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

User:   lacmarco@node056.cluster
Date:   Mon Mar 27 15:12:04 2023
Arch:   x86_64
Pid:    86991
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: 251.90 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Pd     Au               
                 Pd     Pd    PPd    APd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Au     Pd            
       Pd     Au    PPd    PPd    Pd     Au                 
                          Pd     Pd     Au     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     Au                         
       Pd     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 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 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 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 Au    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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 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 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 Au     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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:17:28  -239.651840
iter:   2 15:19:45  -222.918896  -1.32  -1.20
iter:   3 15:22:30  -228.329572  -1.28  -1.27
iter:   4 15:25:08  -221.586495  -0.96  -1.28
iter:   5 15:27:46  -203.069504  -0.88  -1.40
iter:   6 15:30:25  -192.301661  -1.86  -1.72
iter:   7 15:33:05  -187.903877  -1.93  -1.80
iter:   8 15:35:46  -187.094115  -2.52  -1.84
iter:   9 15:38:24  -187.993490  -2.10  -1.92
iter:  10 15:41:04  -185.615928  -2.49  -1.99
iter:  11 15:43:44  -185.319597  -3.09  -2.12
iter:  12 15:46:24  -185.175793c -3.11  -2.17
iter:  13 15:49:04  -184.982656c -2.94  -2.24
iter:  14 15:51:44  -184.951988c -3.18  -2.34
iter:  15 15:54:25  -184.982457c -3.60  -2.43
iter:  16 15:57:07  -185.114983c -3.61  -2.47
iter:  17 15:59:47  -184.888118c -3.64  -2.41
iter:  18 16:02:26  -184.859973c -3.84  -2.65
iter:  19 16:05:05  -184.848257c -4.26  -2.79
iter:  20 16:07:45  -184.841819c -4.45  -2.89
iter:  21 16:10:23  -184.840325c -4.51  -2.97
iter:  22 16:13:02  -184.850148c -4.69  -3.05
iter:  23 16:15:39  -184.835214c -4.71  -3.00
iter:  24 16:18:18  -184.830685c -5.12  -3.25
iter:  25 16:20:56  -184.830175c -5.23  -3.38
iter:  26 16:23:34  -184.829525c -5.51  -3.51
iter:  27 16:26:14  -184.829616c -5.67  -3.58
iter:  28 16:28:52  -184.829615c -5.89  -3.62
iter:  29 16:31:30  -184.829336c -6.06  -3.60
iter:  30 16:34:08  -184.829009c -6.29  -3.72
iter:  31 16:36:47  -184.829101c -6.12  -3.77
iter:  32 16:39:25  -184.829047c -6.37  -3.85
iter:  33 16:42:03  -184.829132c -6.55  -3.91
iter:  34 16:44:41  -184.829113c -6.71  -3.97
iter:  35 16:47:19  -184.829216c -6.72  -3.94
iter:  36 16:49:55  -184.829034c -6.84  -4.06c
iter:  37 16:52:31  -184.829059c -6.99  -4.17c
iter:  38 16:55:06  -184.829026c -7.11  -4.28c
iter:  39 16:57:42  -184.829048c -7.46c -4.37c

Converged after 39 iterations.

Dipole moment: (-29.880515, 1.443108, -0.012904) |e|*Ang

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

Kinetic:       -300.543208
Potential:      +29.010502
External:        +0.000000
XC:             +92.982759
Entropy (-ST):   -3.565487
Local:           -4.496357
--------------------------
Free energy:   -186.611792
Extrapolated:  -184.829048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44925    1.45387
  0   478     -0.43900    1.41223
  0   479     -0.42054    1.33284
  0   480     -0.40798    1.27586

  1   477     -0.37581    1.12172
  1   478     -0.36926    1.08937
  1   479     -0.35130    0.99981
  1   480     -0.33018    0.89459


Fermi level: -0.35134

No gap

Forces in eV/Ang:
  0 Pd   -0.01730    0.03120    0.12858
  1 Pd   -0.18689   -0.06629   -0.07979
  2 Pd   -0.06439   -0.03265   -0.04698
  3 Au   -0.08254   -0.07345   -0.64397
  4 Pd    0.17501    0.14336    0.36993
  5 Pd    0.16556   -0.12100    0.21816
  6 Au   -0.03911   -0.13322    0.21061
  7 Pd   -0.20723    0.08703   -0.07716
  8 Pd    0.11979    0.09833    0.07505
  9 Pd    0.17464   -0.15178    0.09841
 10 Pd    0.01977   -0.02554   -0.06824
 11 Pd   -0.26363   -0.15382   -0.05244
 12 Pd   -0.15584   -0.16182    0.17467
 13 Pd   -0.01287   -0.02906   -0.14160
 14 Pd    0.08300   -0.12163   -0.05851
 15 Pd   -0.01140   -0.00155   -0.15746
 16 Pd    0.02145    0.16732   -0.17898
 17 Pd    0.00830   -0.00986    0.10204
 18 Pd    0.01475    0.22971    0.03487
 19 Pd   -0.08260   -0.05244   -0.00863
 20 Au    0.11950    0.06778   -0.40515
 21 Pd   -0.17867   -0.16861   -0.12298
 22 Pd   -0.24387   -0.02956   -0.11285
 23 Pd    0.34230    0.15050   -0.08232
 24 Pd    0.00040   -0.23956   -0.23295
 25 Au   -0.07174    0.20843   -0.06673
 26 Au   -0.15397   -0.23609   -0.01008
 27 Pd    0.33504    0.34670   -0.07408
 28 Pd    0.00868    0.22931   -0.05876
 29 Au   -0.06653    0.08715    0.65237
 30 Pd    0.13949    0.16650    0.07250
 31 Pd   -0.01148   -0.15920    0.24213
 32 Pd    0.01787   -0.21761    0.03465
 33 Au    0.18403   -0.00720   -0.44609
 34 Pd    0.06309   -0.10477    0.09936
 35 Pd    0.13672    0.00437    0.09268
 36 Pd   -0.18981   -0.18811   -0.10490
 37 Pd   -0.00243   -0.01708    0.04024
 38 Pd    0.03991    0.00038    0.05471
 39 Pd    0.02837   -0.14654    0.24515
 40 Pd   -0.10719   -0.14529   -0.11672
 41 Au    0.10186   -0.23337    0.01460
 42 Pd   -0.03520    0.11625   -0.20105
 43 Pd    0.00436   -0.23022    0.21849
 44 Pd    0.00212   -0.31555    0.06277
 45 Pd    0.08534    0.10627   -0.06957
 46 Pd    0.06243   -0.20017    0.08022
 47 Pd   -0.07039    0.02188    0.02514
 48 Pd    0.06630    0.08871    0.08166
 49 Pd    0.06854   -0.01348   -0.02498
 50 Pd   -0.09083   -0.05599   -0.03628
 51 Pd    0.00330    0.09838   -0.01102
 52 Pd    0.08604    0.23073   -0.10066
 53 Au   -0.21798    0.15870   -0.22392
 54 Pd    0.10270    0.16024    0.03379
 55 Pd   -0.00243   -0.11169   -0.27233
 56 Pd    0.02218    0.05025   -0.19599
 57 Pd   -0.10938    0.31296   -0.23939
 58 Au    0.11653   -0.10416   -0.24669
 59 Pd   -0.17318    0.23509   -0.40975
 60 Au   -0.02915    0.23642    0.62196
 61 Au    0.20991   -0.10512    0.66074
 62 Pd   -0.12716    0.26068   -0.03058
 63 Au   -0.13527    0.06818    0.65040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700542    0.003120   10.012858    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102347    2.450743    9.992021    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533362   -0.003265    9.995302    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950311    2.450027    9.935603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394831    3.290832   12.353826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975121    0.807024   12.338649    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.535890    3.263175   12.337893    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100313    0.827827   12.309117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551779    1.648081   14.641170    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976029    4.080442   14.643506    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379306    1.635694   14.626841    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769731    4.080238   14.628421    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199275    4.898562   16.967965    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794807    2.454466   16.936338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385630    4.902581   16.944647    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957425    2.457217   16.934751    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541946    4.931476    9.982102    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959395    7.371131   10.010204    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378805    4.937715   10.003487    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787834    7.366872    9.999137    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.226808    8.198018   12.276318    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778227    5.717007   12.304534    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.352943    8.188284   12.305548    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.992795    5.748919   12.308600    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377370    6.529036   14.610370    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.788919    9.031207   14.626993    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.199461    6.529384   14.632657    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.667127    9.045034   14.626257    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378197    0.022931   16.944622    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.626970    7.380831   17.015735    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553749    0.016650   16.957747    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794945    7.356196   16.974711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379117   -0.021761   10.003465    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.814497    2.456652    9.955391    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871051   -0.010477   10.009936    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297179    2.457809   10.009268    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683291    3.257685   12.306343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283264    0.817416   12.320857    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218849    3.276534   12.322303    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798930    0.804470   12.341348    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204139    1.623719   14.621993    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643808    4.072283   14.635125    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698752    1.649873   14.613560    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121472    4.072598   14.655514    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540013    4.883189   16.956775    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129570    2.467999   16.943540    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708515    4.894727   16.958520    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276468    2.459560   16.953012    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221489    4.923615   10.008166    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640477    7.370769    9.997502    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693189    4.909145    9.996372    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121366    7.381954    9.998898    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548404    8.214313   12.306767    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.099239    5.749738   12.294441    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062657    8.207265   12.320212    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633380    5.722699   12.289599    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054605    6.558017   14.614066    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460214    9.041660   14.609726    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.551454    6.542576   14.608996    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.941247    9.033873   14.592690    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.699356    0.023642   17.012694    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.979556    7.361604   17.016571    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852027    0.026068   16.947440    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.107510    7.378934   17.015538    ( 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 17:01:38  -194.075321  -1.46
iter:   2 17:04:11  -205.098406  -1.61  -1.86
iter:   3 17:06:45  -187.687967  -2.01  -1.70
iter:   4 17:09:21  -186.097999  -2.72  -2.12
iter:   5 17:11:56  -185.637677  -2.98  -2.29
iter:   6 17:14:31  -185.296500  -3.33  -2.39
iter:   7 17:17:06  -185.218612c -3.57  -2.62
iter:   8 17:19:41  -185.191213c -3.52  -2.74
iter:   9 17:22:16  -185.177003c -4.03  -2.87
iter:  10 17:24:51  -185.169862c -4.63  -2.98
iter:  11 17:27:28  -185.167117c -4.92  -3.04
iter:  12 17:30:05  -185.168830c -4.79  -3.09
iter:  13 17:32:42  -185.160144c -4.82  -3.09
iter:  14 17:35:19  -185.159518c -5.11  -3.27
iter:  15 17:37:56  -185.159520c -5.35  -3.33
iter:  16 17:40:34  -185.158789c -5.61  -3.34
iter:  17 17:43:11  -185.158655c -5.45  -3.42
iter:  18 17:45:46  -185.159808c -5.54  -3.49
iter:  19 17:48:25  -185.157453c -5.65  -3.42
iter:  20 17:51:05  -185.157273c -5.99  -3.67
iter:  21 17:53:27  -185.157163c -6.06  -3.73
iter:  22 17:56:04  -185.157287c -5.95  -3.74
iter:  23 17:58:44  -185.157058c -6.17  -3.83
iter:  24 18:01:24  -185.156990c -6.46  -3.89
iter:  25 18:04:04  -185.156986c -6.76  -3.94
iter:  26 18:06:46  -185.157052c -6.78  -4.00c
iter:  27 18:09:27  -185.157019c -6.75  -4.05c
iter:  28 18:12:08  -185.157141c -6.93  -4.09c
iter:  29 18:14:53  -185.157118c -7.24  -4.16c
iter:  30 18:17:34  -185.157168c -7.24  -4.21c
iter:  31 18:20:15  -185.157184c -7.37  -4.19c
iter:  32 18:22:56  -185.157238c -7.30  -4.30c
iter:  33 18:25:36  -185.157200c -7.54c -4.37c

Converged after 33 iterations.

Dipole moment: (-30.461460, 0.014274, -0.022528) |e|*Ang

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

Kinetic:       -323.135990
Potential:      +48.846552
External:        +0.000000
XC:             +95.340550
Entropy (-ST):   -3.572152
Local:           -4.422237
--------------------------
Free energy:   -186.943276
Extrapolated:  -185.157200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45379    1.44919
  0   478     -0.44242    1.40270
  0   479     -0.42876    1.34394
  0   480     -0.41153    1.26585

  1   477     -0.38085    1.11844
  1   478     -0.37669    1.09790
  1   479     -0.36046    1.01705
  1   480     -0.33811    0.90561


Fermi level: -0.35705

No gap

Forces in eV/Ang:
  0 Pd   -0.02322   -0.00657    0.05229
  1 Pd   -0.02483    0.01497   -0.04479
  2 Pd   -0.02936    0.04409   -0.06238
  3 Au    0.00790    0.00563   -0.18634
  4 Pd    0.01626   -0.08602   -0.12006
  5 Pd    0.05467    0.12262   -0.07434
  6 Au    0.06333    0.04859   -0.11573
  7 Pd   -0.03436   -0.00978   -0.04002
  8 Pd    0.03150   -0.01773    0.03502
  9 Pd   -0.00070   -0.03194    0.04696
 10 Pd    0.02595    0.05287   -0.00082
 11 Pd    0.03431   -0.10737    0.03552
 12 Pd   -0.04947   -0.08606    0.05911
 13 Pd   -0.01857   -0.00619   -0.09248
 14 Pd    0.02996   -0.06582   -0.01301
 15 Pd    0.03625   -0.00822   -0.05298
 16 Pd    0.01304    0.02370   -0.02267
 17 Pd   -0.02015    0.01283   -0.01514
 18 Pd   -0.00696   -0.00963   -0.00966
 19 Pd   -0.06070   -0.01416   -0.03914
 20 Au   -0.04155   -0.04594    0.03304
 21 Pd    0.06090   -0.00100   -0.06192
 22 Pd    0.02717    0.01588   -0.02163
 23 Pd   -0.03691   -0.04522   -0.08574
 24 Pd   -0.03152    0.04165    0.03422
 25 Au   -0.00222   -0.01727    0.06604
 26 Au    0.04829    0.04604    0.02209
 27 Pd   -0.00897   -0.05213    0.07842
 28 Pd    0.01436    0.11279   -0.01740
 29 Au   -0.06123    0.00416    0.21890
 30 Pd    0.02936    0.04773    0.00810
 31 Pd    0.00526   -0.01114    0.05845
 32 Pd    0.01624   -0.04068    0.04870
 33 Au    0.00309   -0.01749   -0.12209
 34 Pd    0.03120   -0.01298    0.05594
 35 Pd    0.02857   -0.02283    0.03714
 36 Pd   -0.02756   -0.00802   -0.05757
 37 Pd   -0.05259    0.05547   -0.05281
 38 Pd   -0.05516   -0.05609   -0.02775
 39 Pd    0.02391    0.10882   -0.09628
 40 Pd   -0.03259    0.02946   -0.04251
 41 Au   -0.05691    0.01244    0.03623
 42 Pd   -0.01008   -0.06093    0.03250
 43 Pd    0.02694    0.00340    0.00508
 44 Pd    0.03717   -0.03713    0.00481
 45 Pd    0.01287   -0.02435   -0.00266
 46 Pd   -0.01318   -0.02134    0.03086
 47 Pd   -0.04357   -0.00065    0.00582
 48 Pd    0.01104    0.02816    0.01910
 49 Pd    0.08160   -0.01998   -0.09445
 50 Pd   -0.01528   -0.05273   -0.10188
 51 Pd    0.01253    0.06169   -0.05443
 52 Pd   -0.01936    0.02140   -0.06954
 53 Au    0.04685   -0.06045   -0.09289
 54 Pd    0.04231    0.02834   -0.01280
 55 Pd   -0.07881   -0.03415   -0.04115
 56 Pd   -0.03088    0.06990    0.09821
 57 Pd    0.02535   -0.07599    0.08907
 58 Au   -0.00272    0.04524    0.14455
 59 Pd   -0.01639    0.00568    0.09070
 60 Au   -0.01756    0.05942    0.23521
 61 Au   -0.00997   -0.00054    0.18306
 62 Pd   -0.02447    0.03185   -0.07059
 63 Au    0.05344    0.01505    0.18100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697775    0.002753   10.020124    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097444    2.451633    9.986147    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.529373    0.001233    9.987862    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950232    2.449801    9.907567    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398649    3.282977   12.344823    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.983077    0.819183   12.332949    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.542440    3.267009   12.327530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094121    0.827750   12.303802    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556644    1.647256   14.645909    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977968    4.075158   14.649834    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382404    1.641244   14.625962    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770480    4.066590   14.631743    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192006    4.887179   16.976517    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792605    2.453446   16.924479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389901    4.893900   16.942534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961300    2.456290   16.927075    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543636    4.936028    9.977529    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957263    7.372435   10.009707    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378205    4.939303   10.002822    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780169    7.364701    9.994710    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223594    8.193722   12.275293    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782898    5.714950   12.296268    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.353131    8.189698   12.301854    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.992667    5.745656   12.298170    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373889    6.530875   14.611464    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.787845    9.031704   14.633524    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.203022    6.531748   14.634983    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.670003    9.043274   14.634072    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379885    0.038048   16.942020    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.619433    7.382297   17.047469    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558606    0.023849   16.959480    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795395    7.353126   16.983969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381119   -0.028770   10.009249    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.816964    2.454636    9.936743    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875229   -0.013122   10.017268    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301916    2.455336   10.014444    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678052    3.254627   12.298767    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277422    0.823352   12.315483    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213212    3.270337   12.319867    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801902    0.814809   12.333533    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199298    1.625300   14.615946    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.638692    4.070963   14.639299    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697231    1.644478   14.614832    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124500    4.070316   14.658598    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544147    4.875441   16.958031    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131978    2.466534   16.942443    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707779    4.890057   16.962858    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270838    2.459741   16.953945    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223475    4.927753   10.011220    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650290    7.368404    9.986771    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690451    4.902669    9.984690    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122790    7.389910    9.992753    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547257    8.219343   12.297916    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.101902    5.744887   12.281585    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.068521    8.212248   12.319187    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624639    5.717634   12.281905    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051447    6.566326   14.622661    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461753    9.036872   14.616810    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.552499    6.546375   14.622130    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.937436    9.037215   14.597987    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.697079    0.032941   17.045880    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.980878    7.360330   17.044439    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847854    0.032599   16.939282    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.111857    7.381385   17.043059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:29:33  -187.122515  -2.32
iter:   2 18:32:16  -193.104063  -2.13  -2.18
iter:   3 18:34:56  -185.821382  -2.52  -1.91
iter:   4 18:37:36  -185.266381  -3.51  -2.48
iter:   5 18:40:16  -185.236205  -3.93  -2.89
iter:   6 18:42:56  -185.219370c -4.51  -2.96
iter:   7 18:45:36  -185.213970c -4.76  -3.12
iter:   8 18:48:15  -185.209497c -4.55  -3.22
iter:   9 18:50:54  -185.207935c -5.13  -3.40
iter:  10 18:53:27  -185.207655c -5.69  -3.51
iter:  11 18:56:27  -185.207682c -5.51  -3.56
iter:  12 18:59:28  -185.208371c -5.67  -3.65
iter:  13 19:02:24  -185.207014c -5.79  -3.62
iter:  14 19:05:22  -185.207085c -6.40  -3.91
iter:  15 19:08:20  -185.206796c -6.55  -3.99
iter:  16 19:11:15  -185.206710c -6.38  -4.06c
iter:  17 19:14:12  -185.206588c -6.51  -4.18c
iter:  18 19:17:08  -185.206580c -6.89  -4.24c
iter:  19 19:20:03  -185.206524c -7.15  -4.17c
iter:  20 19:22:59  -185.206491c -7.30  -4.41c
iter:  21 19:25:53  -185.206494c -7.39  -4.49c
iter:  22 19:28:51  -185.206518c -7.55c -4.58c

Converged after 22 iterations.

Dipole moment: (-30.619180, -1.336143, -0.026519) |e|*Ang

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

Kinetic:       -327.240009
Potential:      +52.182941
External:        +0.000000
XC:             +96.160746
Entropy (-ST):   -3.573280
Local:           -4.523556
--------------------------
Free energy:   -186.993159
Extrapolated:  -185.206518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45768    1.44866
  0   478     -0.44724    1.40601
  0   479     -0.43243    1.34236
  0   480     -0.41537    1.26497

  1   477     -0.38539    1.12096
  1   478     -0.38020    1.09531
  1   479     -0.36332    1.01119
  1   480     -0.34241    0.90692


Fermi level: -0.36108

No gap

Forces in eV/Ang:
  0 Pd   -0.00731   -0.01482   -0.01134
  1 Pd    0.02638    0.02251   -0.04679
  2 Pd   -0.00853    0.00366   -0.02016
  3 Au    0.00926    0.00867   -0.11923
  4 Pd   -0.01159   -0.02801   -0.14836
  5 Pd   -0.02447    0.04222   -0.07207
  6 Au    0.02648   -0.00256   -0.08168
  7 Pd    0.04746   -0.00234    0.01444
  8 Pd   -0.00986   -0.03156   -0.06998
  9 Pd   -0.01340    0.03862   -0.06064
 10 Pd    0.00366   -0.03062   -0.06355
 11 Pd    0.03855    0.04077   -0.04006
 12 Pd   -0.01041   -0.01777    0.03287
 13 Pd    0.00349   -0.01272    0.00452
 14 Pd    0.00593   -0.00865    0.00970
 15 Pd    0.02021   -0.00304    0.03160
 16 Pd    0.00170   -0.00490   -0.05776
 17 Pd   -0.01541    0.00663   -0.05599
 18 Pd   -0.00120   -0.04946   -0.03922
 19 Pd   -0.00954    0.01538   -0.05137
 20 Au    0.02163    0.03523    0.01300
 21 Pd    0.01176   -0.00582    0.03323
 22 Pd    0.01941    0.00302    0.04580
 23 Pd   -0.04506   -0.02301    0.02530
 24 Pd   -0.01030    0.03256    0.04169
 25 Au   -0.02047   -0.02009    0.08581
 26 Au    0.01730    0.02369    0.06694
 27 Pd   -0.04232   -0.05615    0.03650
 28 Pd    0.00476    0.01570    0.01808
 29 Au   -0.00275   -0.01071    0.11938
 30 Pd   -0.00649    0.00227    0.02287
 31 Pd   -0.00943    0.01660    0.01788
 32 Pd   -0.00117    0.01551    0.00531
 33 Au   -0.00632   -0.00305   -0.09882
 34 Pd    0.00962    0.02080   -0.02578
 35 Pd   -0.02232   -0.01288   -0.03384
 36 Pd    0.02507    0.04032    0.02788
 37 Pd   -0.02492    0.00723    0.02212
 38 Pd   -0.04463   -0.00995   -0.04434
 39 Pd   -0.00149    0.05146   -0.06805
 40 Pd    0.01829   -0.00469   -0.03996
 41 Au   -0.00080    0.04458   -0.00911
 42 Pd   -0.00933   -0.05166    0.04987
 43 Pd   -0.00652    0.04120   -0.07661
 44 Pd    0.02243    0.01590    0.02681
 45 Pd   -0.00734   -0.02162    0.01999
 46 Pd   -0.01617    0.02259    0.01091
 47 Pd   -0.02390   -0.00487    0.01393
 48 Pd   -0.00620   -0.00466   -0.03437
 49 Pd    0.02598    0.00225   -0.04964
 50 Pd    0.00795   -0.01797   -0.09080
 51 Pd    0.01181    0.00937   -0.06958
 52 Pd   -0.01369   -0.03965    0.04342
 53 Au   -0.00313   -0.00857    0.04147
 54 Pd   -0.00912   -0.01561    0.02418
 55 Pd    0.01775   -0.00137    0.02888
 56 Pd    0.00641    0.00899    0.09002
 57 Pd    0.01860   -0.06701    0.05327
 58 Au   -0.02730    0.02275    0.06804
 59 Pd    0.03333   -0.02182    0.11720
 60 Au    0.00117   -0.01191    0.12239
 61 Au   -0.00036    0.01363    0.09767
 62 Pd    0.00878   -0.00755   -0.03079
 63 Au    0.00162   -0.00020    0.10707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695120    0.000560   10.023104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097540    2.455006    9.975522    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525569    0.003895    9.980641    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.951002    2.450471    9.870614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400121    3.275692   12.320488    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984707    0.830994   12.320705    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549544    3.267691   12.311366    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096564    0.827968   12.302661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558535    1.642783   14.638413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978189    4.077134   14.644729    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384702    1.639367   14.615508    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774806    4.064522   14.627103    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.185575    4.877463   16.987113    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791891    2.450806   16.917995    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393591    4.887235   16.942478    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966267    2.455341   16.926716    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544920    4.938830    9.965245    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953902    7.374039   10.001772    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377816    4.934322    9.996843    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774173    7.365510    9.984649    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.225996    8.197237   12.273880    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785844    5.711831   12.296086    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.354435    8.190680   12.306006    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988237    5.741561   12.295957    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370537    6.535039   14.616654    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.783718    9.030407   14.649315    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.206395    6.534880   14.646153    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.667498    9.036363   14.643092    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381536    0.049870   16.942965    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.614633    7.382063   17.086427    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.561135    0.029099   16.964315    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794135    7.352905   16.993157    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382110   -0.031614   10.013297    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818585    2.453080    9.909117    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879286   -0.012112   10.017915    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301992    2.452150   10.012714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.677758    3.257763   12.298269    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270630    0.827406   12.316281    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203870    3.265624   12.312337    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803423    0.826879   12.320980    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198770    1.624406   14.605997    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636619    4.075328   14.640209    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694796    1.634741   14.621563    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125130    4.073695   14.650250    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549675    4.871588   16.963140    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132727    2.463273   16.944381    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705408    4.889615   16.967312    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.263835    2.459258   16.956693    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224042    4.929828   10.008230    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.659770    7.367416    9.973574    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689583    4.896214    9.964751    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125324    7.396141    9.979052    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545210    8.217632   12.299112    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.101298    5.742186   12.279544    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.070923    8.213621   12.322513    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622732    5.714014   12.280327    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050918    6.572348   14.639255    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464578    9.026524   14.626808    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.549766    6.551034   14.637439    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.939237    9.037326   14.615445    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.695865    0.037647   17.085832    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.982976    7.360976   17.078190    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846109    0.036686   16.930210    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.113418    7.383107   17.077965    ( 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 19:33:06  -186.403659  -2.34
iter:   2 19:35:59  -186.134879  -2.51  -2.26
iter:   3 19:38:54  -186.841786  -2.89  -2.39
iter:   4 19:41:46  -185.274163  -3.48  -2.21
iter:   5 19:44:38  -185.260470  -4.26  -2.98
iter:   6 19:47:31  -185.251454c -4.41  -3.07
iter:   7 19:50:25  -185.246391c -4.69  -3.21
iter:   8 19:53:18  -185.245750c -4.99  -3.36
iter:   9 19:56:12  -185.245219c -5.50  -3.44
iter:  10 19:59:04  -185.251726c -5.27  -3.51
iter:  11 20:02:10  -185.244757c -5.37  -3.31
iter:  12 20:05:13  -185.244372c -5.85  -3.67
iter:  13 20:08:09  -185.243737c -6.10  -3.87
iter:  14 20:11:06  -185.243820c -6.49  -3.91
iter:  15 20:14:04  -185.243566c -6.56  -3.99
iter:  16 20:17:02  -185.243593c -6.50  -4.05c
iter:  17 20:19:58  -185.243336c -6.54  -3.94
iter:  18 20:22:54  -185.243324c -6.69  -4.16c
iter:  19 20:25:51  -185.243259c -7.04  -4.29c
iter:  20 20:28:49  -185.243311c -7.08  -4.40c
iter:  21 20:31:47  -185.243307c -7.37  -4.50c
iter:  22 20:34:46  -185.243323c -7.68c -4.57c

Converged after 22 iterations.

Dipole moment: (-31.597783, -2.564055, -0.030905) |e|*Ang

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

Kinetic:       -335.148579
Potential:      +58.731951
External:        +0.000000
XC:             +97.501718
Entropy (-ST):   -3.564858
Local:           -4.545983
--------------------------
Free energy:   -187.025752
Extrapolated:  -185.243323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46225    1.44659
  0   478     -0.45332    1.41015
  0   479     -0.43647    1.33775
  0   480     -0.42032    1.26437

  1   477     -0.39060    1.12157
  1   478     -0.38490    1.09345
  1   479     -0.36662    1.00230
  1   480     -0.34606    0.89981


Fermi level: -0.36616

No gap

Forces in eV/Ang:
  0 Pd    0.00774    0.00027   -0.00748
  1 Pd    0.02550    0.00599   -0.02193
  2 Pd    0.00758   -0.01228   -0.00517
  3 Au   -0.00431   -0.00287   -0.07141
  4 Pd   -0.02743    0.03601   -0.07962
  5 Pd   -0.03632   -0.04906   -0.04294
  6 Au   -0.01390   -0.00862   -0.05704
  7 Pd    0.01894    0.00584    0.03152
  8 Pd   -0.01535    0.00692   -0.05659
  9 Pd   -0.00110    0.01414   -0.07863
 10 Pd   -0.01219   -0.03748   -0.06590
 11 Pd   -0.01141    0.06616   -0.05790
 12 Pd    0.02236    0.03756    0.00697
 13 Pd    0.01004   -0.00261    0.00693
 14 Pd   -0.01570    0.03272   -0.00247
 15 Pd   -0.00881    0.00875   -0.00237
 16 Pd   -0.01238   -0.00542   -0.04470
 17 Pd    0.00166   -0.01065   -0.01361
 18 Pd    0.00228   -0.01648   -0.03676
 19 Pd    0.02579    0.00988    0.00611
 20 Au    0.02179    0.01041    0.00222
 21 Pd   -0.02155    0.03646    0.03933
 22 Pd    0.00190   -0.00998    0.04907
 23 Pd   -0.01100    0.02405    0.03694
 24 Pd   -0.00091    0.00334    0.04708
 25 Au   -0.00433   -0.01333    0.04635
 26 Au   -0.00448    0.01997    0.05727
 27 Pd   -0.03226   -0.01743    0.01013
 28 Pd   -0.00971   -0.06495    0.02184
 29 Au    0.02171   -0.00702    0.03845
 30 Pd   -0.01793   -0.02456    0.03114
 31 Pd   -0.00771    0.01410    0.03123
 32 Pd   -0.00949    0.03885   -0.03086
 33 Au   -0.00388    0.00231   -0.07871
 34 Pd   -0.00906    0.01948   -0.04164
 35 Pd   -0.01872    0.00503   -0.03581
 36 Pd    0.02566    0.00802    0.01657
 37 Pd    0.04291   -0.03896    0.04836
 38 Pd    0.01952    0.03863   -0.05028
 39 Pd   -0.01941   -0.06005   -0.01417
 40 Pd    0.01835   -0.00439   -0.01017
 41 Au    0.02387   -0.00168   -0.01002
 42 Pd   -0.00211    0.01870    0.04832
 43 Pd   -0.00690    0.00051   -0.02817
 44 Pd   -0.00778    0.02904    0.00866
 45 Pd   -0.01073    0.00919   -0.01651
 46 Pd    0.00075    0.02271   -0.00206
 47 Pd    0.01083   -0.00227   -0.00669
 48 Pd   -0.01113   -0.01125   -0.03975
 49 Pd   -0.02148    0.00406    0.01834
 50 Pd    0.02143    0.01722   -0.01455
 51 Pd    0.00853   -0.03735   -0.00853
 52 Pd    0.00459   -0.03309    0.06787
 53 Au   -0.02584    0.03582    0.01013
 54 Pd   -0.01934   -0.02016    0.02834
 55 Pd    0.04372    0.03652    0.02616
 56 Pd    0.01222   -0.02240    0.07084
 57 Pd   -0.01111    0.00371   -0.00489
 58 Au   -0.00764   -0.00056    0.04608
 59 Pd    0.03714   -0.03806    0.06994
 60 Au    0.01152   -0.03386    0.04640
 61 Au   -0.00638    0.00209    0.03191
 62 Pd    0.02450   -0.03470    0.02916
 63 Au   -0.01865   -0.00596    0.05182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694524   -0.000148   10.025376    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099534    2.457125    9.967383    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.524210    0.004452    9.975302    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950584    2.450179    9.840406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397915    3.276052   12.299117    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982713    0.831527   12.309130    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551825    3.268000   12.295057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097831    0.828825   12.305011    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558545    1.642223   14.629862    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978744    4.077892   14.634245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384676    1.635416   14.602864    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774680    4.068679   14.618688    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.184468    4.876180   16.994024    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792363    2.449344   16.913068    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393852    4.887047   16.941382    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967745    2.456005   16.923629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544094    4.940400    9.953851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952458    7.373420    9.997420    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377823    4.931093    9.989678    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.773531    7.366401    9.981170    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.228650    8.198206   12.273501    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785234    5.715481   12.298801    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355170    8.190024   12.312915    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.985335    5.742701   12.297004    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368258    6.537352   14.625250    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.781581    9.028284   14.662639    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.207956    6.539466   14.658276    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.663140    9.031280   14.649791    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381196    0.049115   16.945455    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.613783    7.381492   17.113768    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.560949    0.029536   16.970712    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792839    7.353814   17.003379    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381723   -0.029262   10.012023    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819316    2.452275    9.883711    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880568   -0.009950   10.014677    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300965    2.451117   10.008897    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679549    3.258749   12.297879    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272835    0.825035   12.321545    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202082    3.267674   12.302187    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802103    0.825283   12.312692    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199578    1.624097   14.599673    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637660    4.075880   14.640480    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693289    1.632800   14.630824    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125372    4.073950   14.644930    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.551546    4.872012   16.966237    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132229    2.463151   16.942189    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704588    4.891141   16.969761    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261477    2.458858   16.956827    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223290    4.930226   10.002760    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.662753    7.366901    9.968777    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691464    4.894627    9.953036    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127748    7.395296    9.971865    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544883    8.214140   12.306088    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.098390    5.744844   12.275982    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.070854    8.212834   12.327136    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625412    5.716477   12.280987    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051417    6.573712   14.657041    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464329    9.022454   14.631401    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.548256    6.553592   14.652909    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943749    9.033045   14.632225    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.696384    0.037324   17.115097    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.983083    7.361027   17.101792    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847690    0.035103   16.929009    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.112718    7.383580   17.104621    ( 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 20:38:51  -185.973520  -2.60
iter:   2 20:41:40  -187.926914  -2.57  -2.36
iter:   3 20:44:29  -185.878822  -2.86  -2.13
iter:   4 20:47:17  -185.284598  -3.80  -2.45
iter:   5 20:50:06  -185.278131  -4.38  -3.08
iter:   6 20:52:52  -185.268791c -4.63  -3.14
iter:   7 20:54:59  -185.265181c -4.69  -3.29
iter:   8 20:57:06  -185.264359c -5.29  -3.46
iter:   9 20:59:13  -185.265253c -5.72  -3.54
iter:  10 21:01:20  -185.264358c -5.77  -3.51
iter:  11 21:03:26  -185.263693c -5.51  -3.57
iter:  12 21:05:32  -185.263179c -6.05  -3.87
iter:  13 21:07:38  -185.262958c -6.48  -3.96
iter:  14 21:09:44  -185.262945c -6.46  -3.99
iter:  15 21:11:51  -185.262763c -6.38  -4.14c
iter:  16 21:13:57  -185.262841c -6.62  -4.06c
iter:  17 21:16:03  -185.262542c -6.76  -4.07c
iter:  18 21:18:10  -185.262576c -7.26  -4.41c
iter:  19 21:20:16  -185.262583c -7.52c -4.49c

Converged after 19 iterations.

Dipole moment: (-32.017926, -3.040453, -0.030497) |e|*Ang

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

Kinetic:       -341.658226
Potential:      +64.175201
External:        +0.000000
XC:             +98.553905
Entropy (-ST):   -3.556311
Local:           -4.555307
--------------------------
Free energy:   -187.040738
Extrapolated:  -185.262583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46613    1.44765
  0   478     -0.45755    1.41271
  0   479     -0.44012    1.33792
  0   480     -0.42334    1.26161

  1   477     -0.39374    1.11923
  1   478     -0.38863    1.09399
  1   479     -0.36958    0.99901
  1   480     -0.34859    0.89447


Fermi level: -0.36978

No gap

Forces in eV/Ang:
  0 Pd    0.01195    0.00244    0.00286
  1 Pd    0.00349   -0.01553   -0.00852
  2 Pd    0.00710   -0.02000    0.00414
  3 Au   -0.00578   -0.00595   -0.01985
  4 Pd   -0.00716    0.02637   -0.04155
  5 Pd   -0.03411   -0.05284   -0.02056
  6 Au   -0.02227   -0.00230   -0.02291
  7 Pd    0.00258   -0.00663    0.03434
  8 Pd   -0.00977    0.01318   -0.03449
  9 Pd   -0.00559   -0.00531   -0.06032
 10 Pd   -0.01540   -0.01690   -0.03941
 11 Pd   -0.02005    0.03797   -0.04733
 12 Pd    0.02670    0.03871   -0.01911
 13 Pd   -0.00229    0.00465   -0.01949
 14 Pd   -0.02156    0.02397   -0.01770
 15 Pd   -0.01413    0.00681   -0.03945
 16 Pd   -0.00389   -0.00227   -0.02497
 17 Pd    0.01636   -0.00359    0.02572
 18 Pd    0.00343    0.01632   -0.01589
 19 Pd    0.02677    0.00416    0.03440
 20 Au   -0.00553    0.00106    0.01522
 21 Pd   -0.01881    0.04303    0.02161
 22 Pd    0.00084   -0.00790    0.03278
 23 Pd   -0.00427    0.04175    0.02705
 24 Pd    0.00009   -0.01134    0.03607
 25 Au   -0.00112    0.02217    0.00626
 26 Au    0.00182   -0.01029    0.02263
 27 Pd   -0.01201    0.01207    0.00169
 28 Pd   -0.01280   -0.06025   -0.00211
 29 Au    0.02134   -0.00213   -0.01874
 30 Pd   -0.01131   -0.01057    0.01608
 31 Pd   -0.00405    0.00428    0.03714
 32 Pd   -0.00500    0.01628   -0.03977
 33 Au   -0.00243    0.00291   -0.02057
 34 Pd   -0.00861   -0.00402   -0.01381
 35 Pd   -0.00183    0.00813   -0.01541
 36 Pd    0.01272   -0.00649   -0.00081
 37 Pd    0.03902   -0.04162    0.03799
 38 Pd    0.02460    0.02612   -0.03760
 39 Pd    0.00127   -0.05170   -0.00476
 40 Pd    0.00113   -0.00668   -0.00634
 41 Au    0.00004    0.00441   -0.02473
 42 Pd    0.01183    0.01177    0.02729
 43 Pd    0.01355   -0.00288   -0.02263
 44 Pd   -0.01622    0.00982   -0.00583
 45 Pd   -0.00153    0.01532   -0.02519
 46 Pd    0.01090    0.00658   -0.00416
 47 Pd    0.02268   -0.00382   -0.00848
 48 Pd   -0.00462   -0.00051   -0.01825
 49 Pd   -0.03049    0.00473    0.04345
 50 Pd    0.00390    0.02619    0.02740
 51 Pd   -0.00223   -0.01854    0.02497
 52 Pd    0.02043   -0.01282    0.04663
 53 Au   -0.00375    0.02834    0.03957
 54 Pd   -0.01694   -0.01711    0.01375
 55 Pd    0.02381    0.03178    0.02786
 56 Pd    0.01571   -0.02522    0.03065
 57 Pd   -0.01776    0.02786   -0.00874
 58 Au   -0.01226   -0.01994    0.00221
 59 Pd    0.02387   -0.01883    0.03377
 60 Au    0.01426   -0.01826   -0.01410
 61 Au   -0.00833   -0.00580   -0.00879
 62 Pd    0.01499   -0.02747    0.03985
 63 Au   -0.01705   -0.00361    0.00004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695599   -0.000217   10.027103    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100328    2.455921    9.963041    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.524307    0.002555    9.973358    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949883    2.449444    9.826065    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396542    3.278163   12.284787    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978152    0.826669   12.301558    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.550552    3.268532   12.285224    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.098345    0.827931   12.309848    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557620    1.643359   14.622910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977976    4.077144   14.623488    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382980    1.632688   14.593678    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772746    4.073585   14.610242    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.187012    4.879691   16.994325    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791884    2.449420   16.907644    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391453    4.889185   16.938510    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966910    2.456958   16.916759    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543578    4.940822    9.946677    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953919    7.373035    9.999203    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378178    4.931992    9.985194    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.776024    7.367101    9.984022    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.228038    8.198143   12.276182    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783561    5.722317   12.301752    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.356080    8.189046   12.319234    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983031    5.747867   12.299843    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367100    6.537305   14.633326    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.780681    9.030399   14.668632    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.209539    6.540120   14.665370    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.659880    9.030370   14.653287    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379603    0.042519   16.945643    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.615517    7.381031   17.122555    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559755    0.028979   16.974867    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791958    7.354592   17.012209    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381188   -0.026949   10.007008    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819157    2.452168    9.871694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880282   -0.010014   10.012652    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300736    2.451510   10.006126    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.681526    3.258301   12.296961    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277743    0.819617   12.327468    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203779    3.270814   12.293593    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802337    0.819910   12.307810    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199554    1.623531   14.596179    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636978    4.077220   14.637613    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694321    1.632514   14.637883    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127710    4.074021   14.639881    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550551    4.873006   16.966499    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132043    2.464672   16.938261    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705551    4.892276   16.970389    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.263133    2.458174   16.955893    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222589    4.930678    9.998882    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660806    7.367124    9.971670    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692287    4.896864    9.951503    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128344    7.393600    9.972076    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547219    8.211502   12.313546    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.097891    5.748387   12.279452    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.069093    8.210586   12.330194    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.628250    5.720944   12.284604    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053280    6.571760   14.668103    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462366    9.023510   14.633240    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.545892    6.552380   14.660003    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948209    9.029270   14.643583    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.698223    0.035576   17.125300    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.981783    7.360336   17.110266    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849843    0.031342   16.932844    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.111058    7.383441   17.115126    ( 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 21:23:21  -185.488233  -2.91
iter:   2 21:25:30  -185.401382  -3.25  -2.67
iter:   3 21:27:39  -185.422112c -3.81  -2.83
iter:   4 21:29:48  -185.283798c -4.31  -2.71
iter:   5 21:31:55  -185.278064c -4.91  -3.23
iter:   6 21:34:03  -185.275706c -4.99  -3.39
iter:   7 21:36:11  -185.274615c -5.21  -3.53
iter:   8 21:38:19  -185.274303c -5.67  -3.65
iter:   9 21:40:26  -185.274732c -5.94  -3.73
iter:  10 21:42:35  -185.275427c -5.83  -3.71
iter:  11 21:44:42  -185.273828c -5.91  -3.61
iter:  12 21:46:50  -185.273686c -6.24  -3.97
iter:  13 21:48:58  -185.273685c -6.70  -4.06c
iter:  14 21:51:06  -185.273627c -6.94  -4.10c
iter:  15 21:53:14  -185.273708c -6.74  -4.16c
iter:  16 21:55:27  -185.273625c -6.81  -4.15c
iter:  17 21:57:53  -185.273537c -7.08  -4.13c
iter:  18 22:00:38  -185.273480c -7.29  -4.38c
iter:  19 22:03:27  -185.273491c -7.45c -4.46c

Converged after 19 iterations.

Dipole moment: (-31.597932, -2.688080, -0.030269) |e|*Ang

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

Kinetic:       -343.545147
Potential:      +65.729887
External:        +0.000000
XC:             +98.882845
Entropy (-ST):   -3.550307
Local:           -4.565923
--------------------------
Free energy:   -187.048645
Extrapolated:  -185.273491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46829    1.45155
  0   478     -0.45913    1.41435
  0   479     -0.44170    1.33964
  0   480     -0.42406    1.25944

  1   477     -0.39453    1.11730
  1   478     -0.39006    1.09519
  1   479     -0.37080    0.99919
  1   480     -0.34925    0.89187


Fermi level: -0.37096

No gap

Forces in eV/Ang:
  0 Pd    0.00545    0.00349    0.01463
  1 Pd   -0.00734   -0.01849    0.00040
  2 Pd    0.00370   -0.01165    0.00750
  3 Au   -0.00348   -0.00150    0.00631
  4 Pd    0.00459   -0.00043   -0.01900
  5 Pd   -0.00545   -0.01937   -0.01201
  6 Au   -0.00059   -0.00070   -0.02463
  7 Pd   -0.00514   -0.00069    0.00492
  8 Pd    0.00579    0.00684   -0.01481
  9 Pd    0.00383   -0.01229   -0.03834
 10 Pd   -0.00378    0.00347   -0.02963
 11 Pd   -0.01817   -0.00990   -0.03179
 12 Pd    0.01220    0.01004   -0.02326
 13 Pd   -0.00636    0.00515   -0.04689
 14 Pd   -0.01147   -0.00223   -0.01957
 15 Pd   -0.00109   -0.00249   -0.05411
 16 Pd   -0.00285    0.00300    0.00147
 17 Pd    0.01104    0.00538    0.03612
 18 Pd   -0.00076    0.01992   -0.00270
 19 Pd    0.01460    0.00270    0.03005
 20 Au   -0.00848    0.00293    0.02862
 21 Pd   -0.01089    0.00801    0.00333
 22 Pd   -0.00132    0.00341    0.02493
 23 Pd    0.00423    0.01176    0.00330
 24 Pd    0.00569   -0.00091    0.02496
 25 Au    0.01425   -0.00401    0.00980
 26 Au   -0.01377    0.01018    0.00854
 27 Pd   -0.00149    0.01605   -0.00714
 28 Pd   -0.00532   -0.01906   -0.01090
 29 Au    0.00275    0.00370   -0.02237
 30 Pd   -0.00141    0.00065    0.00698
 31 Pd    0.00472    0.00322    0.02740
 32 Pd    0.00330   -0.00095   -0.02817
 33 Au    0.00016   -0.00081    0.00983
 34 Pd   -0.00151   -0.01094    0.01437
 35 Pd    0.00270   -0.00076    0.00516
 36 Pd   -0.00432   -0.01343   -0.01197
 37 Pd    0.01050   -0.01191    0.01366
 38 Pd    0.00737   -0.00347   -0.01972
 39 Pd    0.00672   -0.01562   -0.00768
 40 Pd   -0.00772   -0.00301   -0.00233
 41 Au   -0.00034   -0.02387   -0.01542
 42 Pd   -0.00651    0.02254    0.00223
 43 Pd    0.00065   -0.01179   -0.00853
 44 Pd   -0.00971    0.00003   -0.00805
 45 Pd    0.00736    0.00620   -0.01429
 46 Pd    0.00790   -0.00781   -0.00061
 47 Pd    0.00557   -0.00146   -0.01621
 48 Pd    0.00083    0.00214    0.00139
 49 Pd   -0.01653    0.00430    0.03934
 50 Pd    0.00203    0.02233    0.04748
 51 Pd   -0.00445   -0.00509    0.04205
 52 Pd    0.00942    0.01620    0.02437
 53 Au    0.00552    0.00437    0.00964
 54 Pd   -0.00569    0.00635    0.00810
 55 Pd    0.00382    0.00913    0.01390
 56 Pd    0.00865   -0.00322    0.00105
 57 Pd   -0.00176    0.02262   -0.00506
 58 Au    0.00049    0.00256    0.00235
 59 Pd   -0.01110   -0.00549    0.01680
 60 Au    0.00706   -0.00587   -0.01891
 61 Au   -0.01229   -0.00493   -0.00953
 62 Pd   -0.00011   -0.00569    0.02980
 63 Au    0.00202   -0.00065   -0.00908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696828    0.000136   10.030125    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100023    2.452901    9.960380    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.524829    0.000019    9.973198    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949118    2.448983    9.818253    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396251    3.278804   12.272826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974932    0.821913   12.294919    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.550295    3.268721   12.275179    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.098326    0.827480   12.312990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557980    1.644611   14.616423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978116    4.075342   14.611569    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381677    1.631537   14.583712    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769476    4.074878   14.600751    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189974    4.882686   16.991461    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790786    2.450076   16.897784    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388635    4.889799   16.934266    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966635    2.457010   16.905485    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542808    4.941437    9.942713    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956028    7.373692   10.004801    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378190    4.934711    9.981989    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.779346    7.368040    9.989329    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.226785    8.198846   12.282120    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781258    5.726826   12.304087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.356596    8.189148   12.326790    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.981980    5.751711   12.301897    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367272    6.537720   14.641797    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.782309    9.030114   14.674423    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.208333    6.542764   14.671176    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.657377    9.031466   14.654441    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378090    0.036549   16.944425    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.616662    7.381235   17.125261    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558849    0.028720   16.978360    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792171    7.355744   17.020978    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381415   -0.025611   10.000362    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819001    2.451921    9.865742    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880026   -0.011325   10.013490    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300698    2.451392   10.005135    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682147    3.256479   12.294952    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281535    0.815309   12.332688    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205232    3.271752   12.285713    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803291    0.815393   12.303302    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198630    1.622870   14.593684    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636731    4.074455   14.633966    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693537    1.635460   14.642441    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128708    4.072615   14.635369    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548891    4.873851   16.965738    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132952    2.466070   16.934361    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706974    4.891970   16.970759    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264410    2.457585   16.953013    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222258    4.931109    9.996702    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.657721    7.367880    9.978401    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693276    4.901131    9.956820    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128182    7.391920    9.977752    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549481    8.212211   12.321503    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.098377    5.750660   12.282472    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067304    8.210358   12.333298    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630449    5.724563   12.288742    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055489    6.570546   14.675119    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461439    9.026539   14.634050    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.544629    6.552735   14.665279    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949057    9.026111   14.653427    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700179    0.033586   17.129352    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.979156    7.359448   17.114396    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851038    0.028470   16.938904    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.110711    7.383257   17.120527    ( 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 22:07:22  -185.349604  -3.04
iter:   2 22:10:08  -185.359531  -3.60  -2.89
iter:   3 22:12:55  -185.428795c -3.89  -2.88
iter:   4 22:15:42  -185.283082c -4.41  -2.72
iter:   5 22:18:29  -185.282051c -5.02  -3.39
iter:   6 22:21:13  -185.280880c -5.20  -3.50
iter:   7 22:24:00  -185.280309c -5.36  -3.63
iter:   8 22:26:45  -185.280254c -5.73  -3.77
iter:   9 22:29:31  -185.280839c -5.87  -3.87
iter:  10 22:32:16  -185.280165c -6.05  -3.78
iter:  11 22:35:01  -185.279943c -6.13  -3.83
iter:  12 22:37:35  -185.279851c -6.48  -4.11c
iter:  13 22:40:01  -185.279846c -6.84  -4.19c
iter:  14 22:42:27  -185.279816c -6.99  -4.25c
iter:  15 22:44:53  -185.279838c -7.01  -4.32c
iter:  16 22:47:19  -185.279729c -7.12  -4.31c
iter:  17 22:49:45  -185.279725c -7.40c -4.35c

Converged after 17 iterations.

Dipole moment: (-31.198774, -2.187221, -0.030155) |e|*Ang

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

Kinetic:       -343.143640
Potential:      +65.347572
External:        +0.000000
XC:             +98.850487
Entropy (-ST):   -3.545730
Local:           -4.561280
--------------------------
Free energy:   -187.052590
Extrapolated:  -185.279725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46947    1.45565
  0   478     -0.45977    1.41640
  0   479     -0.44222    1.34132
  0   480     -0.42367    1.25694

  1   477     -0.39495    1.11867
  1   478     -0.39009    1.09468
  1   479     -0.37145    1.00175
  1   480     -0.34929    0.89138


Fermi level: -0.37110

No gap

Forces in eV/Ang:
  0 Pd   -0.00156   -0.00363    0.01651
  1 Pd   -0.01354   -0.00845   -0.00096
  2 Pd   -0.00049   -0.00493    0.01089
  3 Au    0.00110    0.00170    0.00855
  4 Pd    0.01052   -0.01199   -0.00133
  5 Pd    0.01628    0.01327   -0.00582
  6 Au    0.00422    0.00207   -0.00427
  7 Pd   -0.00868   -0.00022   -0.00063
  8 Pd   -0.00498   -0.00377   -0.00471
  9 Pd   -0.00428    0.00891   -0.00771
 10 Pd    0.00371    0.00678   -0.01480
 11 Pd    0.00576   -0.01648   -0.01070
 12 Pd   -0.00784   -0.01733   -0.02710
 13 Pd   -0.00534    0.00356   -0.04081
 14 Pd    0.00381   -0.01727   -0.01485
 15 Pd    0.00661   -0.00520   -0.04137
 16 Pd    0.00082    0.00945    0.01422
 17 Pd    0.00468    0.00931    0.03329
 18 Pd   -0.00153    0.01857    0.00356
 19 Pd   -0.00172    0.00033    0.02441
 20 Au   -0.01341   -0.00276    0.01847
 21 Pd    0.00456   -0.01874   -0.00609
 22 Pd    0.00095    0.00814    0.02061
 23 Pd    0.01110   -0.00995   -0.00298
 24 Pd   -0.00223   -0.00060    0.00095
 25 Au   -0.01111    0.01798    0.00723
 26 Au    0.00261   -0.02567   -0.00756
 27 Pd    0.01701    0.01451   -0.00584
 28 Pd    0.00493    0.02280   -0.01285
 29 Au   -0.00200   -0.00025   -0.01652
 30 Pd    0.00812    0.01549   -0.00104
 31 Pd   -0.00150   -0.00871    0.01909
 32 Pd    0.00556   -0.01595   -0.01328
 33 Au    0.00247    0.00062    0.01225
 34 Pd    0.00838   -0.01316    0.02198
 35 Pd    0.00476   -0.00386    0.00745
 36 Pd   -0.00590   -0.00816   -0.01105
 37 Pd   -0.00853    0.01256   -0.00228
 38 Pd   -0.00648   -0.01086    0.00647
 39 Pd    0.00347    0.01674   -0.00877
 40 Pd   -0.00762   -0.00782    0.00125
 41 Au   -0.01746    0.01483   -0.00607
 42 Pd    0.00496   -0.01834   -0.02165
 43 Pd    0.00396   -0.00303   -0.00228
 44 Pd    0.00319   -0.01392   -0.01610
 45 Pd    0.01205   -0.00544   -0.00196
 46 Pd   -0.00130   -0.01362   -0.00581
 47 Pd   -0.01065   -0.00151   -0.00492
 48 Pd    0.00528    0.00603    0.01560
 49 Pd   -0.00268    0.00341    0.02650
 50 Pd   -0.00471    0.00385    0.03709
 51 Pd   -0.00135    0.00992    0.03708
 52 Pd   -0.00069    0.01689    0.00383
 53 Au    0.01740   -0.01185    0.01577
 54 Pd    0.00631    0.01527    0.00396
 55 Pd   -0.02533   -0.01273    0.01801
 56 Pd   -0.01132    0.00263   -0.02340
 57 Pd    0.00392    0.00655    0.00724
 58 Au    0.00841   -0.00589   -0.00897
 59 Pd   -0.00861    0.01934    0.00019
 60 Au   -0.00317    0.00825   -0.01899
 61 Au    0.00457   -0.00648    0.00210
 62 Pd   -0.01205    0.02031    0.01585
 63 Au    0.00112   -0.00121   -0.00831

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    78.055    78.054   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    319.751   319.751   1.2% |
Hamiltonian:                                35.178     0.193   0.0% |
 Atomic:                                     5.244     3.107   0.0% |
  XC Correction:                             2.137     2.137   0.0% |
 Calculate atomic Hamiltonians:             22.763    22.763   0.1% |
 Communicate:                                0.025     0.025   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.097     0.097   0.0% |
 XC 3D grid:                                 6.854     6.854   0.0% |
LCAO initialization:                       191.823     0.373   0.0% |
 LCAO eigensolver:                           8.518     0.003   0.0% |
  Calculate projections:                     0.119     0.119   0.0% |
  DenseAtomicCorrection:                     0.095     0.095   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.117     1.117   0.0% |
  Potential matrix:                          7.108     7.108   0.0% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                             180.970   180.970   0.7% |
 Set positions (LCAO WFS):                   1.962     0.445   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.107     1.107   0.0% |
  ST tci:                                    0.330     0.330   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.773     0.773   0.0% |
Redistribute:                                0.102     0.102   0.0% |
SCF-cycle:                               26780.465   729.206   2.7% ||
 Davidson:                               23394.968  4609.812  16.8% |------|
  Apply H:                                1923.921  1885.270   6.9% |--|
   HMM T:                                   38.651    38.651   0.1% |
  Subspace diag:                          3759.332     0.064   0.0% |
   calc_h_matrix:                         2640.710   742.301   2.7% ||
    Apply H:                              1898.409  1858.155   6.8% |--|
     HMM T:                                 40.253    40.253   0.1% |
   diagonalize:                             82.296    82.296   0.3% |
   rotate_psi:                            1036.261  1036.261   3.8% |-|
  calc. matrices:                         8255.054  4442.202  16.2% |-----|
   Apply H:                               3812.852  3736.150  13.6% |----|
    HMM T:                                  76.701    76.701   0.3% |
  diagonalize:                            3064.937  3064.937  11.1% |---|
  rotate_psi:                             1781.912  1781.912   6.5% |--|
 Density:                                 1746.560     0.012   0.0% |
  Atomic density matrices:                   4.489     4.489   0.0% |
  Mix:                                     695.741   695.741   2.5% ||
  Multipole moments:                         0.213     0.213   0.0% |
  Pseudo density:                         1046.104  1046.093   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              817.672     4.372   0.0% |
  Atomic:                                   93.874    41.121   0.1% |
   XC Correction:                           52.752    52.752   0.2% |
  Calculate atomic Hamiltonians:           549.472   549.472   2.0% ||
  Communicate:                               1.671     1.671   0.0% |
  Poisson:                                   2.023     2.023   0.0% |
  XC 3D grid:                              166.260   166.260   0.6% |
 Orthonormalize:                            92.060     0.004   0.0% |
  calc_s_matrix:                            16.311    16.311   0.1% |
  inverse-cholesky:                          1.614     1.614   0.0% |
  projections:                              50.578    50.578   0.2% |
  rotate_psi_s:                             23.552    23.552   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      95.143    95.143   0.3% |
-------------------------------------------------------------------
Total:                                             27501.293 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:50:25 2023
