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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 13:49:43 2023
Arch:   x86_64
Pid:    3611
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: 252.95 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     Au     Pd               
                 Pd     Pd    PAu    AAu    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Au     Pd            
       Pd     Pd    PAu    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    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 Au    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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     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 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 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 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 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 13:58:04  -239.940086
iter:   2 14:01:16  -223.795136  -1.30  -1.20
iter:   3 14:04:29  -237.722019  -1.32  -1.27
iter:   4 14:07:45  -210.929701  -1.17  -1.25
iter:   5 14:10:59  -200.169311  -0.78  -1.39
iter:   6 14:14:14  -191.539698  -1.86  -1.72
iter:   7 14:17:34  -187.969036  -2.13  -1.79
iter:   8 14:20:59  -186.628225  -2.26  -1.86
iter:   9 14:24:15  -185.854390  -2.17  -1.96
iter:  10 14:27:34  -186.052696  -2.68  -2.10
iter:  11 14:30:50  -186.259567c -3.03  -2.14
iter:  12 14:34:06  -185.415065  -2.98  -2.13
iter:  13 14:37:23  -185.206813  -3.21  -2.26
iter:  14 14:40:40  -185.142392c -3.18  -2.39
iter:  15 14:43:59  -185.062902c -3.62  -2.48
iter:  16 14:47:17  -185.088259c -3.85  -2.59
iter:  17 14:50:38  -185.275312c -3.65  -2.63
iter:  18 14:53:58  -184.982864c -3.70  -2.52
iter:  19 14:57:16  -184.965220c -3.93  -2.88
iter:  20 15:00:36  -184.958404c -4.50  -3.05
iter:  21 15:04:01  -184.956009c -4.93  -3.16
iter:  22 15:07:18  -184.954759c -4.90  -3.21
iter:  23 15:10:36  -184.963891c -4.89  -3.25
iter:  24 15:13:57  -184.953447c -5.24  -3.19
iter:  25 15:17:20  -184.952835c -5.77  -3.39
iter:  26 15:20:42  -184.953464c -5.59  -3.45
iter:  27 15:24:03  -184.953598c -5.79  -3.57
iter:  28 15:27:27  -184.952908c -6.02  -3.62
iter:  29 15:30:50  -184.953754c -6.21  -3.75
iter:  30 15:34:11  -184.952965c -6.14  -3.75
iter:  31 15:37:36  -184.952806c -6.30  -3.85
iter:  32 15:40:59  -184.953002c -6.29  -4.00c
iter:  33 15:44:23  -184.952929c -6.63  -4.14c
iter:  34 15:47:47  -184.952736c -6.99  -4.20c
iter:  35 15:51:10  -184.952845c -7.29  -4.25c
iter:  36 15:54:33  -184.952629c -7.26  -4.29c
iter:  37 15:57:56  -184.952537c -7.25  -4.33c
iter:  38 16:01:20  -184.952560c -7.60c -4.43c

Converged after 38 iterations.

Dipole moment: (-32.604410, -0.380516, -0.014008) |e|*Ang

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

Kinetic:       -310.570944
Potential:      +37.868474
External:        +0.000000
XC:             +93.961987
Entropy (-ST):   -3.564047
Local:           -4.430053
--------------------------
Free energy:   -186.734583
Extrapolated:  -184.952560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.43987    1.42470
  0   478     -0.43488    1.40403
  0   479     -0.42317    1.35391
  0   480     -0.40551    1.27437

  1   477     -0.38173    1.16127
  1   478     -0.35930    1.05048
  1   479     -0.35537    1.03087
  1   480     -0.34555    0.98182


Fermi level: -0.34919

No gap

Forces in eV/Ang:
  0 Au    0.33351   -0.07045   -0.62182
  1 Pd    0.09214    0.15202    0.06789
  2 Pd    0.14304    0.00528    0.08070
  3 Pd   -0.09283   -0.05098   -0.02080
  4 Au   -0.01835    0.00966   -0.01803
  5 Pd   -0.07146   -0.14006    0.03794
  6 Pd   -0.16399    0.00618    0.01209
  7 Pd    0.39775    0.12381   -0.12222
  8 Pd    0.25469    0.27515   -0.19471
  9 Pd   -0.18520   -0.02954   -0.07017
 10 Pd   -0.15083   -0.09138    0.06981
 11 Pd   -0.12266   -0.12350   -0.26937
 12 Au    0.21919   -0.12480    0.68304
 13 Pd   -0.22295   -0.18359    0.07352
 14 Au   -0.31407   -0.18737    0.46309
 15 Pd    0.00797   -0.00300   -0.07741
 16 Pd   -0.02997    0.02424    0.10150
 17 Pd   -0.01462   -0.27068    0.04132
 18 Pd   -0.01802    0.09666   -0.01562
 19 Pd    0.07097   -0.11993    0.09348
 20 Pd    0.09271    0.02332   -0.23115
 21 Pd    0.01492    0.09056   -0.10478
 22 Pd    0.03819   -0.35074    0.02392
 23 Pd   -0.09583    0.15529    0.05144
 24 Pd   -0.41953   -0.05199   -0.35763
 25 Au   -0.16226    0.07467   -0.44343
 26 Au    0.30334   -0.13598   -0.50417
 27 Pd    0.42417    0.12316   -0.26619
 28 Pd    0.09729   -0.02741   -0.08429
 29 Pd    0.37837    0.03490    0.11314
 30 Au    0.24543    0.24831    0.66365
 31 Au   -0.23151    0.10544    0.87300
 32 Pd   -0.13652   -0.04957    0.06181
 33 Pd   -0.00694    0.07970   -0.05163
 34 Au   -0.33826   -0.06881   -0.63696
 35 Pd    0.00464    0.33765   -0.08101
 36 Pd    0.12723    0.29216   -0.12434
 37 Au   -0.01234    0.06829    0.04965
 38 Pd    0.06225    0.26499   -0.12241
 39 Pd   -0.30112   -0.13475    0.05311
 40 Au   -0.51444   -0.06766   -0.02450
 41 Pd    0.19050    0.22728   -0.35257
 42 Au    0.37715    0.19209   -0.02181
 43 Pd    0.12464    0.17290   -0.10116
 44 Pd   -0.15250    0.00944   -0.10660
 45 Pd    0.14891    0.20183    0.08268
 46 Pd    0.20404    0.12872   -0.03585
 47 Au    0.10230   -0.01577    0.79948
 48 Pd    0.03833    0.01985    0.10817
 49 Pd    0.02056   -0.00225    0.12865
 50 Pd    0.01430    0.00375    0.10745
 51 Pd   -0.07351   -0.12138    0.09312
 52 Pd   -0.12381   -0.32071    0.22261
 53 Pd   -0.00576   -0.00853    0.06925
 54 Pd   -0.00155    0.00192    0.05613
 55 Pd    0.08325   -0.04883   -0.12441
 56 Pd    0.21668    0.02296   -0.10481
 57 Pd   -0.10622   -0.17442   -0.06085
 58 Pd   -0.01663    0.01736   -0.07208
 59 Pd   -0.22142   -0.41653    0.05383
 60 Pd   -0.18798   -0.05954    0.25465
 61 Pd   -0.23053    0.10465   -0.06282
 62 Pd   -0.08485   -0.22921    0.03043
 63 Pd   -0.01212   -0.01544   -0.15366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.735623   -0.007045    9.937818    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130250    2.472574   10.006789    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554104    0.000528   10.008070    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949282    2.452274    9.997920    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375494    3.277462   12.315029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951419    0.805118   12.320627    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523401    3.277114   12.318042    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.160811    0.831505   12.304610    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565270    1.665763   14.614194    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940045    4.092667   14.626648    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362247    1.629110   14.640646    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783828    4.083270   14.606728    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.236777    4.902264   17.018802    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773798    2.439013   16.957849    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345923    4.896008   16.996807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959362    2.457072   16.942756    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536804    4.917168   10.010150    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957103    7.345048   10.004132    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375528    4.924410    9.998438    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803191    7.360123   10.009348    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224129    8.193572   12.293717    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797586    5.742924   12.306355    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381148    8.156166   12.319225    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948982    5.749397   12.321977    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.335376    6.547794   14.597902    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.779868    9.017831   14.589322    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.245192    6.539394   14.583248    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.676039    9.022680   14.607046    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387059   -0.002741   16.942068    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.671459    7.375606   16.961812    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.564343    0.024831   17.016863    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.772942    7.382661   17.037797    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.363677   -0.004957   10.006181    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795400    2.465342    9.994837    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.830917   -0.006881    9.936304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283972    2.491137    9.991899    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714995    3.305713   12.304399    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.282273    0.825953   12.321797    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221084    3.302995   12.304592    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.765982    0.805649   12.322143    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.163414    1.631482   14.631215    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652672    4.118348   14.598408    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.739986    1.657457   14.631485    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133501    4.112910   14.623549    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524550    4.915688   16.939838    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135927    2.477555   16.958765    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.722676    4.927617   16.946913    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.293737    2.455795   17.030446    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218691    4.916729   10.010817    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635678    7.371891   10.012865    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703702    4.915119   10.010745    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113685    7.359978   10.009312    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527420    8.159169   12.339094    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120461    5.733015   12.323757    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052232    8.191432   12.322445    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641948    5.728985   12.304391    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.074055    6.555288   14.623184    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460529    8.992922   14.627581    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538138    6.554728   14.626457    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.936423    8.968711   14.639049    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.683474   -0.005954   16.975963    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.935512    7.382581   16.944216    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856258   -0.022921   16.953541    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119824    7.370573   16.935132    ( 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 16:06:16  -205.004057  -1.23
iter:   2 16:09:40  -233.373751  -1.17  -1.68
iter:   3 16:13:05  -189.756789  -1.72  -1.51
iter:   4 16:16:31  -186.704326  -2.38  -2.06
iter:   5 16:19:57  -186.367619  -2.69  -2.23
iter:   6 16:23:22  -185.773598  -3.05  -2.26
iter:   7 16:26:44  -185.503733  -3.36  -2.42
iter:   8 16:30:06  -185.441736c -3.45  -2.63
iter:   9 16:33:29  -185.425975c -3.71  -2.76
iter:  10 16:36:51  -185.409150c -4.20  -2.86
iter:  11 16:40:18  -185.413013c -4.58  -2.96
iter:  12 16:43:43  -185.396240c -4.68  -2.97
iter:  13 16:47:09  -185.396351c -4.75  -3.06
iter:  14 16:50:34  -185.391607c -4.67  -3.16
iter:  15 16:54:00  -185.392069c -5.20  -3.26
iter:  16 16:57:23  -185.391282c -5.23  -3.34
iter:  17 17:00:46  -185.392573c -5.33  -3.35
iter:  18 17:04:09  -185.390140c -5.49  -3.39
iter:  19 17:07:35  -185.389226c -5.47  -3.43
iter:  20 17:11:00  -185.388596c -5.80  -3.63
iter:  21 17:14:25  -185.389105c -5.76  -3.69
iter:  22 17:17:50  -185.388495c -6.15  -3.79
iter:  23 17:21:15  -185.389472c -5.99  -3.84
iter:  24 17:24:41  -185.388541c -6.38  -3.81
iter:  25 17:28:07  -185.388690c -6.80  -3.98
iter:  26 17:31:35  -185.388635c -6.75  -4.03c
iter:  27 17:35:02  -185.388904c -6.71  -4.09c
iter:  28 17:38:30  -185.388648c -6.89  -4.15c
iter:  29 17:42:00  -185.389034c -7.03  -4.20c
iter:  30 17:45:24  -185.388783c -7.14  -4.21c
iter:  31 17:48:51  -185.388921c -7.44c -4.28c

Converged after 31 iterations.

Dipole moment: (-31.823049, 0.252189, -0.028924) |e|*Ang

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

Kinetic:       -327.405946
Potential:      +51.822414
External:        +0.000000
XC:             +96.415504
Entropy (-ST):   -3.575811
Local:           -4.432988
--------------------------
Free energy:   -187.176827
Extrapolated:  -185.388921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44581    1.41842
  0   478     -0.44029    1.39539
  0   479     -0.43369    1.36721
  0   480     -0.41085    1.26454

  1   477     -0.39045    1.16738
  1   478     -0.36991    1.06615
  1   479     -0.36252    1.02929
  1   480     -0.35286    0.98100


Fermi level: -0.35666

No gap

Forces in eV/Ang:
  0 Au   -0.01063   -0.00917   -0.20440
  1 Pd    0.02623    0.07065    0.00273
  2 Pd    0.09604   -0.00189   -0.03121
  3 Pd   -0.02763   -0.01240    0.03512
  4 Au   -0.10220   -0.00157   -0.08296
  5 Pd    0.01691    0.00834   -0.02866
  6 Pd    0.02205    0.07046   -0.04755
  7 Pd    0.01680    0.04010   -0.19548
  8 Pd    0.11149   -0.00799    0.03961
  9 Pd   -0.01729    0.04253   -0.01177
 10 Pd   -0.12393    0.01195    0.01153
 11 Pd   -0.05128    0.10394    0.12736
 12 Au   -0.01636    0.04453    0.17473
 13 Pd   -0.04988   -0.04178    0.04658
 14 Au   -0.01142    0.01672    0.13651
 15 Pd   -0.01021    0.00530   -0.03689
 16 Pd   -0.00433    0.00052    0.09320
 17 Pd   -0.02847   -0.02732    0.04080
 18 Pd   -0.01694    0.01275    0.01135
 19 Pd    0.04843   -0.06119   -0.00514
 20 Pd    0.06404    0.00920   -0.11581
 21 Pd   -0.02175   -0.00414   -0.07682
 22 Pd   -0.04912    0.05391   -0.21414
 23 Pd   -0.08282   -0.08996   -0.03925
 24 Pd    0.04333   -0.13358    0.14037
 25 Au    0.14272   -0.10047    0.19739
 26 Au   -0.09983    0.08246    0.23456
 27 Pd   -0.05001    0.01264    0.02351
 28 Pd    0.06894   -0.03598   -0.03742
 29 Pd    0.03570    0.02383   -0.08029
 30 Au   -0.00167   -0.01769    0.13981
 31 Au    0.02870   -0.01188    0.16109
 32 Pd   -0.09320   -0.02410    0.03179
 33 Pd   -0.01853    0.03476    0.00066
 34 Au    0.00974   -0.03010   -0.20175
 35 Pd    0.01721    0.03361   -0.01870
 36 Pd    0.05189    0.03278   -0.06338
 37 Au    0.02787   -0.08667   -0.16519
 38 Pd    0.02409    0.01987   -0.05307
 39 Pd   -0.04605   -0.09003   -0.10259
 40 Au    0.11669    0.01576    0.12153
 41 Pd    0.04412   -0.09904    0.07012
 42 Au   -0.11345    0.10132    0.12790
 43 Pd    0.05490    0.11129   -0.03922
 44 Pd   -0.07025    0.04451   -0.07364
 45 Pd    0.06988    0.07709    0.01689
 46 Pd    0.07039    0.03080   -0.07352
 47 Au    0.01991   -0.05443    0.22761
 48 Pd    0.00471    0.04704   -0.00167
 49 Pd    0.03446   -0.02233    0.04525
 50 Pd    0.02387    0.04994    0.00612
 51 Pd   -0.05189   -0.06780    0.08753
 52 Pd   -0.04566    0.02970   -0.07377
 53 Pd   -0.00373    0.01045    0.00648
 54 Pd    0.00309   -0.07280   -0.04806
 55 Pd    0.11953    0.05684   -0.18058
 56 Pd    0.10755    0.00778   -0.05951
 57 Pd   -0.00776   -0.08766   -0.02242
 58 Pd   -0.07181   -0.08782    0.02182
 59 Pd   -0.08738    0.05380   -0.00196
 60 Pd   -0.02069    0.01025    0.01663
 61 Pd   -0.09474   -0.03859   -0.01463
 62 Pd   -0.04588   -0.04698   -0.00587
 63 Pd    0.01914   -0.01198   -0.08450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.739159   -0.009047    9.906591    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134432    2.482480   10.008046    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566673    0.000395   10.005780    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944937    2.450193   10.001485    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364007    3.277426   12.305660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952270    0.804059   12.318013    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523510    3.284943   12.312988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.168268    0.837657   12.281410    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.581111    1.668766   14.615800    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.935533    4.096922   14.624365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346503    1.629133   14.642897    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776464    4.092947   14.616921    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238073    4.905396   17.047633    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.765173    2.431833   16.964004    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.340238    4.895202   17.018336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958353    2.457612   16.937612    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535905    4.917567   10.021821    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953769    7.338229   10.009198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373413    4.927175    9.999466    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809513    7.351709   10.010102    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232473    8.194912   12.277733    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795407    5.743746   12.296437    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376291    8.157141   12.296037    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938532    5.741703   12.318390    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.334218    6.532385   14.608279    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.793258    9.007847   14.604753    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.238504    6.546536   14.601905    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.676529    9.025806   14.605874    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396006   -0.007081   16.936768    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.680719    7.378717   16.954587    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.567621    0.026391   17.041585    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.772830    7.382842   17.067810    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351512   -0.008303   10.010546    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793266    2.470285    9.994181    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.827216   -0.011158    9.905153    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285928    2.499592    9.988702    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722490    3.313435   12.295682    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.285161    0.817394   12.304349    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224608    3.308917   12.297035    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.756675    0.793857   12.311622    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.168977    1.632259   14.644221    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660207    4.110673   14.601138    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.732842    1.671297   14.645228    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141291    4.127576   14.617813    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514681    4.920711   16.930244    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.145705    2.488871   16.961788    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.733287    4.932816   16.938329    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.297368    2.449592   17.066729    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219749    4.922177   10.012160    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639754    7.369407   10.019651    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706526    4.920659   10.012933    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.106948    7.350817   10.020242    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520657    8.157908   12.334129    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119970    5.734043   12.325446    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052550    8.183461   12.317957    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.656255    5.734541   12.282797    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.088928    6.556467   14.615168    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458178    8.980831   14.624260    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530014    6.545325   14.627838    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.923699    8.968746   14.639593    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678549   -0.005668   16.981382    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.921852    7.379818   16.941722    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.850020   -0.031316   16.953325    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121756    7.369038   16.923681    ( 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 17:53:54  -189.555435  -1.99
iter:   2 17:57:19  -198.597399  -1.81  -2.03
iter:   3 18:00:43  -187.286108  -2.23  -1.81
iter:   4 18:04:06  -185.789100  -3.06  -2.24
iter:   5 18:07:31  -185.525046  -3.53  -2.57
iter:   6 18:10:59  -185.481451c -3.94  -2.82
iter:   7 18:14:25  -185.468333c -4.32  -2.96
iter:   8 18:17:45  -185.459119c -4.29  -3.06
iter:   9 18:21:07  -185.462324c -4.63  -3.19
iter:  10 18:24:29  -185.455881c -5.04  -3.20
iter:  11 18:27:51  -185.455344c -5.38  -3.33
iter:  12 18:31:17  -185.454151c -5.68  -3.40
iter:  13 18:34:41  -185.453078c -5.32  -3.47
iter:  14 18:38:06  -185.452706c -5.62  -3.59
iter:  15 18:41:28  -185.453201c -6.07  -3.65
iter:  16 18:44:51  -185.452626c -6.15  -3.69
iter:  17 18:48:15  -185.452654c -6.02  -3.67
iter:  18 18:51:38  -185.452622c -6.12  -3.84
iter:  19 18:55:02  -185.452224c -6.21  -3.89
iter:  20 18:58:25  -185.452182c -6.47  -4.01c
iter:  21 19:01:49  -185.452482c -6.66  -4.12c
iter:  22 19:05:12  -185.452164c -6.97  -4.17c
iter:  23 19:08:36  -185.452290c -6.85  -4.20c
iter:  24 19:11:59  -185.452324c -6.93  -4.34c
iter:  25 19:15:24  -185.452275c -7.53c -4.45c

Converged after 25 iterations.

Dipole moment: (-33.033552, 0.797290, -0.034705) |e|*Ang

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

Kinetic:       -331.413056
Potential:      +55.121781
External:        +0.000000
XC:             +97.125261
Entropy (-ST):   -3.579917
Local:           -4.496302
--------------------------
Free energy:   -187.242233
Extrapolated:  -185.452275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45142    1.42329
  0   478     -0.44409    1.39273
  0   479     -0.43686    1.36174
  0   480     -0.41378    1.25757

  1   477     -0.39421    1.16412
  1   478     -0.37557    1.07233
  1   479     -0.36770    1.03308
  1   480     -0.35737    0.98145


Fermi level: -0.36108

No gap

Forces in eV/Ang:
  0 Au   -0.01528    0.00894   -0.14779
  1 Pd   -0.00262    0.02327   -0.06421
  2 Pd    0.01334   -0.00544   -0.09817
  3 Pd   -0.01094    0.00278   -0.02636
  4 Au    0.03282   -0.01350    0.03268
  5 Pd    0.00729    0.01501    0.00606
  6 Pd    0.01071    0.00306    0.01505
  7 Pd   -0.07857   -0.01822    0.01564
  8 Pd   -0.10766   -0.05689    0.00860
  9 Pd    0.04197    0.02811    0.01612
 10 Pd    0.07600    0.03536   -0.04980
 11 Pd    0.00873    0.02096    0.09232
 12 Au    0.00428   -0.00362    0.08287
 13 Pd    0.00471    0.00733    0.03651
 14 Au    0.00491    0.02226    0.10126
 15 Pd   -0.00714    0.01809    0.02433
 16 Pd    0.00039    0.00220   -0.00034
 17 Pd   -0.03333    0.01688   -0.01487
 18 Pd   -0.01863   -0.00831   -0.03462
 19 Pd    0.02461   -0.00569   -0.07269
 20 Pd   -0.02393   -0.01692    0.05597
 21 Pd    0.00827    0.00338    0.06464
 22 Pd    0.00947    0.06998   -0.01693
 23 Pd   -0.01105   -0.00746    0.03138
 24 Pd    0.03420    0.01375    0.08286
 25 Au   -0.02503    0.04216    0.04731
 26 Au    0.01258   -0.03976    0.07757
 27 Pd   -0.07280   -0.03442    0.02662
 28 Pd    0.02073   -0.02515   -0.00378
 29 Pd   -0.00412    0.01030   -0.05626
 30 Au   -0.02079   -0.02480    0.07546
 31 Au    0.00437   -0.00579    0.10846
 32 Pd   -0.00756   -0.01603   -0.02764
 33 Pd   -0.00611    0.00012   -0.00381
 34 Au    0.01340   -0.00750   -0.11414
 35 Pd    0.01331   -0.02520   -0.03162
 36 Pd    0.00044   -0.06440    0.02567
 37 Au    0.00764   -0.01487   -0.07740
 38 Pd   -0.01611   -0.05088    0.05755
 39 Pd    0.06594   -0.00238   -0.02582
 40 Au    0.02848    0.03157   -0.01325
 41 Pd   -0.05500    0.01958    0.08378
 42 Au    0.01690   -0.06249   -0.00489
 43 Pd    0.00167   -0.04578   -0.05088
 44 Pd    0.00972    0.01954    0.01060
 45 Pd    0.03274    0.02336    0.00290
 46 Pd   -0.02589   -0.00526   -0.03774
 47 Au   -0.01553    0.00546    0.14766
 48 Pd   -0.00110    0.01690   -0.06426
 49 Pd    0.02160   -0.00530   -0.08094
 50 Pd    0.02882    0.01587   -0.08950
 51 Pd   -0.00985   -0.01234    0.00766
 52 Pd    0.00239    0.05976   -0.07582
 53 Pd    0.01758    0.01071   -0.00627
 54 Pd   -0.00835   -0.01762    0.00213
 55 Pd   -0.02095    0.03100    0.07922
 56 Pd   -0.09408   -0.01711   -0.06388
 57 Pd    0.00301    0.04213   -0.06286
 58 Pd    0.05309   -0.00172   -0.04265
 59 Pd    0.06217    0.04001   -0.06616
 60 Pd    0.01666   -0.00646   -0.01548
 61 Pd   -0.00908   -0.03822    0.00587
 62 Pd   -0.01805    0.00110    0.02914
 63 Pd   -0.00113    0.00010    0.00966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.739237   -0.008796    9.879183    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135596    2.488414   10.001338    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572268   -0.000246    9.994208    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942194    2.449768    9.999540    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364214    3.275915   12.306489    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953188    0.805123   12.317995    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524387    3.287653   12.313193    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.162534    0.837725   12.275934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.574301    1.663866   14.616821    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938497    4.101302   14.625341    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.350005    1.632922   14.638116    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774965    4.097943   14.629790    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.239428    4.905652   17.067142    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.762620    2.430097   16.970130    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.338389    4.897053   17.037238    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957264    2.459806   16.938636    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535613    4.917988   10.025512    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948980    7.337485   10.009135    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370639    4.927282    9.995838    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814342    7.348276   10.002344    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232487    8.193460   12.278727    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795718    5.744574   12.300510    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375984    8.164545   12.287216    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.933935    5.738895   12.320963    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.336797    6.529192   14.619941    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794101    9.009763   14.613739    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.238583    6.543899   14.615136    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.669410    9.023140   14.607933    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.401244   -0.011279   16.934563    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.683872    7.380888   16.946328    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.566806    0.024614   17.058980    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.772776    7.382477   17.090976    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.346704   -0.011225   10.008879    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791921    2.471960    9.993440    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.826866   -0.013440    9.881525    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288026    2.500039    9.984000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725072    3.309144   12.295682    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.286862    0.813298   12.290497    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223989    3.305548   12.300979    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.760644    0.789749   12.305669    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.172720    1.635901   14.646580    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656694    4.111076   14.610618    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.733434    1.668838   14.648757    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.144094    4.127205   14.610133    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.512475    4.924443   16.928320    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.152660    2.495348   16.963205    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.734009    4.934069   16.931419    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.296935    2.448309   17.096034    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220028    4.925761   10.005562    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643458    7.368058   10.012853    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710654    4.924120   10.003743    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.103651    7.346407   10.024594    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518620    8.163554   12.324586    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121791    5.735540   12.325399    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051701    8.179085   12.316973    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.658375    5.739595   12.284963    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.083272    6.554943   14.605330    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457577    8.981561   14.616044    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533519    6.542345   14.623287    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.926393    8.972343   14.632420    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678531   -0.006441   16.981829    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.916216    7.374913   16.941496    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845925   -0.034221   16.956611    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122182    7.368555   16.920990    ( 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 19:20:27  -185.934619  -2.71
iter:   2 19:23:52  -186.060472  -2.88  -2.49
iter:   3 19:27:17  -186.200759c -3.17  -2.47
iter:   4 19:30:45  -185.500321  -3.80  -2.39
iter:   5 19:34:06  -185.491751  -4.65  -3.13
iter:   6 19:36:59  -185.487335c -4.65  -3.23
iter:   7 19:39:55  -185.485189c -5.22  -3.36
iter:   8 19:42:46  -185.483951c -5.19  -3.47
iter:   9 19:45:39  -185.484377c -5.73  -3.60
iter:  10 19:48:33  -185.484619c -5.74  -3.65
iter:  11 19:51:29  -185.483928c -5.84  -3.55
iter:  12 19:54:24  -185.483472c -5.98  -3.72
iter:  13 19:57:19  -185.482982c -6.12  -3.94
iter:  14 20:00:15  -185.482992c -6.61  -4.01c
iter:  15 20:03:15  -185.483053c -6.86  -4.10c
iter:  16 20:06:18  -185.482729c -6.83  -4.16c
iter:  17 20:09:24  -185.482866c -6.80  -4.08c
iter:  18 20:12:41  -185.482715c -6.96  -4.22c
iter:  19 20:15:55  -185.482650c -7.31  -4.38c
iter:  20 20:19:10  -185.482688c -7.35  -4.44c
iter:  21 20:22:25  -185.482740c -7.36  -4.53c
iter:  22 20:25:38  -185.482619c -7.61c -4.60c

Converged after 22 iterations.

Dipole moment: (-31.926693, 1.582368, -0.038213) |e|*Ang

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

Kinetic:       -336.196355
Potential:      +59.075804
External:        +0.000000
XC:             +97.948296
Entropy (-ST):   -3.573795
Local:           -4.523468
--------------------------
Free energy:   -187.269517
Extrapolated:  -185.482619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45370    1.41980
  0   478     -0.44815    1.39668
  0   479     -0.43883    1.35671
  0   480     -0.41623    1.25436

  1   477     -0.39578    1.15653
  1   478     -0.37841    1.07086
  1   479     -0.37133    1.03557
  1   480     -0.36011    0.97948


Fermi level: -0.36421

No gap

Forces in eV/Ang:
  0 Au    0.00907    0.00419   -0.08653
  1 Pd   -0.01246   -0.01634   -0.04899
  2 Pd   -0.04170   -0.00511   -0.04642
  3 Pd    0.00360    0.00617   -0.01859
  4 Au    0.05820    0.01114    0.03166
  5 Pd   -0.01798   -0.00301    0.00850
  6 Pd    0.01056   -0.04951    0.01503
  7 Pd   -0.04784   -0.04176   -0.00549
  8 Pd   -0.05136   -0.03608    0.01479
  9 Pd    0.04516   -0.02454    0.04810
 10 Pd    0.05357    0.00775   -0.01455
 11 Pd    0.02154   -0.01039    0.07232
 12 Au   -0.00148   -0.01286    0.05950
 13 Pd    0.01828    0.02004    0.02304
 14 Au    0.01636    0.00619    0.07037
 15 Pd    0.00646   -0.00379    0.00386
 16 Pd    0.00572    0.00250   -0.03132
 17 Pd   -0.00419    0.02294   -0.02369
 18 Pd   -0.00657   -0.00533   -0.00093
 19 Pd   -0.00380    0.02096   -0.03917
 20 Pd   -0.05207   -0.00269    0.05171
 21 Pd    0.00213    0.00394    0.06510
 22 Pd    0.03833    0.01821    0.02222
 23 Pd    0.06367    0.04692    0.03053
 24 Pd    0.04354    0.07902    0.03832
 25 Au   -0.03778   -0.01461    0.00783
 26 Au   -0.03689   -0.02843    0.03028
 27 Pd   -0.03878    0.01284    0.01686
 28 Pd   -0.02059    0.00740   -0.01790
 29 Pd   -0.01796   -0.00380   -0.00805
 30 Au   -0.00424   -0.00323    0.03791
 31 Au   -0.00286   -0.00227    0.06457
 32 Pd    0.03816   -0.00217   -0.02636
 33 Pd    0.00922   -0.01432    0.00410
 34 Au   -0.00345    0.01041   -0.07161
 35 Pd    0.00040   -0.01545   -0.02196
 36 Pd   -0.04475   -0.03237    0.01919
 37 Au   -0.00545    0.01842   -0.04655
 38 Pd   -0.00188   -0.01651    0.04514
 39 Pd    0.07060    0.02468   -0.02766
 40 Au    0.03700    0.01463   -0.00154
 41 Pd   -0.04448   -0.01766    0.06472
 42 Au   -0.03808   -0.02219    0.00506
 43 Pd   -0.02815   -0.06256   -0.01419
 44 Pd    0.02402    0.00287    0.01611
 45 Pd   -0.01286   -0.00871   -0.00443
 46 Pd   -0.04015   -0.01662   -0.02223
 47 Au   -0.00128   -0.00220    0.05686
 48 Pd    0.00828   -0.01410   -0.00956
 49 Pd   -0.00163   -0.00401   -0.06583
 50 Pd   -0.00314   -0.01554   -0.04436
 51 Pd    0.01090    0.02091   -0.03370
 52 Pd    0.03065    0.04144   -0.04369
 53 Pd   -0.00347   -0.00869   -0.01756
 54 Pd   -0.02626    0.03526    0.00102
 55 Pd   -0.06119   -0.04611    0.05935
 56 Pd   -0.04471   -0.01101   -0.01459
 57 Pd    0.01462    0.04437   -0.03478
 58 Pd    0.02913    0.06237   -0.03799
 59 Pd    0.04902    0.01553   -0.04277
 60 Pd    0.00265   -0.00488   -0.00511
 61 Pd    0.02680    0.00429   -0.00074
 62 Pd    0.01846    0.01920   -0.00235
 63 Pd   -0.01099   -0.00289   -0.01405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.741487   -0.008376    9.842334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135038    2.491123    9.989541    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571084   -0.001505    9.979343    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.940333    2.450127    9.996145    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.371588    3.276980   12.310162    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950853    0.805016   12.318802    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526787    3.282508   12.314678    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.152752    0.832000   12.266592    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565381    1.655569   14.620393    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946883    4.100521   14.633605    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357459    1.636379   14.633501    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776159    4.101249   14.651761    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.240106    4.904396   17.094441    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.762436    2.430980   16.978839    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.339004    4.899037   17.064461    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957529    2.460487   16.938686    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536237    4.918727   10.024873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944861    7.339540   10.006219    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367506    4.927028    9.993944    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.817789    7.348062    9.991520    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225503    8.192507   12.284476    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795731    5.745847   12.311599    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381209    8.172134   12.280707    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.939900    5.743490   12.326723    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.345610    6.537360   14.635524    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791341    9.005920   14.623875    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.230575    6.539347   14.632232    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.658763    9.024546   14.611812    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402646   -0.013320   16.929088    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.684507    7.382142   16.938663    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.566276    0.023322   17.080468    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.772354    7.381875   17.121322    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.347806   -0.013958   10.004451    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792262    2.471549    9.993609    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.825392   -0.013881    9.849328    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289703    2.499451    9.976955    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720527    3.302919   12.296976    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.287548    0.812153   12.270805    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224125    3.302132   12.309147    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772865    0.789013   12.295168    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.182688    1.640618   14.650687    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648832    4.106344   14.627719    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.725357    1.666854   14.654808    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142583    4.119661   14.602201    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513132    4.928156   16.927819    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.156494    2.499966   16.963891    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.729927    4.933069   16.921826    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.297281    2.445776   17.129940    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221826    4.926586   10.000571    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.646156    7.366049    9.999395    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.713035    4.924660    9.991578    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102162    7.345475   10.023738    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.521221    8.173612   12.310594    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122082    5.735119   12.322731    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046819    8.180842   12.315519    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652393    5.735810   12.291281    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.075915    6.552490   14.595610    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459251    8.986796   14.604841    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538518    6.549159   14.614659    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.933377    8.977201   14.621272    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.677914   -0.007600   16.982340    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.914619    7.372253   16.940691    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845415   -0.034382   16.957942    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120997    7.367443   16.914495    ( 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 20:30:23  -186.187668  -2.43
iter:   2 20:33:34  -186.766479  -2.65  -2.38
iter:   3 20:36:44  -186.388314  -2.94  -2.29
iter:   4 20:39:56  -185.531526  -3.73  -2.36
iter:   5 20:43:07  -185.523647  -4.32  -3.03
iter:   6 20:46:21  -185.514429c -4.59  -3.11
iter:   7 20:49:34  -185.511355c -4.73  -3.24
iter:   8 20:52:52  -185.510548c -5.19  -3.38
iter:   9 20:56:09  -185.509597c -5.46  -3.44
iter:  10 20:59:26  -185.519170c -5.26  -3.54
iter:  11 21:02:44  -185.509468c -5.40  -3.31
iter:  12 21:06:01  -185.508895c -5.98  -3.73
iter:  13 21:09:15  -185.508828c -6.27  -3.84
iter:  14 21:12:29  -185.508575c -6.36  -3.90
iter:  15 21:15:45  -185.508323c -6.48  -4.00c
iter:  16 21:19:00  -185.508912c -6.50  -4.06c
iter:  17 21:22:17  -185.508200c -6.74  -3.94
iter:  18 21:25:31  -185.508185c -6.88  -4.16c
iter:  19 21:28:46  -185.508237c -7.04  -4.27c
iter:  20 21:32:02  -185.508192c -6.80  -4.37c
iter:  21 21:35:16  -185.508207c -7.40c -4.53c

Converged after 21 iterations.

Dipole moment: (-31.249010, 2.079228, -0.037772) |e|*Ang

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

Kinetic:       -342.343795
Potential:      +64.122619
External:        +0.000000
XC:             +99.036366
Entropy (-ST):   -3.563553
Local:           -4.541621
--------------------------
Free energy:   -187.289984
Extrapolated:  -185.508207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45682    1.41569
  0   478     -0.45324    1.40077
  0   479     -0.44237    1.35419
  0   480     -0.41939    1.24993

  1   477     -0.39862    1.15034
  1   478     -0.38138    1.06518
  1   479     -0.37611    1.03890
  1   480     -0.36427    0.97974


Fermi level: -0.36833

No gap

Forces in eV/Ang:
  0 Au   -0.00240   -0.00304   -0.02011
  1 Pd   -0.01029   -0.02871   -0.00868
  2 Pd   -0.03080   -0.00708    0.01547
  3 Pd    0.01721   -0.00055    0.01130
  4 Au    0.02419    0.01418    0.02048
  5 Pd   -0.00857   -0.00649   -0.01930
  6 Pd    0.01118   -0.03869   -0.00220
  7 Pd   -0.01048   -0.02274   -0.00563
  8 Pd   -0.00442   -0.00962    0.00523
  9 Pd    0.00939   -0.01054    0.03124
 10 Pd    0.02208   -0.02698    0.00264
 11 Pd    0.00711   -0.03160    0.03642
 12 Au   -0.00399   -0.00861    0.04233
 13 Pd    0.02258    0.00559    0.01305
 14 Au    0.00764   -0.00184    0.02866
 15 Pd    0.01429   -0.01719   -0.00507
 16 Pd    0.00608   -0.00086   -0.01352
 17 Pd    0.02888    0.01764   -0.02635
 18 Pd    0.01490    0.00546    0.03581
 19 Pd   -0.01743    0.01216    0.01022
 20 Pd   -0.01052   -0.01114   -0.00578
 21 Pd    0.00368   -0.00055    0.01486
 22 Pd    0.03043   -0.01891    0.00242
 23 Pd    0.06148    0.03734    0.01896
 24 Pd   -0.00479    0.03736    0.01382
 25 Au   -0.02130    0.01719   -0.00460
 26 Au   -0.00196   -0.01442   -0.00547
 27 Pd    0.01064    0.02026   -0.00214
 28 Pd   -0.02985    0.02714   -0.02713
 29 Pd   -0.02381   -0.01373    0.03302
 30 Au   -0.00409    0.00899   -0.00433
 31 Au    0.00275    0.00705    0.03270
 32 Pd    0.02341    0.01101   -0.01274
 33 Pd    0.01330   -0.00645   -0.00068
 34 Au    0.00894    0.01801   -0.03190
 35 Pd   -0.00917    0.00151   -0.02442
 36 Pd   -0.03140    0.01018   -0.01130
 37 Au    0.00294    0.02350   -0.02148
 38 Pd    0.00117    0.01918    0.01388
 39 Pd    0.01716    0.04070   -0.01378
 40 Au   -0.01537   -0.02253    0.00490
 41 Pd   -0.02145   -0.00105    0.02574
 42 Au   -0.01040   -0.02105   -0.01646
 43 Pd   -0.00243   -0.01027    0.01433
 44 Pd    0.01435   -0.00621   -0.01585
 45 Pd   -0.03726   -0.02760   -0.00688
 46 Pd   -0.01458   -0.01487    0.00239
 47 Au    0.00484   -0.00441   -0.00657
 48 Pd    0.00013   -0.02509    0.04553
 49 Pd   -0.02537    0.00008    0.00755
 50 Pd   -0.02226   -0.02684    0.02359
 51 Pd    0.01243    0.02559   -0.04578
 52 Pd    0.02208   -0.00743   -0.02232
 53 Pd   -0.00496   -0.01617   -0.02829
 54 Pd   -0.03603    0.03381   -0.01667
 55 Pd   -0.05095   -0.04419    0.00830
 56 Pd    0.00195    0.00527    0.00656
 57 Pd    0.00677    0.02763   -0.00814
 58 Pd   -0.00935    0.03230   -0.02276
 59 Pd   -0.00119    0.00393   -0.01373
 60 Pd   -0.00056   -0.00405    0.01426
 61 Pd    0.03065    0.03514   -0.00956
 62 Pd    0.02705    0.01415   -0.03620
 63 Pd   -0.00976    0.00074   -0.04994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.741238   -0.008594    9.826514    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133892    2.489422    9.984647    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568450   -0.002813    9.975715    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941564    2.450019    9.996647    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375782    3.278590   12.313472    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949700    0.804581   12.316315    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529069    3.277499   12.314567    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147946    0.828098   12.262531    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561574    1.651392   14.622200    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950393    4.100303   14.639325    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362329    1.634544   14.631789    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776876    4.099352   14.664052    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.239818    4.903354   17.109376    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.764757    2.431463   16.983628    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.339869    4.899821   17.077553    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959115    2.458955   16.938288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537071    4.918827   10.024108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946628    7.342159   10.002350    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368176    4.927668    9.997379    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.817409    7.348670    9.988929    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223056    8.190517   12.284869    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796229    5.746110   12.316346    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385799    8.173315   12.277103    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947566    5.748014   12.330678    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.347597    6.542458   14.643614    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.788818    9.007729   14.628177    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.228515    6.536343   14.638827    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.656020    9.026631   14.613010    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.400445   -0.011289   16.924063    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.682083    7.381157   16.939233    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.565215    0.023545   17.087751    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.772907    7.382474   17.136264    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.349672   -0.013756   10.001643    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793658    2.471093    9.993400    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.826551   -0.012218    9.833755    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289374    2.499443    9.971408    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716379    3.301902   12.295682    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.288569    0.813679   12.260685    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224136    3.302985   12.313323    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778320    0.793019   12.289789    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.184052    1.639519   14.652930    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643750    4.105097   14.636865    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.722223    1.663202   14.654910    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142772    4.117090   14.600737    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514500    4.929039   16.925089    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.154136    2.498837   16.963447    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.727528    4.931255   16.918598    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.297808    2.444333   17.142197    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222189    4.924493   10.003836    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644335    7.365324    9.996363    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711659    4.922280    9.990143    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102611    7.347441   10.018905    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523991    8.176147   12.302496    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121961    5.733371   12.318549    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041110    8.184207   12.312687    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645541    5.730945   12.293660    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073523    6.552369   14.592228    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460327    8.991398   14.599775    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538894    6.553477   14.609193    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.935076    8.979964   14.615706    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.677857   -0.008444   16.984206    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.916848    7.374912   16.939277    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847743   -0.033236   16.954273    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119700    7.367215   16.906157    ( 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 21:39:56  -185.778773  -2.96
iter:   2 21:43:07  -185.900057  -3.09  -2.61
iter:   3 21:46:21  -185.917478c -3.42  -2.56
iter:   4 21:49:36  -185.522201c -4.06  -2.52
iter:   5 21:52:51  -185.519902c -4.86  -3.29
iter:   6 21:56:04  -185.517159c -5.11  -3.38
iter:   7 21:59:18  -185.515768c -5.28  -3.50
iter:   8 22:02:32  -185.515718c -5.63  -3.63
iter:   9 22:05:44  -185.515453c -6.03  -3.72
iter:  10 22:08:58  -185.516309c -5.82  -3.79
iter:  11 22:12:12  -185.515697c -5.93  -3.59
iter:  12 22:15:25  -185.515204c -6.45  -3.99
iter:  13 22:18:39  -185.515169c -6.72  -4.09c
iter:  14 22:21:52  -185.515189c -6.99  -4.12c
iter:  15 22:25:05  -185.515080c -7.03  -4.19c
iter:  16 22:28:19  -185.514950c -6.94  -4.28c
iter:  17 22:31:33  -185.515149c -7.09  -4.17c
iter:  18 22:34:43  -185.514951c -7.21  -4.39c
iter:  19 22:37:57  -185.514963c -7.56c -4.53c

Converged after 19 iterations.

Dipole moment: (-31.005068, 2.135871, -0.038204) |e|*Ang

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

Kinetic:       -345.118629
Potential:      +66.439996
External:        +0.000000
XC:             +99.488060
Entropy (-ST):   -3.560068
Local:           -4.544356
--------------------------
Free energy:   -187.294997
Extrapolated:  -185.514963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45930    1.41729
  0   478     -0.45540    1.40108
  0   479     -0.44448    1.35428
  0   480     -0.42071    1.24633

  1   477     -0.40103    1.15188
  1   478     -0.38260    1.06084
  1   479     -0.37838    1.03983
  1   480     -0.36664    0.98114


Fermi level: -0.37041

No gap

Forces in eV/Ang:
  0 Au   -0.00276   -0.00238    0.01060
  1 Pd   -0.00049   -0.02347    0.01569
  2 Pd   -0.01765   -0.00323    0.03303
  3 Pd    0.01685    0.00472    0.01886
  4 Au   -0.00750    0.00779    0.02146
  5 Pd   -0.00193   -0.00132   -0.00979
  6 Pd    0.00203   -0.00560    0.00229
  7 Pd    0.01226   -0.00364   -0.00417
  8 Pd    0.02883    0.01897   -0.00984
  9 Pd   -0.00613   -0.00383    0.00621
 10 Pd   -0.01962   -0.01742    0.00104
 11 Pd   -0.00767   -0.01639    0.01570
 12 Au   -0.00260   -0.00267    0.02223
 13 Pd    0.01618   -0.00382    0.00851
 14 Au   -0.00438   -0.00045   -0.00090
 15 Pd    0.00606   -0.01030   -0.00890
 16 Pd    0.00971   -0.00197    0.00834
 17 Pd    0.02642    0.00382   -0.01800
 18 Pd    0.01374    0.00303    0.03480
 19 Pd   -0.01496    0.00181    0.01838
 20 Pd    0.00666   -0.00609    0.00385
 21 Pd    0.00204    0.00079    0.01568
 22 Pd    0.00980   -0.01423    0.00727
 23 Pd    0.01492    0.00875    0.00521
 24 Pd   -0.00821    0.00183    0.00406
 25 Au    0.01273   -0.01690   -0.01517
 26 Au   -0.00469    0.01725   -0.00747
 27 Pd    0.01483   -0.00053   -0.01651
 28 Pd   -0.01675    0.01102   -0.01110
 29 Pd   -0.01075   -0.00800    0.03792
 30 Au    0.00040    0.00775   -0.01777
 31 Au    0.00701    0.00492    0.00255
 32 Pd    0.01476    0.01026   -0.00574
 33 Pd    0.00550    0.00233   -0.00429
 34 Au    0.00590    0.00989    0.00002
 35 Pd   -0.01002    0.00403   -0.02160
 36 Pd    0.00121    0.02125    0.00340
 37 Au   -0.00561    0.00751   -0.00469
 38 Pd    0.00146    0.00756    0.01262
 39 Pd   -0.00362    0.01445   -0.01183
 40 Au   -0.00590   -0.01011   -0.01121
 41 Pd    0.00794   -0.01078    0.00071
 42 Au   -0.01277    0.02306   -0.02455
 43 Pd   -0.00188    0.00654    0.00249
 44 Pd    0.00547   -0.00374   -0.01921
 45 Pd   -0.02809   -0.02035   -0.00851
 46 Pd    0.00577   -0.00486    0.01651
 47 Au    0.00631   -0.00185   -0.03455
 48 Pd   -0.00929   -0.01493    0.03758
 49 Pd   -0.01953   -0.00504    0.02919
 50 Pd   -0.01510   -0.00864    0.03913
 51 Pd    0.00568    0.01610   -0.02633
 52 Pd   -0.00493   -0.01678   -0.01310
 53 Pd   -0.00221   -0.00198   -0.01734
 54 Pd    0.00039    0.00602   -0.01428
 55 Pd   -0.00372   -0.00863    0.00445
 56 Pd    0.01599    0.01032   -0.00496
 57 Pd   -0.00554   -0.00904   -0.01862
 58 Pd   -0.02030    0.00603   -0.01811
 59 Pd   -0.02202   -0.01014   -0.01660
 60 Pd   -0.00205    0.00073    0.02194
 61 Pd    0.01037    0.02595   -0.00886
 62 Pd    0.00984   -0.00279   -0.02431
 63 Pd   -0.00385    0.00775   -0.04026

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.380    58.379   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    328.492   328.492   1.0% |
Hamiltonian:                                39.022     0.157   0.0% |
 Atomic:                                     6.694     4.209   0.0% |
  XC Correction:                             2.485     2.485   0.0% |
 Calculate atomic Hamiltonians:             24.259    24.259   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.120     0.120   0.0% |
 XC 3D grid:                                 7.787     7.787   0.0% |
LCAO initialization:                       279.810     0.470   0.0% |
 LCAO eigensolver:                          13.547     0.007   0.0% |
  Calculate projections:                     0.225     0.225   0.0% |
  DenseAtomicCorrection:                     0.220     0.220   0.0% |
  Distribute overlap matrix:                 0.029     0.029   0.0% |
  Orbital Layouts:                           3.215     3.215   0.0% |
  Potential matrix:                          9.707     9.707   0.0% |
  Sum over cells:                            0.144     0.144   0.0% |
 LCAO to grid:                             262.582   262.582   0.8% |
 Set positions (LCAO WFS):                   3.211     0.773   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.717     1.717   0.0% |
  ST tci:                                    0.583     0.583   0.0% |
  mktci:                                     0.132     0.132   0.0% |
PWDescriptor:                                0.718     0.718   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               30923.727   667.494   2.1% ||
 Davidson:                               27510.089  6176.679  19.5% |-------|
  Apply H:                                1807.757  1776.343   5.6% |-|
   HMM T:                                   31.414    31.414   0.1% |
  Subspace diag:                          4255.313     0.051   0.0% |
   calc_h_matrix:                         2731.188   879.877   2.8% ||
    Apply H:                              1851.311  1817.623   5.7% |-|
     HMM T:                                 33.689    33.689   0.1% |
   diagonalize:                             87.178    87.178   0.3% |
   rotate_psi:                            1436.895  1436.895   4.5% |-|
  calc. matrices:                         9418.145  5776.078  18.2% |------|
   Apply H:                               3642.067  3578.380  11.3% |----|
    HMM T:                                  63.686    63.686   0.2% |
  diagonalize:                            2938.611  2938.611   9.3% |---|
  rotate_psi:                             2913.584  2913.584   9.2% |---|
 Density:                                 1649.572     0.010   0.0% |
  Atomic density matrices:                   4.154     4.154   0.0% |
  Mix:                                     649.846   649.846   2.0% ||
  Multipole moments:                         0.263     0.263   0.0% |
  Pseudo density:                          995.300   995.289   3.1% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              991.613     3.268   0.0% |
  Atomic:                                  230.630   172.524   0.5% |
   XC Correction:                           58.106    58.106   0.2% |
  Calculate atomic Hamiltonians:           571.839   571.839   1.8% ||
  Communicate:                               1.497     1.497   0.0% |
  Poisson:                                   2.441     2.441   0.0% |
  XC 3D grid:                              181.938   181.938   0.6% |
 Orthonormalize:                           104.960     0.003   0.0% |
  calc_s_matrix:                            17.363    17.363   0.1% |
  inverse-cholesky:                          1.758     1.758   0.0% |
  projections:                              57.644    57.644   0.2% |
  rotate_psi_s:                             28.191    28.191   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     117.905   117.905   0.4% |
-------------------------------------------------------------------
Total:                                             31748.129 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 22:38:51 2023
