
iter:  26 15:35:15  -184.317160c -5.82  -3.33
iter:  27 15:38:32  -184.317396c -5.63  -3.37
iter:  28 15:41:49  -184.317804c -5.67  -3.48
iter:  29 15:45:01  -184.317522c -5.90  -3.55
iter:  30 15:48:15  -184.319545c -5.98  -3.61
iter:  31 15:51:27  -184.317386c -6.04  -3.56
iter:  32 15:54:40  -184.317525c -6.30  -3.76
iter:  33 15:57:54  -184.317411c -6.10  -3.83
iter:  34 16:01:12  -184.317310c -6.47  -3.96
iter:  35 16:04:29  -184.317125c -6.87  -4.02c
iter:  36 16:07:47  -184.317642c -6.83  -4.04c
iter:  37 16:11:00  -184.316801c -6.76  -3.98
iter:  38 16:14:13  -184.316721c -6.87  -4.18c
iter:  39 16:17:25  -184.316573c -7.31  -4.30c
iter:  40 16:20:37  -184.316499c -7.75c -4.36c

Converged after 40 iterations.

Dipole moment: (-34.197977, -0.151098, -0.018450) |e|*Ang

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

Kinetic:       -302.051989
Potential:      +31.407871
External:        +0.000000
XC:             +92.563006
Entropy (-ST):   -3.536682
Local:           -4.467045
--------------------------
Free energy:   -186.084840
Extrapolated:  -184.316499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.43635    1.42378
  0   478     -0.43193    1.40547
  0   479     -0.41887    1.34948
  0   480     -0.40570    1.29044

  1   477     -0.38992    1.21666
  1   478     -0.36302    1.08544
  1   479     -0.34679    1.00447
  1   480     -0.32774    0.90947


Fermi level: -0.34589

No gap

Forces in eV/Ang:
  0 Au    0.00538   -0.00963   -0.45758
  1 Pd    0.07189    0.00853   -0.18376
  2 Pd    0.15983   -0.02357    0.04896
  3 Pd    0.07227   -0.06968   -0.04363
  4 Pd    0.16562   -0.09596   -0.25953
  5 Pd    0.09931   -0.17233    0.03702
  6 Au    0.26205   -0.13575   -0.44015
  7 Pd    0.19091   -0.30249    0.03291
  8 Pd    0.18330   -0.40772    0.12386
  9 Au    0.10034    0.08587    0.19664
 10 Pd   -0.12766   -0.37574   -0.24027
 11 Au   -0.01236    0.18986   -0.20720
 12 Pd   -0.07954    0.20622    0.24334
 13 Au   -0.09446    0.00776    0.65765
 14 Pd   -0.06519    0.22142    0.16631
 15 Pd   -0.14349   -0.11495    0.07109
 16 Pd    0.04025    0.10267   -0.05071
 17 Pd   -0.07768   -0.11063    0.07460
 18 Pd    0.01911    0.01568    0.09915
 19 Pd    0.07399   -0.09075    0.07897
 20 Pd    0.00805   -0.00108    0.07614
 21 Pd    0.00366    0.10543   -0.13019
 22 Pd    0.00271   -0.16136    0.18599
 23 Pd    0.08955    0.26550   -0.13293
 24 Pd    0.00165    0.30734   -0.06865
 25 Pd    0.08829   -0.15072   -0.07483
 26 Pd   -0.20540    0.32658   -0.09959
 27 Pd   -0.12095    0.15539   -0.10988
 28 Pd   -0.28700    0.01875   -0.02069
 29 Pd   -0.28504    0.17037    0.09245
 30 Pd    0.04234   -0.02660   -0.11251
 31 Pd    0.00230    0.00814   -0.11109
 32 Pd   -0.00086    0.01722    0.09398
 33 Pd    0.00164   -0.02226    0.09042
 34 Pd   -0.15499   -0.00099    0.07627
 35 Pd   -0.14101    0.05646   -0.06227
 36 Au   -0.24575    0.00755   -0.60795
 37 Pd   -0.28053   -0.14839    0.02702
 38 Pd   -0.18660   -0.08202   -0.29523
 39 Pd   -0.00470   -0.01810    0.03699
 40 Pd   -0.06402   -0.25067   -0.34734
 41 Au   -0.51310   -0.00872   -0.02886
 42 Au    0.00918   -0.57760    0.18477
 43 Au    0.41482    0.01799    0.17507
 44 Pd    0.21902   -0.02822    0.22621
 45 Pd    0.14912   -0.17619    0.20568
 46 Au   -0.10695   -0.15118    1.03678
 47 Pd    0.04311   -0.05476    0.25822
 48 Pd   -0.04124    0.00054    0.09938
 49 Pd    0.00997    0.02731    0.10403
 50 Pd   -0.01759    0.11670   -0.03646
 51 Pd   -0.00329    0.02136    0.10350
 52 Pd    0.00071   -0.00806    0.07663
 53 Pd    0.07146    0.37784   -0.27223
 54 Pd   -0.00429    0.09477   -0.11209
 55 Pd   -0.15829    0.21745   -0.27980
 56 Au   -0.16602    0.53692   -0.44999
 57 Pd   -0.02579    0.16507   -0.41741
 58 Pd    0.30418    0.24209   -0.24447
 59 Pd    0.05314   -0.19271   -0.24765
 60 Pd    0.13581   -0.09370    0.01711
 61 Pd    0.20566   -0.09614   -0.04660
 62 Au    0.17476   -0.01455    0.48344
 63 Au    0.12785    0.07994    0.66739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.702810   -0.000963    9.954242    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128225    2.458225    9.981624    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555783   -0.002357   10.004896    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965792    2.450404    9.995637    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393891    3.266901   12.290880    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968496    0.801891   12.320534    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.566005    3.262921   12.272818    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140127    0.788875   12.320123    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558130    1.597476   14.646051    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.968599    4.104207   14.653329    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364563    1.600674   14.609639    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794858    4.114606   14.612945    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206905    4.935366   16.974831    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786647    2.458149   17.016263    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370811    4.936886   16.967129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944216    2.445878   16.957606    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543825    4.925011    9.994929    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950797    7.361053   10.007460    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379240    4.916312   10.009915    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803493    7.363041   10.007897    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215663    8.191132   12.324446    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796460    5.744412   12.303814    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377601    8.175105   12.335431    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967520    5.760419   12.303539    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377494    6.583726   14.626800    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804923    8.995292   14.626182    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194318    6.585650   14.623706    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621528    9.025903   14.622677    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348630    0.001875   16.948429    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.605119    7.389154   16.959743    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544035   -0.002660   16.939247    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796324    7.372930   16.939389    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377243    0.001722   10.009398    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796257    2.455146   10.009042    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849244   -0.000099   10.007627    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269407    2.463018    9.993773    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.677697    3.277251   12.256038    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.255454    0.804285   12.319535    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196198    3.268294   12.287309    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795623    0.817314   12.320532    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208456    1.613181   14.598931    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.582312    4.094748   14.630779    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.703190    1.580488   14.652142    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.162518    4.097419   14.651172    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.561703    4.911922   16.973119    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135948    2.439753   16.971066    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691577    4.899626   17.054175    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287818    2.451896   16.976320    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210734    4.914798   10.009938    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634620    7.374847   10.010403    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700512    4.926414    9.996354    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120707    7.374252   10.010350    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539872    8.190434   12.324496    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128182    5.771652   12.289609    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051958    8.200717   12.305624    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617793    5.755613   12.288852    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.035785    6.606684   14.588667    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468573    9.026871   14.591924    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.570219    6.577201   14.609218    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963879    8.991093   14.608900    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715853   -0.009370   16.952208    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.979131    7.362502   16.945838    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.882219   -0.001455   16.998841    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133822    7.380110   17.017237    ( 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 16:25:16  -208.602981  -1.18
iter:   2 16:28:25  -262.029501  -1.01  -1.63
iter:   3 16:31:37  -190.546990  -1.66  -1.40
iter:   4 16:34:48  -186.416540  -2.11  -2.02
iter:   5 16:38:00  -185.665373  -2.79  -2.20
iter:   6 16:41:12  -185.465777  -2.82  -2.28
iter:   7 16:44:24  -184.979174  -3.34  -2.30
iter:   8 16:47:38  -184.787721  -3.17  -2.50
iter:   9 16:50:52  -184.764847c -3.81  -2.75
iter:  10 16:54:05  -184.755932c -4.26  -2.85
iter:  11 16:57:17  -184.742254c -4.51  -2.91
iter:  12 17:00:30  -184.737177c -4.33  -3.03
iter:  13 17:03:44  -184.737765c -4.58  -3.18
iter:  14 17:07:00  -184.738764c -5.04  -3.27
iter:  15 17:10:14  -184.735628c -5.22  -3.22
iter:  16 17:13:27  -184.733773c -4.97  -3.41
iter:  17 17:16:40  -184.732893c -5.38  -3.53
iter:  18 17:19:54  -184.732069c -5.53  -3.55
iter:  19 17:23:08  -184.732005c -5.98  -3.76
iter:  20 17:26:21  -184.731697c -6.13  -3.82
iter:  21 17:29:36  -184.732122c -6.21  -3.81
iter:  22 17:32:52  -184.731970c -6.17  -3.91
iter:  23 17:36:03  -184.731809c -6.64  -4.04c
iter:  24 17:39:15  -184.731951c -6.82  -4.12c
iter:  25 17:42:29  -184.731970c -6.91  -4.16c
iter:  26 17:45:45  -184.731832c -6.89  -4.21c
iter:  27 17:48:59  -184.732097c -7.16  -4.19c
iter:  28 17:52:15  -184.732062c -7.27  -4.26c
iter:  29 17:55:27  -184.732027c -7.25  -4.36c
iter:  30 17:58:40  -184.732123c -7.48c -4.39c

Converged after 30 iterations.

Dipole moment: (-30.457109, -0.840431, -0.036572) |e|*Ang

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

Kinetic:       -317.035673
Potential:      +43.757615
External:        +0.000000
XC:             +94.763671
Entropy (-ST):   -3.556554
Local:           -4.439460
--------------------------
Free energy:   -186.510400
Extrapolated:  -184.732123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44237    1.42921
  0   478     -0.43889    1.41494
  0   479     -0.42098    1.33814
  0   480     -0.40975    1.28752

  1   477     -0.39351    1.21140
  1   478     -0.36638    1.07881
  1   479     -0.35528    1.02348
  1   480     -0.33315    0.91306


Fermi level: -0.35058

No gap

Forces in eV/Ang:
  0 Au   -0.01227   -0.02088   -0.15408
  1 Pd    0.03953   -0.04794   -0.17161
  2 Pd    0.07285   -0.01798    0.04045
  3 Pd    0.08411   -0.07437   -0.13357
  4 Pd    0.01382   -0.01298   -0.02783
  5 Pd    0.05449   -0.07372   -0.05434
  6 Au   -0.00141    0.00626    0.03941
  7 Pd   -0.02896   -0.08132   -0.05725
  8 Pd    0.01626   -0.03046   -0.03551
  9 Au    0.15443   -0.04316   -0.06299
 10 Pd    0.05258    0.03523    0.00965
 11 Au   -0.17732   -0.05050    0.08675
 12 Pd   -0.06477    0.08998    0.10306
 13 Au   -0.05066    0.03323    0.15557
 14 Pd    0.04217    0.07445    0.06705
 15 Pd   -0.01734   -0.03978    0.02582
 16 Pd    0.01800    0.05370   -0.08777
 17 Pd   -0.02209    0.02151    0.04244
 18 Pd   -0.00099    0.00110    0.03351
 19 Pd    0.01957    0.01114    0.07195
 20 Pd    0.00691    0.00829   -0.02475
 21 Pd   -0.01484    0.04345   -0.05294
 22 Pd    0.03301    0.05463   -0.11062
 23 Pd    0.06081   -0.01423   -0.01742
 24 Pd    0.03791    0.03580   -0.01589
 25 Pd    0.04723   -0.08904   -0.01556
 26 Pd   -0.04704    0.10130   -0.02898
 27 Pd   -0.05465    0.00645   -0.04051
 28 Pd   -0.05010   -0.02721   -0.08934
 29 Pd   -0.03777    0.01523   -0.02707
 30 Pd   -0.02861   -0.05490   -0.01685
 31 Pd   -0.00869    0.01871   -0.03243
 32 Pd    0.01370    0.01540    0.03678
 33 Pd   -0.01300   -0.05174   -0.04035
 34 Pd   -0.06411   -0.02082    0.04911
 35 Pd   -0.10574   -0.05165   -0.17000
 36 Au    0.06270   -0.02068    0.16681
 37 Pd    0.01989   -0.09837   -0.13070
 38 Pd   -0.08003   -0.01298   -0.11913
 39 Pd   -0.04476   -0.01644   -0.09799
 40 Pd   -0.11351   -0.07170    0.08712
 41 Au    0.26223    0.02757    0.05001
 42 Au    0.03227    0.14489   -0.07260
 43 Au   -0.25268    0.02220   -0.02348
 44 Pd    0.03528    0.04420    0.16698
 45 Pd    0.04733   -0.06106    0.08919
 46 Au   -0.01010    0.03918    0.26817
 47 Pd   -0.01453   -0.01287    0.05369
 48 Pd   -0.02649   -0.00128   -0.00576
 49 Pd    0.00833    0.05317    0.01627
 50 Pd    0.00848    0.11384   -0.13780
 51 Pd   -0.00006    0.06108   -0.01087
 52 Pd    0.00496    0.05623   -0.06697
 53 Pd    0.03236   -0.01742   -0.02441
 54 Pd   -0.02620    0.14249   -0.19129
 55 Pd   -0.08131    0.03531   -0.06904
 56 Au    0.03557   -0.11987    0.20339
 57 Pd    0.06456    0.01426    0.07855
 58 Pd   -0.04349    0.10573    0.03409
 59 Pd   -0.06363   -0.06482    0.02956
 60 Pd    0.08170   -0.12861    0.06079
 61 Pd    0.08209   -0.01140   -0.03448
 62 Au    0.03913   -0.00627    0.12260
 63 Au   -0.03348   -0.03947    0.15299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701576   -0.003340    9.931019    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133514    2.453220    9.960555    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565931   -0.004628   10.009946    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975857    2.441419    9.980701    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397807    3.264099   12.284083    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975788    0.791466   12.315264    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.569710    3.261594   12.270559    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139836    0.775721   12.314480    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562567    1.588217   14.644074    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.986602    4.100852   14.649482    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368311    1.598916   14.607136    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.775700    4.111996   14.619180    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198803    4.948030   16.989441    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.779836    2.461818   17.042589    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374364    4.948111   16.976752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940249    2.439929   16.961415    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546344    4.932269    9.984790    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947290    7.361727   10.013100    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379416    4.916660   10.014960    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806677    7.362898   10.016759    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216521    8.192003   12.322918    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794926    5.750613   12.296233    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381174    8.178577   12.326330    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975346    5.762802   12.299719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381576    6.592080   14.624089    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811277    8.983545   14.623416    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.186262    6.601296   14.619140    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.613899    9.028880   14.616725    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.339045   -0.000761   16.938563    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.596882    7.393291   16.958206    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541596   -0.008926   16.935788    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795428    7.375051   16.934284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378697    0.003623   10.014717    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794890    2.449281   10.006054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.840102   -0.002342   10.014005    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.256015    2.458321    9.974664    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.680791    3.275149   12.264944    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.253455    0.791574   12.305945    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.184888    3.265698   12.270216    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790764    0.815288   12.310590    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.195366    1.601820   14.603144    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.602826    4.097570   14.635707    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706778    1.587494   14.647091    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.141580    4.100059   14.651234    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.568701    4.916237   16.994317    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143207    2.430627   16.983638    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688922    4.901594   17.098131    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286898    2.449712   16.985865    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207293    4.914670   10.010783    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635658    7.380939   10.013675    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701161    4.940315    9.981070    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120652    7.381102   10.010711    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540414    8.196333   12.318457    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132696    5.775348   12.282992    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049091    8.217361   12.283503    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.606763    5.762593   12.277346    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.037148    6.601756   14.603812    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475102    9.030826   14.594188    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.570041    6.592079   14.609269    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957851    8.981320   14.608419    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726594   -0.024512   16.958966    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.990943    7.359867   16.941462    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.888978   -0.002340   17.019075    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.132120    7.377062   17.043430    ( 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 18:03:27  -188.766836  -2.03
iter:   2 18:06:45  -204.992400  -1.72  -2.02
iter:   3 18:10:01  -185.863248  -2.24  -1.72
iter:   4 18:13:17  -184.955344  -2.95  -2.38
iter:   5 18:16:30  -184.852074  -3.60  -2.69
iter:   6 18:19:47  -184.818813c -3.84  -2.84
iter:   7 18:23:05  -184.807262c -4.40  -2.95
iter:   8 18:26:20  -184.797772c -4.33  -3.06
iter:   9 18:29:42  -184.797976c -4.70  -3.21
iter:  10 18:33:01  -184.801343c -5.02  -3.27
iter:  11 18:36:19  -184.794758c -5.29  -3.20
iter:  12 18:39:38  -184.793110c -5.53  -3.39
iter:  13 18:42:58  -184.792479c -5.20  -3.49
iter:  14 18:46:14  -184.791778c -5.78  -3.60
iter:  15 18:49:32  -184.791687c -6.06  -3.66
iter:  16 18:52:50  -184.792004c -6.11  -3.72
iter:  17 18:56:05  -184.791917c -6.06  -3.60
iter:  18 18:59:21  -184.791182c -6.20  -3.77
iter:  19 19:02:37  -184.791031c -6.27  -3.91
iter:  20 19:05:59  -184.790998c -6.39  -3.98
iter:  21 19:09:21  -184.791020c -6.56  -4.08c
iter:  22 19:12:42  -184.790895c -6.77  -4.17c
iter:  23 19:16:04  -184.791087c -6.86  -4.09c
iter:  24 19:19:27  -184.791003c -7.21  -4.26c
iter:  25 19:22:48  -184.791033c -7.33  -4.33c
iter:  26 19:26:09  -184.791130c -7.16  -4.40c
iter:  27 19:29:25  -184.791171c -7.51c -4.46c

Converged after 27 iterations.

Dipole moment: (-32.165676, -0.079374, -0.044576) |e|*Ang

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

Kinetic:       -324.094096
Potential:      +49.699339
External:        +0.000000
XC:             +95.900093
Entropy (-ST):   -3.559663
Local:           -4.516675
--------------------------
Free energy:   -186.571003
Extrapolated:  -184.791171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44695    1.43013
  0   478     -0.44251    1.41187
  0   479     -0.42227    1.32447
  0   480     -0.41431    1.28843

  1   477     -0.39597    1.20231
  1   478     -0.36994    1.07485
  1   479     -0.36013    1.02594
  1   480     -0.33835    0.91723


Fermi level: -0.35494

No gap

Forces in eV/Ang:
  0 Au    0.00100   -0.00056   -0.11258
  1 Pd   -0.00009   -0.00166   -0.05382
  2 Pd    0.01772   -0.00777   -0.00917
  3 Pd    0.02958   -0.01875   -0.08119
  4 Pd   -0.03740   -0.01180   -0.02068
  5 Pd   -0.01543    0.05308   -0.02840
  6 Au   -0.01483   -0.01606    0.00133
  7 Pd   -0.03903    0.01379   -0.07619
  8 Pd   -0.03294    0.08928   -0.05473
  9 Au   -0.17845    0.01987    0.00913
 10 Pd    0.03540    0.02979    0.02951
 11 Au    0.18611   -0.01943    0.06790
 12 Pd   -0.01466    0.01983    0.00329
 13 Au   -0.01774    0.01792    0.08591
 14 Pd    0.01574    0.01555    0.06100
 15 Pd   -0.00026    0.01013    0.00697
 16 Pd    0.00884   -0.00594   -0.05320
 17 Pd   -0.00201    0.03343   -0.00510
 18 Pd   -0.00854   -0.01076   -0.01736
 19 Pd    0.01002    0.03158    0.00289
 20 Pd    0.00778    0.00446   -0.03044
 21 Pd   -0.01089   -0.01255    0.04244
 22 Pd    0.00497    0.06263   -0.08608
 23 Pd    0.00513   -0.03290    0.03330
 24 Pd   -0.00129   -0.02983   -0.04106
 25 Pd   -0.06693    0.06023   -0.02697
 26 Pd    0.04294   -0.11856   -0.02227
 27 Pd    0.06240   -0.06365   -0.05143
 28 Pd    0.01639   -0.02991   -0.06016
 29 Pd    0.00834   -0.01687   -0.00580
 30 Pd   -0.03040   -0.03257    0.02027
 31 Pd    0.00249    0.00430    0.03050
 32 Pd    0.01249    0.02308   -0.09499
 33 Pd   -0.02665   -0.02764   -0.10646
 34 Pd   -0.01861   -0.02088   -0.03819
 35 Pd    0.00577   -0.00820   -0.07824
 36 Au    0.00387   -0.01692   -0.08627
 37 Pd    0.05634    0.01041   -0.06186
 38 Pd    0.03593   -0.00016    0.05823
 39 Pd   -0.00049    0.00989   -0.01802
 40 Pd    0.00354    0.06186    0.07724
 41 Au   -0.08419    0.03761    0.06950
 42 Au   -0.02235   -0.02845    0.00479
 43 Au    0.06032    0.04867    0.09772
 44 Pd    0.00058   -0.00486    0.01897
 45 Pd   -0.00067   -0.00354    0.02793
 46 Au    0.00441    0.00320    0.17617
 47 Pd   -0.00197    0.00223    0.00727
 48 Pd   -0.00954   -0.00262   -0.06515
 49 Pd   -0.00686    0.03068   -0.05775
 50 Pd    0.00538    0.00988   -0.04917
 51 Pd    0.00643    0.03646   -0.05923
 52 Pd   -0.01529    0.00211   -0.02640
 53 Pd   -0.02181   -0.01923    0.02592
 54 Pd    0.01793   -0.04447    0.04681
 55 Pd    0.02717   -0.01830    0.04414
 56 Au    0.02094    0.00057    0.06855
 57 Pd   -0.02586   -0.06955    0.08713
 58 Pd   -0.06956   -0.07123    0.06141
 59 Pd    0.02388    0.07862    0.04062
 60 Pd    0.03289   -0.03707   -0.00643
 61 Pd    0.00575    0.00600    0.01152
 62 Au    0.00630   -0.01559    0.07636
 63 Au   -0.01354   -0.00943    0.09000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701240   -0.004268    9.910295    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135482    2.451241    9.947071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571622   -0.006293   10.010847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982695    2.436122    9.966665    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395415    3.261751   12.279204    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976883    0.793155   12.310384    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.569715    3.259294   12.269490    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135771    0.772150   12.304406    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560851    1.593948   14.637678    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.974327    4.101816   14.649230    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373299    1.601097   14.609138    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.788445    4.109164   14.628437    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194249    4.954895   16.995294    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.775409    2.465050   17.061792    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377258    4.954016   16.986837    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938658    2.438745   16.963594    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548227    4.934359    9.975446    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945739    7.365409   10.014669    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378592    4.915662   10.015038    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808955    7.366107   10.020343    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217662    8.192789   12.319212    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793221    5.751623   12.297864    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382996    8.186316   12.314094    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978801    5.760420   12.301742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382917    6.592222   14.618702    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806574    8.985531   14.619494    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.187706    6.594705   14.615042    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.617632    9.023360   14.609031    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.337055   -0.004863   16.928609    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.594530    7.393155   16.957119    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537535   -0.014664   16.936581    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795369    7.376282   16.935563    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380544    0.006768   10.006676    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791577    2.444215    9.993789    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834686   -0.005363   10.012341    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.251654    2.455804    9.959414    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.682101    3.272605   12.258498    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.258443    0.787943   12.294506    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.184430    3.264668   12.269927    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788949    0.815585   12.305118    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.190946    1.604030   14.612532    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.600886    4.102562   14.644818    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705721    1.586506   14.645933    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.140753    4.106181   14.661752    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.571491    4.917260   17.004199    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.145897    2.426792   16.991327    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688333    4.902510   17.133603    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286395    2.449109   16.990319    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205001    4.914347   10.004284    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635317    7.386414   10.008842    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701950    4.946495    9.970303    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121309    7.387459   10.004666    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538992    8.198685   12.313546    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132087    5.774987   12.283096    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049946    8.218764   12.280348    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605504    5.763376   12.277603    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039709    6.600511   14.616146    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474706    9.025045   14.603854    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.562888    6.590143   14.615567    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958243    8.985929   14.612322    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.734083   -0.033998   16.960747    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.996010    7.359462   16.941055    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.892247   -0.004323   17.034909    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.130185    7.375033   17.063026    ( 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 19:34:09  -185.583782  -2.56
iter:   2 19:37:20  -185.674461  -2.66  -2.37
iter:   3 19:40:32  -186.038492c -2.99  -2.39
iter:   4 19:43:43  -184.842454  -3.60  -2.28
iter:   5 19:46:55  -184.833806  -4.45  -3.08
iter:   6 19:50:07  -184.827507c -4.48  -3.16
iter:   7 19:53:22  -184.824628c -5.07  -3.28
iter:   8 19:56:35  -184.823161c -5.03  -3.40
iter:   9 19:59:51  -184.822785c -5.50  -3.53
iter:  10 20:03:05  -184.825162c -5.71  -3.59
iter:  11 20:06:22  -184.822203c -5.67  -3.50
iter:  12 20:09:37  -184.822115c -5.96  -3.73
iter:  13 20:12:51  -184.821827c -6.10  -3.90
iter:  14 20:16:04  -184.821676c -6.57  -3.99
iter:  15 20:19:20  -184.821538c -6.72  -4.05c
iter:  16 20:22:34  -184.822075c -6.65  -4.07c
iter:  17 20:25:47  -184.821369c -6.58  -3.97
iter:  18 20:29:02  -184.821420c -6.87  -4.22c
iter:  19 20:32:17  -184.821367c -7.16  -4.33c
iter:  20 20:35:28  -184.821342c -7.28  -4.40c
iter:  21 20:38:39  -184.821326c -7.40  -4.47c
iter:  22 20:41:53  -184.821488c -7.48c -4.53c

Converged after 22 iterations.

Dipole moment: (-31.509165, 1.093373, -0.046640) |e|*Ang

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

Kinetic:       -329.778438
Potential:      +54.424719
External:        +0.000000
XC:             +96.869553
Entropy (-ST):   -3.554509
Local:           -4.560067
--------------------------
Free energy:   -186.598742
Extrapolated:  -184.821488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45007    1.42940
  0   478     -0.44403    1.40444
  0   479     -0.42471    1.32060
  0   480     -0.41685    1.28493

  1   477     -0.39831    1.19768
  1   478     -0.37295    1.07339
  1   479     -0.36313    1.02444
  1   480     -0.34102    0.91412


Fermi level: -0.35824

No gap

Forces in eV/Ang:
  0 Au    0.00638    0.02051   -0.09294
  1 Pd    0.00165    0.01777   -0.01492
  2 Pd   -0.01236    0.01681   -0.04655
  3 Pd   -0.02930    0.02082   -0.04405
  4 Pd   -0.00791    0.00704    0.02471
  5 Pd   -0.02064    0.06005   -0.00714
  6 Au   -0.04333    0.00115   -0.07057
  7 Pd   -0.02365    0.06225   -0.07306
  8 Pd   -0.02878    0.03690   -0.02186
  9 Au   -0.00472    0.02475    0.04649
 10 Pd    0.00142    0.04670    0.01685
 11 Au   -0.00741   -0.01806    0.03106
 12 Pd    0.02527   -0.01403    0.01981
 13 Au    0.00177   -0.00837    0.04827
 14 Pd   -0.01441   -0.02384   -0.00470
 15 Pd    0.00153    0.01266   -0.01499
 16 Pd    0.00002   -0.02502   -0.00543
 17 Pd    0.00802    0.00532   -0.02713
 18 Pd   -0.00553   -0.00080   -0.02804
 19 Pd    0.00245    0.01122   -0.03597
 20 Pd    0.01389   -0.00225    0.00217
 21 Pd    0.00301   -0.04838    0.03686
 22 Pd   -0.03059    0.02623   -0.02846
 23 Pd   -0.04318   -0.01273    0.02266
 24 Pd   -0.02570   -0.05316   -0.02515
 25 Pd   -0.01662    0.04584   -0.04166
 26 Pd    0.03636   -0.05837   -0.00654
 27 Pd    0.01353   -0.01393   -0.04086
 28 Pd    0.02500   -0.00900   -0.02857
 29 Pd    0.01948   -0.02410    0.00576
 30 Pd    0.00681    0.00459   -0.01742
 31 Pd    0.01327   -0.01344    0.01423
 32 Pd    0.00010    0.00008   -0.10443
 33 Pd    0.00666    0.01125   -0.07666
 34 Pd    0.01662    0.00461   -0.06969
 35 Pd    0.02766    0.01443   -0.02940
 36 Au   -0.01637    0.01382   -0.07942
 37 Pd    0.02045    0.05983   -0.01787
 38 Pd    0.05795   -0.00891    0.03841
 39 Pd    0.03169    0.01196    0.04148
 40 Pd    0.04610    0.02599    0.04695
 41 Au    0.02011   -0.00941    0.04693
 42 Au   -0.02932    0.02748    0.01139
 43 Au   -0.01955    0.00027    0.08621
 44 Pd   -0.01082   -0.01393    0.01142
 45 Pd   -0.02217    0.01290   -0.00684
 46 Au    0.00030   -0.02514    0.09181
 47 Pd    0.00461    0.00552   -0.00665
 48 Pd    0.00225   -0.00696   -0.03414
 49 Pd    0.00533   -0.00543   -0.05643
 50 Pd    0.00164   -0.01707   -0.00284
 51 Pd   -0.00655   -0.00805   -0.05114
 52 Pd   -0.01112   -0.02625    0.04927
 53 Pd   -0.02571   -0.03013    0.01246
 54 Pd    0.02992   -0.07878    0.07668
 55 Pd    0.06238   -0.04479    0.02814
 56 Au    0.00972   -0.01847    0.02438
 57 Pd    0.00973   -0.03625    0.04412
 58 Pd   -0.02338   -0.03247    0.04761
 59 Pd   -0.01219    0.05335    0.00300
 60 Pd   -0.00952    0.03004   -0.01231
 61 Pd   -0.03397    0.00044    0.00848
 62 Au   -0.00859   -0.00015    0.03165
 63 Au    0.00823   -0.00312    0.06068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701779   -0.002119    9.880670    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137791    2.451869    9.933454    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574721   -0.005077   10.005226    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983896    2.434683    9.949426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393558    3.261062   12.279155    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975705    0.801272   12.305578    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.563672    3.258055   12.258080    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129766    0.777296   12.286691    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556282    1.601159   14.630393    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.970385    4.105375   14.655249    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377065    1.609311   14.612476    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790510    4.104223   14.639577    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194071    4.958840   17.004180    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.771998    2.466254   17.084266    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377394    4.955655   16.993385    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937351    2.438939   16.963201    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549720    4.933049    9.967576    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945481    7.368438   10.012458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377325    4.915054   10.011740    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811139    7.369599   10.018517    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220556    8.193047   12.317165    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792444    5.745969   12.302956    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380044    8.195319   12.301178    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975598    5.757458   12.305633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380548    6.585640   14.611467    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.802670    8.991377   14.610545    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.192583    6.585082   14.610992    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620311    9.018708   14.597548    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.338097   -0.008997   16.916923    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.594800    7.390108   16.957030    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535844   -0.018306   16.933772    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797174    7.375323   16.937501    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381852    0.008856    9.987414    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790513    2.442025    9.974811    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.832577   -0.006749   10.002050    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.250950    2.455657    9.942932    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.681122    3.272898   12.245133    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264083    0.792661   12.282869    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.190895    3.262306   12.272462    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791820    0.817178   12.306452    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.193011    1.607135   14.625864    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.607299    4.104415   14.657899    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701391    1.591948   14.645902    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.132908    4.110062   14.680453    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.572581    4.916571   17.015314    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.145311    2.424999   16.996795    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.687616    4.899693   17.174734    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286608    2.449230   16.993420    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203449    4.913090    9.995651    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636136    7.389751    9.998206    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702769    4.949916    9.961029    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120665    7.391031    9.993602    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536636    8.197147   12.317106    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128685    5.770660   12.283947    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054395    8.210769   12.286008    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612239    5.758211   12.279964    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.042974    6.595657   14.629883    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477270    9.017045   14.616578    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555179    6.586902   14.626420    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955381    8.994763   14.614996    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.738728   -0.037512   16.961164    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.995781    7.358863   16.941297    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.893921   -0.005589   17.051958    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.129950    7.372795   17.087566    ( 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 20:46:34  -186.256222  -2.41
iter:   2 20:49:50  -190.879082  -2.26  -2.23
iter:   3 20:53:04  -185.548612  -2.58  -1.98
iter:   4 20:56:17  -184.926811  -3.39  -2.47
iter:   5 20:59:32  -184.861739  -4.03  -2.83
iter:   6 21:02:30  -184.854406c -4.55  -3.05
iter:   7 21:05:28  -184.853072c -4.55  -3.15
iter:   8 21:08:37  -184.846575c -4.77  -3.23
iter:   9 21:11:50  -184.845350c -5.43  -3.43
iter:  10 21:15:06  -184.847284c -5.76  -3.49
iter:  11 21:18:17  -184.844123c -5.34  -3.46
iter:  12 21:21:29  -184.844417c -5.84  -3.75
iter:  13 21:24:42  -184.844044c -6.16  -3.88
iter:  14 21:27:54  -184.843651c -6.01  -3.94
iter:  15 21:31:06  -184.843495c -6.41  -4.16c
iter:  16 21:34:18  -184.843429c -6.58  -4.25c
iter:  17 21:37:30  -184.843317c -6.95  -4.37c
iter:  18 21:40:41  -184.843472c -7.12  -4.27c
iter:  19 21:43:53  -184.843408c -7.34  -4.45c
iter:  20 21:47:06  -184.843448c -7.34  -4.57c
iter:  21 21:50:19  -184.843478c -7.69c -4.69c

Converged after 21 iterations.

Dipole moment: (-31.575197, 1.999407, -0.049468) |e|*Ang

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

Kinetic:       -335.784666
Potential:      +59.275657
External:        +0.000000
XC:             +98.004809
Entropy (-ST):   -3.544266
Local:           -4.567144
--------------------------
Free energy:   -186.615611
Extrapolated:  -184.843478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45472    1.43117
  0   478     -0.44591    1.39467
  0   479     -0.42880    1.32009
  0   480     -0.41951    1.27779

  1   477     -0.40181    1.19428
  1   478     -0.37655    1.07038
  1   479     -0.36697    1.02258
  1   480     -0.34390    0.90753


Fermi level: -0.36245

No gap

Forces in eV/Ang:
  0 Au    0.00158    0.01968   -0.04357
  1 Pd   -0.01334    0.01999   -0.01521
  2 Pd   -0.02180    0.01483   -0.04151
  3 Pd   -0.03111    0.03549    0.01706
  4 Pd    0.01410    0.01270    0.00077
  5 Pd    0.01619   -0.00066   -0.02081
  6 Au   -0.01524    0.03499   -0.00986
  7 Pd   -0.00172    0.03640   -0.01939
  8 Pd   -0.00584   -0.01006    0.00150
  9 Au   -0.01809   -0.00045    0.00871
 10 Pd   -0.02682   -0.01836   -0.00227
 11 Au   -0.00607   -0.00783    0.00684
 12 Pd    0.02987   -0.04526    0.01168
 13 Au    0.01839   -0.01865    0.00873
 14 Pd   -0.01519   -0.03258   -0.02195
 15 Pd    0.00242   -0.00084   -0.01783
 16 Pd   -0.00698   -0.00409    0.02665
 17 Pd    0.00343   -0.01318   -0.00608
 18 Pd    0.00413    0.00512    0.00636
 19 Pd    0.00004   -0.01160   -0.01364
 20 Pd   -0.00375   -0.01234   -0.01208
 21 Pd    0.01648   -0.02036   -0.01707
 22 Pd   -0.02485   -0.02928    0.02932
 23 Pd   -0.04978    0.01312   -0.01287
 24 Pd   -0.01148    0.03640    0.01751
 25 Pd    0.00834   -0.01395   -0.02672
 26 Pd   -0.01211    0.01912    0.02494
 27 Pd   -0.01670    0.04175    0.00941
 28 Pd    0.01529    0.01036    0.00801
 29 Pd    0.02382   -0.01334    0.00488
 30 Pd    0.03224    0.02502   -0.06547
 31 Pd    0.00100   -0.01574   -0.04750
 32 Pd   -0.00534   -0.01964    0.01320
 33 Pd    0.01927    0.03065    0.03090
 34 Pd    0.03073    0.01701   -0.02065
 35 Pd    0.02505    0.02173    0.00930
 36 Au   -0.00578    0.02350   -0.01951
 37 Pd   -0.02528    0.03193    0.01195
 38 Pd    0.00569   -0.00122    0.00735
 39 Pd    0.01909   -0.01470    0.02696
 40 Pd    0.02503   -0.00768   -0.00018
 41 Au   -0.01041   -0.01904    0.01035
 42 Au    0.00744    0.01016   -0.01726
 43 Au    0.02460   -0.03190    0.00853
 44 Pd   -0.02202   -0.01344    0.01335
 45 Pd   -0.02079    0.00807   -0.01272
 46 Au    0.00569   -0.01526    0.03226
 47 Pd   -0.00197   -0.00167    0.02289
 48 Pd    0.00981    0.00073    0.03307
 49 Pd    0.01258   -0.02577    0.01334
 50 Pd   -0.00319   -0.02095    0.01979
 51 Pd   -0.00785   -0.03078    0.01964
 52 Pd    0.00230   -0.01813    0.03853
 53 Pd    0.00240   -0.01919    0.00854
 54 Pd    0.01268   -0.00843    0.00134
 55 Pd    0.02177   -0.01543   -0.01027
 56 Au   -0.00120   -0.00102    0.01179
 57 Pd    0.00967    0.03137   -0.00519
 58 Pd    0.02726   -0.00488    0.01941
 59 Pd   -0.00001   -0.01659   -0.02146
 60 Pd   -0.03925    0.05202   -0.02890
 61 Pd   -0.02722    0.00500   -0.00355
 62 Au   -0.01195    0.00631    0.00166
 63 Au    0.00842   -0.00917    0.03167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701946   -0.000070    9.873268    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136625    2.453775    9.930249    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572977   -0.003634   10.000698    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981329    2.437825    9.948965    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394378    3.262196   12.279088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977166    0.802187   12.302735    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.561466    3.261428   12.256846    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128624    0.781394   12.282729    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554990    1.601745   14.629351    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.966622    4.105593   14.656284    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375185    1.608577   14.612944    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.791710    4.102696   14.642001    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196793    4.954816   17.005985    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.773395    2.464724   17.087337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376196    4.952685   16.992292    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937567    2.438955   16.961482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549219    4.932565    9.969035    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945783    7.367782   10.011722    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377559    4.915406   10.012021    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811380    7.369068   10.017203    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220439    8.191890   12.315378    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793898    5.743503   12.301954    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377515    8.193818   12.302046    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970559    5.758039   12.304971    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379339    6.588498   14.612367    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.802591    8.990858   14.607060    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.192136    6.585167   14.613018    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619432    9.021848   14.597244    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.339938   -0.008602   16.916192    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.597396    7.388333   16.957326    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538555   -0.016477   16.927282    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797380    7.373775   16.933161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381562    0.007283    9.986627    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792058    2.444563    9.975505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.835284   -0.005402    9.999038    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.253329    2.457582    9.941686    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.680838    3.275034   12.242237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.262716    0.796108   12.282386    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192155    3.262070   12.273900    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793789    0.815869   12.308771    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.195449    1.607221   14.627896    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.606609    4.103103   14.660599    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701720    1.593666   14.643921    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.134761    4.107662   14.683293    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.570379    4.915250   17.017757    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143200    2.425632   16.996225    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688243    4.898229   17.182276    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286335    2.449096   16.995950    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204203    4.913060    9.997686    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637384    7.387803    9.998277    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702586    4.948314    9.961633    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119914    7.388681    9.994202    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536574    8.195403   12.320669    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128525    5.767988   12.285262    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056061    8.209262   12.286589    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615014    5.756113   12.279569    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.043463    6.594660   14.633395    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478265    9.018901   14.618208    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556407    6.585525   14.629913    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955305    8.994439   14.613674    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.735521   -0.033146   16.958340    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.993164    7.359434   16.941029    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.892868   -0.005208   17.053937    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.130469    7.371492   17.093097    ( 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 21:54:56  -184.941633  -3.44
iter:   2 21:58:08  -185.022813  -3.54  -2.83
iter:   3 22:01:19  -185.002359c -3.82  -2.73
iter:   4 22:04:31  -184.852112c -4.43  -2.69
iter:   5 22:07:43  -184.849949c -5.41  -3.48
iter:   6 22:10:50  -184.849074c -5.62  -3.62
iter:   7 22:13:58  -184.848931c -5.74  -3.75
iter:   8 22:17:09  -184.848666c -5.98  -3.89
iter:   9 22:20:19  -184.848605c -6.54  -4.00c
iter:  10 22:23:33  -184.849030c -6.63  -4.01c
iter:  11 22:26:48  -184.848611c -6.71  -4.02c
iter:  12 22:30:01  -184.848603c -6.87  -4.18c
iter:  13 22:33:16  -184.848684c -7.02  -4.25c
iter:  14 22:36:31  -184.848647c -7.33  -4.33c
iter:  15 22:39:46  -184.848606c -7.43c -4.38c

Converged after 15 iterations.

Dipole moment: (-31.677628, 1.633624, -0.051643) |e|*Ang

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

Kinetic:       -337.172324
Potential:      +60.488733
External:        +0.000000
XC:             +98.174253
Entropy (-ST):   -3.544029
Local:           -4.567253
--------------------------
Free energy:   -186.620620
Extrapolated:  -184.848606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45581    1.43169
  0   478     -0.44676    1.39413
  0   479     -0.43002    1.32121
  0   480     -0.42049    1.27784

  1   477     -0.40287    1.19474
  1   478     -0.37732    1.06938
  1   479     -0.36785    1.02216
  1   480     -0.34490    0.90768


Fermi level: -0.36342

No gap

Forces in eV/Ang:
  0 Au   -0.00341   -0.01077    0.00472
  1 Pd   -0.00055    0.00335   -0.01091
  2 Pd   -0.00680   -0.00102   -0.01044
  3 Pd    0.00277    0.01014    0.02304
  4 Pd    0.00132    0.00229    0.02248
  5 Pd    0.00183   -0.00242   -0.01884
  6 Au    0.01374   -0.01022    0.00959
  7 Pd    0.00390   -0.00721   -0.01577
  8 Pd   -0.00126   -0.01824   -0.02694
  9 Au    0.04378    0.00046   -0.01609
 10 Pd   -0.00985    0.00293   -0.01936
 11 Au   -0.04661    0.00741   -0.01247
 12 Pd    0.00580   -0.00915    0.02210
 13 Au   -0.00240   -0.01083    0.00621
 14 Pd   -0.00305   -0.01132   -0.01250
 15 Pd    0.00749   -0.00699    0.00650
 16 Pd    0.00295    0.01252   -0.00111
 17 Pd    0.00534    0.00884    0.00309
 18 Pd    0.00584    0.00461    0.00167
 19 Pd   -0.00761    0.00296    0.00304
 20 Pd   -0.00488    0.00560   -0.00904
 21 Pd   -0.00417    0.00169    0.01339
 22 Pd    0.00109   -0.00116   -0.00935
 23 Pd    0.00469    0.00965    0.00324
 24 Pd    0.00515   -0.00951    0.00294
 25 Pd    0.00638   -0.00098   -0.02325
 26 Pd   -0.00008    0.01600    0.00014
 27 Pd   -0.00396    0.00021   -0.01294
 28 Pd    0.00442   -0.00050    0.02260
 29 Pd   -0.00000    0.00059    0.01280
 30 Pd    0.00033   -0.00237   -0.02554
 31 Pd   -0.00155    0.00515   -0.01898
 32 Pd    0.00760   -0.00204    0.02870
 33 Pd    0.00111    0.00236    0.03330
 34 Pd    0.00718    0.00280    0.00833
 35 Pd   -0.00392    0.00310    0.00615
 36 Au   -0.00559    0.00340    0.02583
 37 Pd   -0.00643   -0.00693   -0.00657
 38 Pd   -0.01093   -0.00509    0.01387
 39 Pd    0.00064   -0.00987   -0.00131
 40 Pd    0.00306   -0.01416   -0.00381
 41 Au    0.01930    0.00620   -0.00467
 42 Au    0.00828   -0.00388   -0.02388
 43 Au   -0.02241   -0.00519   -0.00471
 44 Pd   -0.00668   -0.00455    0.02553
 45 Pd   -0.00823   -0.01568    0.00767
 46 Au    0.00230   -0.00465    0.01264
 47 Pd    0.00714   -0.00979    0.02446
 48 Pd   -0.00205    0.00526    0.01422
 49 Pd    0.00463   -0.00332    0.01357
 50 Pd   -0.00351    0.00388   -0.00869
 51 Pd    0.00333   -0.00017    0.01985
 52 Pd   -0.00209    0.00609    0.00090
 53 Pd   -0.00962    0.01356    0.03434
 54 Pd   -0.00284    0.00609    0.01237
 55 Pd    0.00191    0.01519    0.03035
 56 Au   -0.00011    0.00326   -0.00168
 57 Pd   -0.00228    0.00450   -0.00196
 58 Pd   -0.00348    0.00912    0.01713
 59 Pd    0.00243   -0.00076   -0.00740
 60 Pd   -0.00492    0.01056   -0.01552
 61 Pd    0.00320    0.00706    0.01102
 62 Au   -0.00567   -0.00851   -0.00198
 63 Au    0.00217    0.00096    0.01457

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.614    59.614   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    320.973   320.973   1.0% |
Hamiltonian:                                35.787     0.126   0.0% |
 Atomic:                                     4.952     2.604   0.0% |
  XC Correction:                             2.348     2.348   0.0% |
 Calculate atomic Hamiltonians:             23.700    23.700   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 6.899     6.899   0.0% |
LCAO initialization:                       280.784     0.411   0.0% |
 LCAO eigensolver:                          12.915     0.006   0.0% |
  Calculate projections:                     0.224     0.224   0.0% |
  DenseAtomicCorrection:                     0.212     0.212   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           2.645     2.645   0.0% |
  Potential matrix:                          9.694     9.694   0.0% |
  Sum over cells:                            0.109     0.109   0.0% |
 LCAO to grid:                             264.587   264.587   0.9% |
 Set positions (LCAO WFS):                   2.871     0.681   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.555     1.555   0.0% |
  ST tci:                                    0.514     0.514   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.710     0.710   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               29975.293   573.865   1.9% ||
 Davidson:                               26674.293  5840.407  19.0% |-------|
  Apply H:                                1875.307  1841.805   6.0% |-|
   HMM T:                                   33.503    33.503   0.1% |
  Subspace diag:                          4124.235     0.048   0.0% |
   calc_h_matrix:                         2685.592   821.946   2.7% ||
    Apply H:                              1863.646  1828.633   5.9% |-|
     HMM T:                                 35.013    35.013   0.1% |
   diagonalize:                             82.293    82.293   0.3% |
   rotate_psi:                            1356.302  1356.302   4.4% |-|
  calc. matrices:                         9182.037  5443.335  17.7% |------|
   Apply H:                               3738.701  3671.257  11.9% |----|
    HMM T:                                  67.444    67.444   0.2% |
  diagonalize:                            2931.869  2931.869   9.5% |---|
  rotate_psi:                             2720.439  2720.439   8.8% |---|
 Density:                                 1735.706     0.011   0.0% |
  Atomic density matrices:                   3.920     3.920   0.0% |
  Mix:                                     692.500   692.500   2.2% ||
  Multipole moments:                         0.231     0.231   0.0% |
  Pseudo density:                         1039.044  1039.035   3.4% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              892.217     3.739   0.0% |
  Atomic:                                  111.935    55.887   0.2% |
   XC Correction:                           56.048    56.048   0.2% |
  Calculate atomic Hamiltonians:           597.032   597.032   1.9% ||
  Communicate:                               0.582     0.582   0.0% |
  Poisson:                                   2.319     2.319   0.0% |
  XC 3D grid:                              176.610   176.610   0.6% |
 Orthonormalize:                            99.213     0.003   0.0% |
  calc_s_matrix:                            16.531    16.531   0.1% |
  inverse-cholesky:                          1.638     1.638   0.0% |
  projections:                              53.798    53.798   0.2% |
  rotate_psi_s:                             27.243    27.243   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     109.982   109.982   0.4% |
-------------------------------------------------------------------
Total:                                             30783.214 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:40:39 2023
