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

User:   lacmarco@node499.cluster
Date:   Mon Mar 27 17:03:37 2023
Arch:   x86_64
Pid:    36801
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.16 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au    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 Au     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 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 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 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 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 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:11:31  -239.286032
iter:   2 17:14:23  -223.378471  -1.33  -1.20
iter:   3 17:17:09  -246.801352  -1.21  -1.26
iter:   4 17:19:59  -205.321492  -1.10  -1.23
iter:   5 17:22:49  -199.206554  -0.82  -1.44
iter:   6 17:25:37  -190.871388  -1.94  -1.75
iter:   7 17:28:27  -187.779015  -2.29  -1.80
iter:   8 17:31:16  -187.136269  -2.14  -1.86
iter:   9 17:34:05  -188.311634  -2.11  -1.92
iter:  10 17:36:55  -185.279444  -2.67  -1.93
iter:  11 17:39:43  -185.192667  -2.95  -2.06
iter:  12 17:42:34  -185.040329c -2.96  -2.15
iter:  13 17:45:25  -184.965595c -3.15  -2.23
iter:  14 17:48:18  -184.923349c -3.45  -2.40
iter:  15 17:51:10  -185.367126c -3.35  -2.47
iter:  16 17:54:00  -184.841987  -3.60  -2.36
iter:  17 17:56:52  -184.778185  -3.56  -2.62
iter:  18 17:59:42  -184.747948c -4.10  -2.83
iter:  19 18:02:34  -184.737910c -4.03  -2.92
iter:  20 18:05:22  -184.734150c -4.66  -3.08
iter:  21 18:08:11  -184.746136c -4.63  -3.15
iter:  22 18:11:01  -184.734704c -5.03  -3.02
iter:  23 18:13:53  -184.730908c -4.95  -3.18
iter:  24 18:16:44  -184.729780c -5.27  -3.30
iter:  25 18:19:35  -184.729984c -5.26  -3.34
iter:  26 18:22:26  -184.729758c -5.68  -3.46
iter:  27 18:25:19  -184.730012c -5.88  -3.53
iter:  28 18:28:13  -184.732662c -5.69  -3.52
iter:  29 18:31:06  -184.729833c -5.73  -3.46
iter:  30 18:34:00  -184.729552c -6.03  -3.72
iter:  31 18:36:54  -184.729814c -6.39  -3.77
iter:  32 18:39:47  -184.729861c -6.35  -3.83
iter:  33 18:42:40  -184.729684c -6.46  -3.89
iter:  34 18:45:33  -184.730153c -6.39  -3.87
iter:  35 18:48:26  -184.729561c -6.58  -3.87
iter:  36 18:51:19  -184.729371c -6.97  -4.07c
iter:  37 18:54:11  -184.729380c -7.26  -4.10c
iter:  38 18:57:05  -184.729135c -6.90  -4.16c
iter:  39 19:00:00  -184.728934c -7.13  -4.30c
iter:  40 19:02:51  -184.729061c -7.06  -4.20c
iter:  41 19:05:45  -184.728837c -7.41c -4.32c

Converged after 41 iterations.

Dipole moment: (-32.526092, 0.002816, -0.008603) |e|*Ang

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

Kinetic:       -307.831296
Potential:      +36.799081
External:        +0.000000
XC:             +92.543994
Entropy (-ST):   -3.529861
Local:           -4.475686
--------------------------
Free energy:   -186.493768
Extrapolated:  -184.728837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44513    1.42135
  0   478     -0.43532    1.38021
  0   479     -0.42429    1.33207
  0   480     -0.40268    1.23278

  1   477     -0.38543    1.14971
  1   478     -0.37045    1.07580
  1   479     -0.35732    1.01029
  1   480     -0.34606    0.95407


Fermi level: -0.35526

No gap

Forces in eV/Ang:
  0 Pd    0.14009    0.00658    0.06970
  1 Pd   -0.01133   -0.01817    0.12145
  2 Pd   -0.01422    0.09255   -0.04505
  3 Pd   -0.06896   -0.14300    0.07267
  4 Pd   -0.02026   -0.21476   -0.11188
  5 Pd   -0.00364    0.29656    0.05280
  6 Pd   -0.00082   -0.09536   -0.26124
  7 Pd   -0.00130    0.08836   -0.08964
  8 Pd    0.12717   -0.26277   -0.06881
  9 Au   -0.00203    0.00633    0.00091
 10 Pd   -0.18441   -0.13242   -0.18955
 11 Au    0.11121    0.20693   -0.00310
 12 Pd   -0.06935    0.02657    0.09096
 13 Pd   -0.05115    0.18762    0.23482
 14 Pd    0.00124    0.09569    0.13349
 15 Pd   -0.08133    0.00076    0.07147
 16 Pd   -0.13610   -0.00936    0.10053
 17 Pd    0.00728    0.02402    0.05955
 18 Au    0.00419    0.00254   -0.40841
 19 Pd   -0.00850    0.10127   -0.04757
 20 Au   -0.25175    0.00658   -0.01505
 21 Pd    0.05511    0.02938    0.04626
 22 Pd   -0.12983   -0.02193    0.07524
 23 Pd   -0.11647    0.18818    0.05012
 24 Pd   -0.02231    0.28421   -0.05094
 25 Pd    0.00151   -0.11415    0.06801
 26 Pd   -0.12926    0.07200    0.10658
 27 Pd   -0.18872    0.17619    0.08826
 28 Au   -0.21625    0.02717    0.47810
 29 Pd   -0.22688    0.03434    0.06205
 30 Pd   -0.12702   -0.00439   -0.07782
 31 Pd    0.00339    0.02982   -0.12049
 32 Pd   -0.12979    0.09915   -0.06571
 33 Pd    0.02087   -0.00367    0.05592
 34 Au    0.01645    0.01048   -0.45434
 35 Pd    0.06636    0.10647    0.08836
 36 Pd   -0.05796    0.03178   -0.27983
 37 Pd    0.10949   -0.02364   -0.08418
 38 Pd    0.07707    0.07005   -0.25451
 39 Pd   -0.10778    0.15679    0.05165
 40 Au   -0.08595   -0.00846   -0.25099
 41 Pd   -0.19398    0.09531   -0.22692
 42 Au    0.14711   -0.21746   -0.03220
 43 Au    0.16095   -0.09802   -0.22357
 44 Pd    0.15554    0.09645    0.18438
 45 Pd    0.12545   -0.18754    0.20286
 46 Au   -0.13452   -0.06816    0.80953
 47 Pd   -0.00072    0.07781    0.25364
 48 Pd    0.13234   -0.02116    0.06802
 49 Pd    0.00258   -0.09467   -0.15703
 50 Pd    0.00404   -0.00549    0.10945
 51 Pd    0.00064   -0.14810   -0.05644
 52 Pd    0.17604   -0.15734    0.17805
 53 Pd    0.14290   -0.09428   -0.24823
 54 Au    0.20744    0.10813   -0.18813
 55 Pd   -0.07330   -0.32591   -0.12291
 56 Au   -0.10412    0.21022   -0.03349
 57 Pd    0.08317   -0.09454   -0.21822
 58 Pd    0.21371    0.26251   -0.05014
 59 Pd    0.11897   -0.36390   -0.23050
 60 Pd    0.13374   -0.07733    0.06004
 61 Pd    0.04970   -0.09842   -0.07061
 62 Au    0.18548   -0.14557    0.65440
 63 Pd    0.15554   -0.05763    0.11366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716281    0.000658   10.006970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119903    2.455555   10.012145    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538379    0.009255    9.995495    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951669    2.443072   10.007267    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375303    3.255020   12.305644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958201    0.848780   12.322112    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539719    3.266960   12.290709    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120906    0.827960   12.307869    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552518    1.611971   14.626785    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958362    4.096253   14.633756    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358888    1.625006   14.614710    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807215    4.116313   14.633355    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207923    4.917401   16.959593    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790979    2.476134   16.973979    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377454    4.924313   16.963847    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950432    2.457448   16.957645    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526191    4.913808   10.010053    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959293    7.374518   10.005955    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377748    4.914998    9.959159    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795243    7.382243    9.995243    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.189683    8.191899   12.315327    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801604    5.736806   12.321459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364347    8.189047   12.324356    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946918    5.752686   12.321844    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375099    6.581413   14.628571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796245    8.998949   14.640466    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201932    6.560192   14.644323    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614751    9.027983   14.642491    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355704    0.002717   16.998308    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610934    7.375550   16.956703    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527099   -0.000439   16.942715    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796433    7.375099   16.938448    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364350    0.009915    9.993429    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798181    2.457005   10.005592    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866388    0.001048    9.954566    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290143    2.468019   10.008836    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696476    3.279675   12.288849    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294456    0.816760   12.308415    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222565    3.283501   12.291382    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785316    0.834803   12.321997    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.206263    1.637402   14.608566    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614225    4.105151   14.610973    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.716983    1.616502   14.630445    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.137131    4.085818   14.611308    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.555355    4.924389   16.968936    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133581    2.438618   16.970784    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688819    4.907928   17.031451    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283435    2.465153   16.975862    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228092    4.912628   10.006802    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633881    7.362649    9.984297    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702675    4.914195   10.010945    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121100    7.357307    9.994356    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557404    8.175506   12.334638    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135326    5.724440   12.292010    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.073131    8.202053   12.298019    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626292    5.701277   12.304541    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.041975    6.574014   14.630316    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479469    9.000910   14.611843    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.561172    6.579243   14.628651    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970462    8.973974   14.610615    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715646   -0.007733   16.956502    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963535    7.362274   16.943437    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.883291   -0.014557   17.015938    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136591    7.366353   16.961864    ( 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 19:09:56  -196.047171  -1.58
iter:   2 19:12:49  -234.116474  -1.28  -1.83
iter:   3 19:15:41  -189.073656  -1.88  -1.51
iter:   4 19:18:31  -185.688427  -2.39  -2.12
iter:   5 19:21:24  -185.238007  -3.05  -2.42
iter:   6 19:24:13  -185.099156  -3.21  -2.56
iter:   7 19:27:04  -185.057342c -3.81  -2.67
iter:   8 19:29:53  -185.108194c -3.67  -2.74
iter:   9 19:32:43  -184.999390c -4.14  -2.67
iter:  10 19:35:32  -184.991627c -4.25  -2.98
iter:  11 19:38:21  -184.989436c -4.84  -3.11
iter:  12 19:41:10  -184.986482c -5.04  -3.17
iter:  13 19:43:59  -184.984702c -4.97  -3.24
iter:  14 19:46:48  -184.994916c -5.09  -3.32
iter:  15 19:49:37  -184.985120c -5.09  -3.20
iter:  16 19:52:25  -184.983044c -5.66  -3.36
iter:  17 19:55:15  -184.983028c -5.82  -3.50
iter:  18 19:58:06  -184.982631c -5.75  -3.55
iter:  19 20:00:54  -184.982135c -5.72  -3.63
iter:  20 20:03:44  -184.983477c -5.80  -3.71
iter:  21 20:06:35  -184.981988c -6.10  -3.66
iter:  22 20:09:27  -184.981958c -6.36  -3.79
iter:  23 20:12:18  -184.981882c -6.42  -3.91
iter:  24 20:15:10  -184.981919c -6.50  -3.96
iter:  25 20:18:03  -184.981894c -6.59  -4.03c
iter:  26 20:20:56  -184.982257c -6.87  -4.09c
iter:  27 20:23:52  -184.981919c -6.80  -4.04c
iter:  28 20:26:46  -184.982073c -7.01  -4.04c
iter:  29 20:29:40  -184.982108c -7.20  -4.20c
iter:  30 20:32:34  -184.982221c -7.36  -4.27c
iter:  31 20:35:29  -184.982245c -7.66c -4.33c

Converged after 31 iterations.

Dipole moment: (-29.252817, 0.069817, -0.017716) |e|*Ang

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

Kinetic:       -319.687210
Potential:      +46.481273
External:        +0.000000
XC:             +94.432538
Entropy (-ST):   -3.536117
Local:           -4.440787
--------------------------
Free energy:   -186.750303
Extrapolated:  -184.982245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44997    1.42075
  0   478     -0.44268    1.39029
  0   479     -0.42771    1.32506
  0   480     -0.40936    1.24070

  1   477     -0.39111    1.15306
  1   478     -0.37933    1.09510
  1   479     -0.36502    1.02383
  1   480     -0.34918    0.94468


Fermi level: -0.36025

No gap

Forces in eV/Ang:
  0 Pd    0.05836   -0.00047    0.04159
  1 Pd   -0.01521   -0.01222   -0.00029
  2 Pd    0.02221    0.02906   -0.00778
  3 Pd   -0.02793   -0.04091   -0.03085
  4 Pd    0.01035    0.09261   -0.08029
  5 Pd   -0.05625   -0.01528   -0.02756
  6 Pd    0.03117   -0.01192   -0.08939
  7 Pd    0.01177    0.01575   -0.02664
  8 Pd    0.00040   -0.05726   -0.02986
  9 Au    0.07117    0.02654   -0.01459
 10 Pd    0.00025   -0.04610    0.08816
 11 Au   -0.09900    0.02075   -0.00136
 12 Pd   -0.02505    0.01836    0.08188
 13 Pd   -0.02401    0.02236    0.03612
 14 Pd    0.00813    0.06289    0.03955
 15 Pd   -0.03723    0.01550    0.01238
 16 Pd   -0.00855   -0.02475    0.00041
 17 Pd   -0.00004    0.02129    0.03637
 18 Au   -0.01308    0.00077   -0.15002
 19 Pd   -0.01819    0.03165   -0.03014
 20 Au    0.07147    0.02811   -0.03972
 21 Pd   -0.09796   -0.03538   -0.07549
 22 Pd   -0.00486    0.00759   -0.05126
 23 Pd    0.07062   -0.04924   -0.04748
 24 Pd    0.03355    0.00484   -0.02513
 25 Pd   -0.00748   -0.03704   -0.00749
 26 Pd   -0.00581    0.08177    0.02199
 27 Pd   -0.01876    0.02679    0.00028
 28 Au    0.02458    0.00551    0.19313
 29 Pd   -0.08965    0.00279    0.03798
 30 Pd   -0.08837   -0.00556    0.00092
 31 Pd   -0.02942   -0.00077   -0.02856
 32 Pd   -0.06195    0.04917   -0.04603
 33 Pd    0.01563   -0.00606   -0.00497
 34 Au   -0.01768   -0.02105   -0.16518
 35 Pd    0.03513    0.00427   -0.01503
 36 Pd    0.00725   -0.02871   -0.03275
 37 Pd   -0.01665   -0.04899   -0.11934
 38 Pd   -0.03803   -0.02243   -0.12573
 39 Pd    0.05424    0.01370   -0.13744
 40 Au    0.01538   -0.10336    0.12926
 41 Pd    0.11452    0.02380    0.02287
 42 Au   -0.02541   -0.01587    0.05917
 43 Au   -0.08852    0.05831    0.08623
 44 Pd    0.00478    0.02675    0.05039
 45 Pd    0.05601   -0.02910    0.05386
 46 Au    0.01629   -0.03399    0.26396
 47 Pd   -0.01845    0.00060    0.03168
 48 Pd    0.01586    0.02074   -0.02527
 49 Pd   -0.01292   -0.03068   -0.03914
 50 Pd    0.00802    0.00695   -0.02233
 51 Pd    0.03260   -0.02973   -0.06783
 52 Pd    0.03641    0.06158   -0.11547
 53 Pd    0.01051   -0.02030   -0.00844
 54 Au   -0.08166    0.01544   -0.13249
 55 Pd    0.01649    0.03621   -0.02420
 56 Au   -0.00947   -0.07650    0.07501
 57 Pd    0.04469    0.07018    0.13394
 58 Pd   -0.02794   -0.03071    0.03903
 59 Pd    0.00352    0.04763    0.04517
 60 Pd    0.02085   -0.05812    0.02183
 61 Pd    0.06620   -0.03928   -0.00786
 62 Au    0.04547    0.00981    0.20250
 63 Pd    0.02097   -0.02992    0.02244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724978    0.000701   10.012726    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118007    2.453898   10.013894    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540698    0.013919    9.993949    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947480    2.436319   10.004822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376184    3.262408   12.294867    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951747    0.851391   12.319750    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543254    3.264205   12.276705    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122227    0.831048   12.303522    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554429    1.601600   14.622378    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.966431    4.099366   14.632109    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356211    1.617817   14.621961    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797581    4.121710   14.633155    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204055    4.919881   16.970245    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787496    2.481431   16.981534    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378397    4.932873   16.970305    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945003    2.459224   16.960103    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523221    4.910854   10.011575    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959396    7.377294   10.010967    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376322    4.915123    9.936097    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793049    7.387330    9.991115    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.194122    8.195194   12.310587    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791266    5.733212   12.313546    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361889    8.189588   12.319627    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953245    5.749843   12.317177    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378589    6.586133   14.624964    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795417    8.993059   14.640611    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199375    6.570552   14.648389    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.609847    9.033616   14.643818    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355329    0.003743   17.027300    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.597405    7.376371   16.961935    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.515179   -0.001136   16.941678    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793135    7.375449   16.933431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355396    0.016964    9.987227    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800266    2.456261   10.005847    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864617   -0.001193    9.929104    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295114    2.470067   10.008422    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696451    3.276873   12.281018    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294168    0.810839   12.293599    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219368    3.281975   12.273341    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789907    0.838663   12.307115    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.206752    1.625516   14.619593    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624410    4.109258   14.610246    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.716249    1.611506   14.636706    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.129420    4.091016   14.617841    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.558181    4.928849   16.977375    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141796    2.432555   16.979889    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688700    4.903061   17.073364    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281325    2.466363   16.983188    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231838    4.914679   10.004925    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632449    7.357769    9.977540    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703648    4.914906   10.010009    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124820    7.351751    9.985809    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.564130    8.180205   12.324110    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138618    5.720747   12.287408    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.066882    8.205396   12.280183    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627093    5.700616   12.299984    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039370    6.568392   14.638361    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.485774    9.007509   14.623883    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.561127    6.579600   14.632357    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972608    8.974055   14.612374    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719981   -0.015482   16.959867    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971797    7.356361   16.941507    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.891186   -0.015576   17.048582    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141259    7.362102   16.966085    ( 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 20:39:42  -187.694151  -2.27
iter:   2 20:42:35  -199.910083  -1.90  -2.11
iter:   3 20:45:27  -185.908358  -2.37  -1.78
iter:   4 20:48:21  -185.147494  -3.07  -2.43
iter:   5 20:51:15  -185.065971  -3.66  -2.76
iter:   6 20:54:09  -185.039889c -4.05  -2.92
iter:   7 20:57:03  -185.034280c -4.75  -3.12
iter:   8 21:00:01  -185.030611c -4.65  -3.20
iter:   9 21:02:57  -185.027859c -4.94  -3.31
iter:  10 21:05:54  -185.027510c -5.52  -3.47
iter:  11 21:08:53  -185.027953c -5.73  -3.53
iter:  12 21:11:49  -185.029819c -5.29  -3.57
iter:  13 21:14:46  -185.026362c -5.64  -3.44
iter:  14 21:17:44  -185.026457c -6.23  -3.81
iter:  15 21:20:41  -185.026152c -6.46  -3.88
iter:  16 21:23:37  -185.025815c -6.42  -3.89
iter:  17 21:26:35  -185.025938c -6.45  -4.00c
iter:  18 21:29:29  -185.025728c -6.60  -4.11c
iter:  19 21:32:25  -185.025680c -6.78  -3.99
iter:  20 21:35:20  -185.025797c -6.68  -4.28c
iter:  21 21:38:15  -185.025684c -7.19  -4.41c
iter:  22 21:41:08  -185.025728c -7.31  -4.42c
iter:  23 21:43:57  -185.025783c -7.59c -4.57c

Converged after 23 iterations.

Dipole moment: (-29.796003, 0.142646, -0.023706) |e|*Ang

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

Kinetic:       -324.244618
Potential:      +50.142490
External:        +0.000000
XC:             +95.386335
Entropy (-ST):   -3.538188
Local:           -4.540896
--------------------------
Free energy:   -186.794877
Extrapolated:  -185.025783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45416    1.41769
  0   478     -0.44898    1.39611
  0   479     -0.43125    1.31886
  0   480     -0.41542    1.24605

  1   477     -0.39673    1.15649
  1   478     -0.38543    1.10090
  1   479     -0.37054    1.02682
  1   480     -0.35310    0.93969


Fermi level: -0.36518

No gap

Forces in eV/Ang:
  0 Pd    0.01303   -0.00064   -0.02570
  1 Pd   -0.01367   -0.00549   -0.07160
  2 Pd    0.01392   -0.01729   -0.04421
  3 Pd    0.00787    0.01529   -0.07745
  4 Pd   -0.00006    0.05048   -0.03537
  5 Pd    0.02598   -0.02866   -0.00593
  6 Pd    0.00752    0.03529    0.06240
  7 Pd   -0.01752   -0.00903    0.03923
  8 Pd   -0.05224    0.08881   -0.01336
  9 Au   -0.06142   -0.01885   -0.00491
 10 Pd    0.05585   -0.00704    0.06609
 11 Au    0.07263   -0.06169   -0.00605
 12 Pd   -0.00365   -0.00452    0.02319
 13 Pd   -0.01331   -0.00364    0.00072
 14 Pd    0.00135    0.00939    0.03469
 15 Pd   -0.00834    0.02158   -0.00319
 16 Pd    0.02907   -0.01204   -0.04890
 17 Pd    0.00706   -0.00020   -0.02173
 18 Au   -0.01111   -0.00115   -0.11423
 19 Pd    0.00158    0.00142   -0.03064
 20 Au    0.02436   -0.02496   -0.02912
 21 Pd   -0.02527    0.00492   -0.07526
 22 Pd    0.05386    0.01008   -0.02589
 23 Pd    0.03659   -0.05221   -0.04428
 24 Pd    0.00008   -0.03377   -0.04021
 25 Pd   -0.02168    0.01917   -0.06469
 26 Pd    0.03243   -0.02236   -0.04214
 27 Pd    0.09983   -0.04630    0.01543
 28 Au    0.02224   -0.01904    0.09840
 29 Pd    0.00181    0.00022    0.03147
 30 Pd   -0.01388   -0.00788    0.03550
 31 Pd   -0.02322   -0.01393    0.03925
 32 Pd   -0.01565    0.00810   -0.06915
 33 Pd   -0.00084    0.00317   -0.07632
 34 Au   -0.01375   -0.00877   -0.12799
 35 Pd    0.01201   -0.03062   -0.07807
 36 Pd    0.01129   -0.03188    0.07593
 37 Pd   -0.03897   -0.00162   -0.02614
 38 Pd   -0.01730   -0.02649    0.06584
 39 Pd    0.03486   -0.03052   -0.04509
 40 Au    0.01311    0.03221    0.06462
 41 Pd    0.00158   -0.03161    0.06866
 42 Au   -0.02726    0.03556    0.02108
 43 Au    0.00326   -0.01334    0.09632
 44 Pd   -0.01879   -0.01649    0.01211
 45 Pd   -0.00022    0.02172    0.01011
 46 Au    0.02170   -0.00728    0.13086
 47 Pd   -0.00420   -0.00865   -0.00218
 48 Pd   -0.02403    0.03288   -0.06090
 49 Pd   -0.01643   -0.00196   -0.05593
 50 Pd    0.01026    0.01331   -0.06329
 51 Pd    0.01263    0.00547   -0.06575
 52 Pd   -0.06936    0.05172   -0.06096
 53 Pd   -0.01037    0.03666    0.06571
 54 Au    0.01896   -0.01252    0.04042
 55 Pd    0.00019    0.07145    0.03592
 56 Au    0.00820    0.02032    0.04801
 57 Pd   -0.03905    0.00109    0.08599
 58 Pd   -0.04734   -0.04415   -0.00517
 59 Pd   -0.03483    0.07335    0.06442
 60 Pd   -0.02321   -0.01171    0.03921
 61 Pd    0.02331   -0.00123    0.02019
 62 Au    0.00694    0.01009    0.11974
 63 Pd   -0.02664   -0.00321    0.01616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.731998    0.000681   10.012751    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115187    2.452222   10.006231    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543601    0.014633    9.987113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945932    2.433959    9.993949    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376495    3.271371   12.284057    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951825    0.850883   12.318114    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546028    3.266793   12.276038    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120608    0.832009   12.305849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549407    1.606214   14.617953    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962520    4.098534   14.630637    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360948    1.612393   14.633051    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.802856    4.117741   14.632246    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201168    4.920724   16.979269    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783662    2.484853   16.986976    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379061    4.939066   16.978967    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940632    2.462944   16.961396    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524627    4.907722   10.006620    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960414    7.378833   10.011068    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374174    4.915052    9.906860    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792084    7.390753    9.984718    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.197944    8.193661   12.304282    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783064    5.732212   12.300009    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366827    8.191037   12.314328    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960488    5.742798   12.309351    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380233    6.585953   14.617562    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792179    8.991830   14.632690    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201473    6.573372   14.645648    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619153    9.031577   14.647069    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.356651    0.001957   17.057938    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.589303    7.377037   16.969096    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.506492   -0.002546   16.945279    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788452    7.374003   16.935222    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.347970    0.022242    9.974638    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801350    2.456272    9.996388    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.862030   -0.003409    9.896558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299634    2.467800    9.998603    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697538    3.271496   12.285136    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289643    0.807463   12.282114    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215981    3.278196   12.271111    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796096    0.837653   12.293996    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.208159    1.623611   14.632018    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628558    4.107838   14.617372    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.713265    1.612206   14.642433    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.126951    4.091294   14.632287    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.558167    4.929587   16.984429    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146750    2.431100   16.987138    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.690606    4.899199   17.116929    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279699    2.466350   16.988257    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231461    4.919872    9.996468    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629596    7.354425    9.965807    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705505    4.916966   10.001986    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128362    7.348688    9.972530    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559642    8.188329   12.311948    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.139856    5.723042   12.292041    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.067501    8.206158   12.275169    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627056    5.707504   12.301559    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.038447    6.569526   14.648497    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484425    9.010404   14.639819    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556304    6.575708   14.633248    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969923    8.981326   14.620189    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720018   -0.021446   16.967074    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.979358    7.352561   16.942703    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.897297   -0.015711   17.084988    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141159    7.359152   16.971067    ( 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 21:48:07  -186.356139  -2.41
iter:   2 21:51:00  -186.369500  -2.38  -2.23
iter:   3 21:53:50  -186.884442  -2.81  -2.32
iter:   4 21:56:42  -185.084917  -3.46  -2.20
iter:   5 21:59:37  -185.072576  -4.29  -3.01
iter:   6 22:02:32  -185.063670c -4.33  -3.07
iter:   7 22:05:28  -185.060060c -4.86  -3.22
iter:   8 22:08:22  -185.058475c -4.99  -3.35
iter:   9 22:11:17  -185.057877c -5.48  -3.46
iter:  10 22:14:12  -185.058510c -5.46  -3.53
iter:  11 22:17:07  -185.061184c -5.46  -3.54
iter:  12 22:20:02  -185.057162c -5.75  -3.48
iter:  13 22:22:57  -185.056701c -6.15  -3.87
iter:  14 22:25:51  -185.056678c -6.44  -3.98
iter:  15 22:28:43  -185.056406c -6.62  -4.07c
iter:  16 22:31:36  -185.056085c -6.47  -4.13c
iter:  17 22:34:31  -185.056258c -6.72  -4.20c
iter:  18 22:37:30  -185.056098c -7.06  -4.23c
iter:  19 22:40:30  -185.056075c -7.32  -4.36c
iter:  20 22:43:29  -185.056199c -7.03  -4.47c
iter:  21 22:46:24  -185.056185c -7.62c -4.66c

Converged after 21 iterations.

Dipole moment: (-29.338913, 0.498928, -0.026495) |e|*Ang

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

Kinetic:       -332.166665
Potential:      +56.686123
External:        +0.000000
XC:             +96.752970
Entropy (-ST):   -3.531620
Local:           -4.562803
--------------------------
Free energy:   -186.821995
Extrapolated:  -185.056185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45832    1.41573
  0   478     -0.45427    1.39884
  0   479     -0.43404    1.31051
  0   480     -0.42028    1.24710

  1   477     -0.40112    1.15527
  1   478     -0.39080    1.10454
  1   479     -0.37414    1.02161
  1   480     -0.35632    0.93265


Fermi level: -0.36982

No gap

Forces in eV/Ang:
  0 Pd   -0.02168   -0.00050   -0.04463
  1 Pd    0.00544    0.00803   -0.02904
  2 Pd   -0.00412   -0.02197   -0.02328
  3 Pd    0.00894    0.03833   -0.04414
  4 Pd    0.00532   -0.03089   -0.00342
  5 Pd    0.06009   -0.00344    0.00827
  6 Pd   -0.03015    0.02099    0.04705
  7 Pd    0.00008   -0.00709    0.01321
  8 Pd   -0.00460    0.03737    0.01850
  9 Au    0.01319   -0.01701    0.01613
 10 Pd    0.02674    0.02145    0.00708
 11 Au    0.02490   -0.01829   -0.00633
 12 Pd    0.02050   -0.00850   -0.01730
 13 Pd   -0.00584   -0.02057    0.00562
 14 Pd   -0.00268   -0.03749   -0.03135
 15 Pd    0.01502   -0.00632   -0.01463
 16 Pd    0.01681   -0.00116   -0.02878
 17 Pd    0.00922   -0.00641   -0.03526
 18 Au    0.00224   -0.00293   -0.06372
 19 Pd    0.00786   -0.01764   -0.03810
 20 Au    0.01685   -0.00738   -0.01403
 21 Pd    0.04017   -0.00244   -0.04389
 22 Pd   -0.00595    0.00676    0.01097
 23 Pd   -0.02362    0.01731   -0.03391
 24 Pd   -0.02442   -0.05066   -0.02522
 25 Pd    0.01480    0.03321   -0.02266
 26 Pd    0.00929   -0.05466   -0.03242
 27 Pd    0.04781   -0.00275    0.03801
 28 Au   -0.00273   -0.00829    0.02483
 29 Pd    0.03924   -0.00988    0.01901
 30 Pd    0.04186   -0.00380   -0.01179
 31 Pd    0.00564   -0.01105    0.01064
 32 Pd    0.02392   -0.03241   -0.03400
 33 Pd    0.00308    0.01506   -0.07024
 34 Au   -0.00125    0.00593   -0.06216
 35 Pd   -0.01556   -0.00996   -0.04033
 36 Pd   -0.00583    0.02247    0.04626
 37 Pd   -0.04093    0.01838    0.02281
 38 Pd    0.03072    0.00810    0.06038
 39 Pd   -0.00095   -0.02016    0.02508
 40 Au   -0.00279    0.00893    0.00266
 41 Pd   -0.01279    0.00182    0.07330
 42 Au   -0.01990    0.01926    0.00970
 43 Au   -0.02261    0.00559    0.06474
 44 Pd   -0.01497   -0.01682    0.00655
 45 Pd   -0.03796    0.02215    0.00402
 46 Au   -0.00113    0.01608    0.01793
 47 Pd    0.00758    0.00131    0.01229
 48 Pd   -0.01834   -0.00111   -0.02250
 49 Pd    0.00957    0.01769   -0.02696
 50 Pd    0.00244   -0.00180    0.00142
 51 Pd   -0.01648    0.01656   -0.02077
 52 Pd   -0.03708    0.00548    0.01535
 53 Pd   -0.01658    0.02174    0.04017
 54 Au    0.04496   -0.00547    0.03896
 55 Pd    0.00296   -0.00522    0.01935
 56 Au    0.01223   -0.01562    0.04682
 57 Pd   -0.01461   -0.00863    0.03666
 58 Pd    0.00112    0.01613   -0.03273
 59 Pd   -0.06101    0.00685    0.01887
 60 Pd   -0.02302    0.02603    0.01838
 61 Pd   -0.03689    0.01633    0.00139
 62 Au   -0.03067    0.00062    0.03586
 63 Pd   -0.02223    0.01203    0.02756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.732246    0.000621   10.008284    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114997    2.452610   10.001559    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544074    0.012924    9.982672    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945934    2.437042    9.985928    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377422    3.270633   12.279511    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958103    0.850805   12.318361    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543421    3.269350   12.279008    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120626    0.831899   12.307029    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548328    1.609632   14.618636    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.965266    4.096892   14.632085    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364654    1.612709   14.637469    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.804812    4.115816   14.631243    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202482    4.920308   16.980854    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781539    2.483882   16.990149    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379035    4.937149   16.977785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940666    2.463153   16.960254    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526422    4.906412   10.002402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961780    7.378865   10.007649    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.373786    4.914693    9.888980    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792453    7.390143    9.977912    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.201788    8.193166   12.300411    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784541    5.730949   12.290403    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366432    8.192269   12.313779    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960117    5.743120   12.302681    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378162    6.580378   14.612337    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793334    8.994628   14.628463    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202513    6.569090   14.641887    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625843    9.032021   14.652711    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.356532    0.000807   17.072351    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.590103    7.376056   16.973834    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.507832   -0.003417   16.944198    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787664    7.372413   16.935850    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.347879    0.020489    9.966861    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802367    2.458032    9.985871    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.861044   -0.003517    9.877817    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299464    2.466545    9.991676    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696997    3.272828   12.290151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283560    0.807965   12.279916    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218599    3.278230   12.274643    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798055    0.835682   12.291741    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.208181    1.621876   14.636935    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629897    4.108673   14.627847    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.710010    1.613788   14.645999    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121936    4.093207   14.644475    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.556806    4.928491   16.988203    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144476    2.432443   16.990760    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.690812    4.899570   17.135310    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279935    2.466744   16.992158    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229815    4.921062    9.991736    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630020    7.355097    9.958989    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706339    4.917243   10.000559    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127666    7.349140    9.965814    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555534    8.191479   12.309503    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138608    5.725443   12.297050    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.071908    8.206267   12.275519    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627626    5.707996   12.303359    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039328    6.566443   14.657922    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.483657    9.011251   14.649866    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555533    6.577074   14.630048    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962115    8.983593   14.624388    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717972   -0.020782   16.971339    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977703    7.352762   16.942697    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.896056   -0.015817   17.102502    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139254    7.359291   16.976285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:50:39  -185.638739  -2.86
iter:   2 22:53:32  -188.116591  -2.66  -2.43
iter:   3 22:56:27  -185.337929  -2.95  -2.12
iter:   4 22:59:21  -185.088961  -3.88  -2.64
iter:   5 23:02:15  -185.076670c -4.58  -3.11
iter:   6 23:05:09  -185.073401c -4.87  -3.27
iter:   7 23:08:04  -185.071921c -4.90  -3.33
iter:   8 23:10:58  -185.069260c -5.24  -3.46
iter:   9 23:13:53  -185.068949c -5.97  -3.66
iter:  10 23:16:47  -185.069103c -6.29  -3.70
iter:  11 23:19:40  -185.068437c -5.86  -3.75
iter:  12 23:22:34  -185.068469c -6.27  -3.92
iter:  13 23:25:29  -185.068491c -6.51  -4.06c
iter:  14 23:28:23  -185.068214c -6.75  -4.03c
iter:  15 23:31:16  -185.068172c -6.93  -4.09c
iter:  16 23:34:10  -185.068228c -6.98  -4.22c
iter:  17 23:37:03  -185.067964c -6.88  -4.19c
iter:  18 23:39:56  -185.068058c -7.11  -4.42c
iter:  19 23:42:50  -185.068029c -7.51c -4.47c

Converged after 19 iterations.

Dipole moment: (-29.219775, 0.873764, -0.024626) |e|*Ang

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

Kinetic:       -337.186727
Potential:      +60.906479
External:        +0.000000
XC:             +97.548649
Entropy (-ST):   -3.527171
Local:           -4.572844
--------------------------
Free energy:   -186.831615
Extrapolated:  -185.068029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46136    1.41855
  0   478     -0.45634    1.39767
  0   479     -0.43579    1.30779
  0   480     -0.42265    1.24719

  1   477     -0.40233    1.14965
  1   478     -0.39303    1.10391
  1   479     -0.37517    1.01499
  1   480     -0.35872    0.93283


Fermi level: -0.37217

No gap

Forces in eV/Ang:
  0 Pd   -0.02711    0.00447   -0.02188
  1 Pd    0.00699    0.00554    0.00419
  2 Pd   -0.00440   -0.00007   -0.00263
  3 Pd    0.00380    0.01640   -0.00409
  4 Pd    0.00490   -0.02338   -0.02243
  5 Pd    0.03051    0.00997   -0.00705
  6 Pd   -0.02234    0.00640    0.03225
  7 Pd    0.00183    0.00108   -0.00746
  8 Pd    0.00602    0.01654    0.00623
  9 Au   -0.02744    0.00000   -0.01969
 10 Pd    0.00922    0.00586   -0.00807
 11 Au    0.02079   -0.00818   -0.01900
 12 Pd    0.00907   -0.00344   -0.01549
 13 Pd    0.00347   -0.02011    0.00827
 14 Pd   -0.00196   -0.02390   -0.02926
 15 Pd    0.00855   -0.01943   -0.00126
 16 Pd   -0.00244    0.00860   -0.00820
 17 Pd   -0.00022    0.00120   -0.02552
 18 Au    0.00365   -0.00242   -0.01118
 19 Pd    0.00533   -0.01212   -0.02435
 20 Au    0.00760    0.00569    0.00599
 21 Pd    0.01891   -0.00385   -0.02987
 22 Pd   -0.00949    0.00867    0.01205
 23 Pd   -0.01695    0.00769   -0.03037
 24 Pd   -0.00939    0.00081   -0.01705
 25 Pd    0.00372    0.00202   -0.00197
 26 Pd   -0.00693   -0.00799   -0.01943
 27 Pd    0.01524   -0.00444    0.01261
 28 Au   -0.00895    0.00433   -0.00631
 29 Pd    0.02089   -0.00868    0.01340
 30 Pd    0.02716   -0.00137   -0.01861
 31 Pd    0.00442   -0.00084   -0.02407
 32 Pd    0.02524   -0.01806   -0.00589
 33 Pd    0.00289    0.00514   -0.02546
 34 Au    0.00556    0.00640   -0.00068
 35 Pd   -0.01204    0.00176   -0.00215
 36 Pd   -0.00262    0.01427    0.01689
 37 Pd   -0.01563    0.01511    0.00631
 38 Pd    0.02459    0.00215    0.01828
 39 Pd    0.00068    0.00236    0.00556
 40 Au   -0.00929    0.01007   -0.00370
 41 Pd   -0.02433   -0.00190    0.04895
 42 Au   -0.00105   -0.01073   -0.01446
 43 Au    0.02597   -0.00075    0.01694
 44 Pd   -0.00288   -0.00468    0.00038
 45 Pd   -0.02584    0.00280    0.01285
 46 Au   -0.00629    0.01706    0.00102
 47 Pd   -0.00129   -0.00296    0.02487
 48 Pd    0.00113   -0.01406   -0.00625
 49 Pd    0.01714    0.01129   -0.00675
 50 Pd    0.00030   -0.00702    0.02310
 51 Pd   -0.00953    0.00618    0.00120
 52 Pd   -0.00354    0.00222   -0.00127
 53 Pd   -0.01157    0.00119    0.01199
 54 Au    0.01355   -0.01322    0.04095
 55 Pd    0.01525   -0.01116    0.00669
 56 Au   -0.00006    0.01348    0.01085
 57 Pd   -0.01983   -0.01189    0.02133
 58 Pd    0.01220    0.00096   -0.01529
 59 Pd   -0.01168   -0.01524    0.00807
 60 Pd   -0.00866    0.01213   -0.00422
 61 Pd   -0.03068    0.01051   -0.01340
 62 Au   -0.02722    0.00451   -0.00319
 63 Pd   -0.00444    0.00758    0.03052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729114    0.001212   10.004533    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115741    2.453340   10.000825    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543819    0.012710    9.981100    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946242    2.439713    9.983003    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378405    3.268265   12.274594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963314    0.851875   12.317180    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540052    3.270830   12.283544    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120940    0.832118   12.306168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548738    1.612477   14.619362    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962616    4.096696   14.629582    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366971    1.613184   14.638395    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807403    4.114223   14.628378    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203814    4.919885   16.979872    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781282    2.481048   16.992293    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378835    4.933992   16.973917    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941509    2.460735   16.959902    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526536    4.907034   10.000148    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962085    7.379220   10.003610    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374049    4.914282    9.881736    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793113    7.388604    9.972652    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.204481    8.194013   12.299902    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786523    5.729819   12.283191    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365168    8.193843   12.314761    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958462    5.743629   12.296417    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376698    6.579082   14.608465    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793987    8.995302   14.626954    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201868    6.567652   14.638409    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629627    9.031592   14.655776    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355604    0.001125   17.076720    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.592406    7.374657   16.977181    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.511069   -0.003878   16.941518    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787762    7.371877   16.932575    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350751    0.018044    9.963664    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803131    2.459101    9.979676    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.861377   -0.002878    9.871649    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298105    2.466427    9.989409    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696620    3.274745   12.293605    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279726    0.809717   12.279153    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222176    3.278247   12.277080    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799204    0.835554   12.290622    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.207104    1.622019   14.638951    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627943    4.108714   14.637428    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708778    1.612687   14.645438    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.123512    4.094054   14.650706    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.556054    4.927768   16.989574    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.140877    2.432978   16.993826    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.690230    4.901687   17.142252    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279638    2.466396   16.996694    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229635    4.919690    9.989376    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632307    7.356542    9.956014    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706672    4.916445   10.003000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126522    7.349873    9.963649    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554195    8.193237   12.307530    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.136768    5.726102   12.300012    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.074067    8.204562   12.280179    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630012    5.707166   12.304601    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039485    6.566899   14.662405    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481038    9.010467   14.656597    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556604    6.577074   14.627554    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958610    8.982732   14.627095    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716405   -0.019497   16.972039    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973756    7.353917   16.940859    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.892421   -0.015078   17.108121    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138285    7.360099   16.981899    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:47:04  -185.407958  -3.22
iter:   2 23:49:59  -188.683210  -2.70  -2.54
iter:   3 23:52:53  -185.131978  -3.11  -2.08
iter:   4 23:55:47  -185.078994  -4.03  -2.98
iter:   5 23:58:37  -185.076267c -4.79  -3.37
iter:   6 00:01:26  -185.074095c -5.29  -3.47
iter:   7 00:04:15  -185.073434c -5.36  -3.58
iter:   8 00:07:04  -185.072683c -5.63  -3.73
iter:   9 00:09:54  -185.072820c -6.31  -3.85
iter:  10 00:12:44  -185.072360c -6.49  -3.90
iter:  11 00:15:34  -185.072447c -6.12  -3.99
iter:  12 00:18:23  -185.072407c -6.61  -4.21c
iter:  13 00:21:13  -185.072308c -6.94  -4.23c
iter:  14 00:24:05  -185.072253c -7.14  -4.35c
iter:  15 00:26:58  -185.072442c -7.17  -4.30c
iter:  16 00:29:49  -185.072159c -7.34  -4.34c
iter:  17 00:32:37  -185.072178c -7.31  -4.58c
iter:  18 00:35:28  -185.072163c -7.70c -4.76c

Converged after 18 iterations.

Dipole moment: (-28.943984, 0.884837, -0.024303) |e|*Ang

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

Kinetic:       -338.431601
Potential:      +61.897977
External:        +0.000000
XC:             +97.800919
Entropy (-ST):   -3.525234
Local:           -4.576841
--------------------------
Free energy:   -186.834779
Extrapolated:  -185.072163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46298    1.42038
  0   478     -0.45741    1.39718
  0   479     -0.43680    1.30703
  0   480     -0.42411    1.24851

  1   477     -0.40290    1.14671
  1   478     -0.39404    1.10309
  1   479     -0.37566    1.01154
  1   480     -0.35979    0.93230


Fermi level: -0.37335

No gap

Forces in eV/Ang:
  0 Pd   -0.01260    0.00221   -0.00354
  1 Pd    0.00368    0.00269    0.01682
  2 Pd   -0.00146    0.00426    0.00864
  3 Pd   -0.00125    0.00103    0.00860
  4 Pd    0.00425    0.00188   -0.00601
  5 Pd   -0.00040    0.00483   -0.00579
  6 Pd   -0.00432   -0.00603   -0.00880
  7 Pd    0.00145    0.00040   -0.01435
  8 Pd    0.00688   -0.01347    0.00232
  9 Au    0.02048    0.00259   -0.01595
 10 Pd   -0.00642    0.01146   -0.01580
 11 Au   -0.02179    0.00519   -0.01590
 12 Pd   -0.00808   -0.00041   -0.00570
 13 Pd    0.00617   -0.00357    0.00384
 14 Pd   -0.00255   -0.01261   -0.03629
 15 Pd   -0.00089   -0.00545   -0.00245
 16 Pd   -0.00839    0.00635    0.00295
 17 Pd   -0.00001    0.00371   -0.01929
 18 Au    0.00174    0.00092   -0.00443
 19 Pd    0.00690    0.00103   -0.00081
 20 Au   -0.00613    0.00233   -0.00947
 21 Pd    0.00404    0.00327   -0.00676
 22 Pd    0.00040    0.00455   -0.01106
 23 Pd   -0.00170    0.00229   -0.01558
 24 Pd    0.00268   -0.00253   -0.01259
 25 Pd    0.00280   -0.00042    0.00592
 26 Pd   -0.00366    0.00545   -0.00655
 27 Pd   -0.01409    0.00578   -0.00313
 28 Au   -0.00653    0.00015    0.00028
 29 Pd    0.00517   -0.00412    0.00818
 30 Pd    0.00286    0.00155   -0.01036
 31 Pd    0.00012   -0.00118   -0.02747
 32 Pd    0.01658   -0.00801    0.01272
 33 Pd    0.00343   -0.00274   -0.00669
 34 Au    0.00108    0.00417    0.00862
 35 Pd   -0.00323    0.00651    0.00986
 36 Pd   -0.00156    0.00093    0.01572
 37 Pd    0.00990    0.00502    0.00971
 38 Pd    0.00945    0.00513   -0.00373
 39 Pd   -0.00109    0.00140    0.00891
 40 Au    0.00267   -0.00551   -0.00203
 41 Pd    0.01192   -0.00246    0.01374
 42 Au    0.00222    0.00166   -0.00631
 43 Au   -0.01807   -0.00226    0.00852
 44 Pd    0.00308   -0.00196    0.00013
 45 Pd   -0.01389   -0.00406    0.00464
 46 Au    0.00009    0.00506   -0.00500
 47 Pd    0.00068   -0.00781    0.01912
 48 Pd    0.01151   -0.00872   -0.00177
 49 Pd    0.00911    0.00528    0.01540
 50 Pd   -0.00111   -0.00502    0.01978
 51 Pd   -0.00492    0.00469    0.01573
 52 Pd    0.00610   -0.00337    0.00622
 53 Pd    0.00219   -0.00357   -0.00119
 54 Au    0.00341    0.00320    0.00960
 55 Pd   -0.00033   -0.00863    0.00790
 56 Au    0.00137   -0.00984    0.01105
 57 Pd    0.00281   -0.00519   -0.00540
 58 Pd   -0.00471    0.00439   -0.00331
 59 Pd    0.00079   -0.00298   -0.00838
 60 Pd   -0.00425    0.00405   -0.01022
 61 Pd   -0.01311    0.00047   -0.00823
 62 Au   -0.01080    0.00545   -0.00728
 63 Pd    0.00067    0.00067    0.02325

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.868    44.868   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    280.809   280.809   1.0% |
Hamiltonian:                                28.760     0.117   0.0% |
 Atomic:                                     3.922     1.925   0.0% |
  XC Correction:                             1.997     1.997   0.0% |
 Calculate atomic Hamiltonians:             18.181    18.181   0.1% |
 Communicate:                                0.034     0.034   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.432     6.432   0.0% |
LCAO initialization:                       276.102     0.399   0.0% |
 LCAO eigensolver:                          10.853     0.003   0.0% |
  Calculate projections:                     0.198     0.198   0.0% |
  DenseAtomicCorrection:                     0.173     0.173   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.515     1.515   0.0% |
  Potential matrix:                          8.879     8.879   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             262.118   262.118   1.0% |
 Set positions (LCAO WFS):                   2.732     0.695   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.443     1.443   0.0% |
  ST tci:                                    0.481     0.481   0.0% |
  mktci:                                     0.108     0.108   0.0% |
PWDescriptor:                                0.651     0.651   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               26423.516   680.235   2.5% ||
 Davidson:                               23602.221  5511.473  20.3% |-------|
  Apply H:                                1510.302  1485.445   5.5% |-|
   HMM T:                                   24.856    24.856   0.1% |
  Subspace diag:                          3678.615     0.047   0.0% |
   calc_h_matrix:                         2306.986   784.826   2.9% ||
    Apply H:                              1522.160  1494.623   5.5% |-|
     HMM T:                                 27.537    27.537   0.1% |
   diagonalize:                             62.580    62.580   0.2% |
   rotate_psi:                            1309.002  1309.002   4.8% |-|
  calc. matrices:                         8165.564  5130.721  18.9% |-------|
   Apply H:                               3034.844  2984.067  11.0% |---|
    HMM T:                                  50.777    50.777   0.2% |
  diagonalize:                            2084.814  2084.814   7.7% |--|
  rotate_psi:                             2651.453  2651.453   9.8% |---|
 Density:                                 1321.221     0.008   0.0% |
  Atomic density matrices:                   3.015     3.015   0.0% |
  Mix:                                     510.861   510.861   1.9% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                          807.137   807.130   3.0% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              723.139     2.812   0.0% |
  Atomic:                                  107.699    61.398   0.2% |
   XC Correction:                           46.301    46.301   0.2% |
  Calculate atomic Hamiltonians:           453.940   453.940   1.7% ||
  Communicate:                               0.623     0.623   0.0% |
  Poisson:                                   1.687     1.687   0.0% |
  XC 3D grid:                              156.378   156.378   0.6% |
 Orthonormalize:                            96.700     0.003   0.0% |
  calc_s_matrix:                            15.953    15.953   0.1% |
  inverse-cholesky:                          1.620     1.620   0.0% |
  projections:                              52.470    52.470   0.2% |
  rotate_psi_s:                             26.655    26.655   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     104.611   104.611   0.4% |
-------------------------------------------------------------------
Total:                                             27159.393 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:36:16 2023
