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

User:   lacmarco@node042.cluster
Date:   Mon Mar 27 15:19:04 2023
Arch:   x86_64
Pid:    77007
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: 253.05 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 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 Au     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 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:24:42  -239.834051
iter:   2 15:26:40  -222.678245  -1.32  -1.20
iter:   3 15:28:38  -210.186648  -1.29  -1.27
iter:   4 15:30:37  -227.301788  -0.71  -1.35
iter:   5 15:32:34  -196.533368  -1.27  -1.47
iter:   6 15:34:32  -189.870243  -1.98  -1.77
iter:   7 15:36:31  -188.744894  -2.40  -1.81
iter:   8 15:38:27  -187.881921  -2.11  -1.87
iter:   9 15:40:26  -185.697733  -2.31  -1.92
iter:  10 15:42:27  -185.476994  -2.83  -2.07
iter:  11 15:44:25  -185.358695c -2.91  -2.14
iter:  12 15:46:23  -185.226433c -3.40  -2.22
iter:  13 15:48:22  -185.074893c -2.94  -2.31
iter:  14 15:50:20  -185.090819c -3.46  -2.48
iter:  15 15:52:20  -185.051697c -3.78  -2.59
iter:  16 15:54:22  -184.992920c -3.89  -2.64
iter:  17 15:56:23  -184.972680c -4.08  -2.81
iter:  18 15:58:24  -184.969612c -4.13  -2.94
iter:  19 16:00:26  -184.963077c -4.79  -3.05
iter:  20 16:02:27  -184.962994c -4.75  -3.15
iter:  21 16:04:28  -184.972701c -4.94  -3.22
iter:  22 16:06:29  -184.960453c -4.86  -3.10
iter:  23 16:08:42  -184.959793c -5.40  -3.44
iter:  24 16:11:40  -184.959474c -5.79  -3.55
iter:  25 16:14:36  -184.959590c -5.70  -3.64
iter:  26 16:17:25  -184.959189c -5.95  -3.67
iter:  27 16:20:17  -184.959665c -5.97  -3.80
iter:  28 16:23:10  -184.959213c -6.42  -3.73
iter:  29 16:26:04  -184.959126c -6.72  -3.86
iter:  30 16:28:59  -184.959215c -6.55  -3.96
iter:  31 16:31:51  -184.959245c -6.55  -4.04c
iter:  32 16:34:44  -184.959273c -6.86  -4.11c
iter:  33 16:37:32  -184.959296c -6.89  -4.21c
iter:  34 16:40:24  -184.959317c -7.04  -4.19c
iter:  35 16:43:14  -184.959206c -6.91  -4.21c
iter:  36 16:46:03  -184.959198c -7.41c -4.54c

Converged after 36 iterations.

Dipole moment: (-28.691333, 1.476273, -0.001213) |e|*Ang

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

Kinetic:       -305.605683
Potential:      +33.748880
External:        +0.000000
XC:             +93.143144
Entropy (-ST):   -3.541451
Local:           -4.474814
--------------------------
Free energy:   -186.729924
Extrapolated:  -184.959198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46084    1.48008
  0   478     -0.44507    1.41718
  0   479     -0.43127    1.35857
  0   480     -0.41551    1.28808

  1   477     -0.40046    1.21765
  1   478     -0.38419    1.13893
  1   479     -0.36112    1.02448
  1   480     -0.33454    0.89202


Fermi level: -0.35622

No gap

Forces in eV/Ang:
  0 Pd   -0.10979    0.00851    0.06770
  1 Pd    0.00897    0.02069    0.07091
  2 Au   -0.20683    0.14410   -0.64223
  3 Pd    0.00867    0.20681    0.05899
  4 Pd    0.06484   -0.09430    0.05810
  5 Pd    0.01496    0.47252    0.37632
  6 Pd   -0.04480   -0.12773    0.09593
  7 Pd   -0.12262    0.26169   -0.08288
  8 Pd    0.28375    0.17094   -0.08145
  9 Pd    0.10807   -0.17020   -0.08340
 10 Pd   -0.15860    0.03127   -0.03959
 11 Pd   -0.06509    0.11076   -0.09144
 12 Pd    0.05582   -0.09357   -0.08173
 13 Pd   -0.08040    0.04872   -0.00934
 14 Pd    0.07028   -0.12287   -0.08740
 15 Pd    0.04796   -0.14475   -0.09111
 16 Pd    0.05085   -0.06721   -0.02855
 17 Pd    0.06946    0.05118   -0.15483
 18 Pd    0.08527   -0.04758    0.01015
 19 Pd   -0.12261   -0.15932   -0.06127
 20 Au   -0.13905   -0.27303    0.03520
 21 Pd    0.07777   -0.18976    0.06511
 22 Pd   -0.03025    0.06578   -0.10381
 23 Au    0.11915   -0.19949    0.00041
 24 Pd   -0.07736   -0.19735   -0.07865
 25 Au    0.16155   -0.04196   -0.26394
 26 Pd    0.18008   -0.32212   -0.02440
 27 Pd    0.21641    0.09774    0.23095
 28 Pd   -0.04301   -0.00557   -0.10997
 29 Pd    0.16045   -0.00960   -0.09730
 30 Pd    0.29672    0.17542    0.09575
 31 Au    0.10649   -0.30569    0.62389
 32 Au    0.18658    0.15386   -0.66251
 33 Pd    0.07112    0.12277    0.11052
 34 Pd    0.12998    0.09422   -0.05668
 35 Pd   -0.08324   -0.12441    0.12219
 36 Pd    0.02005   -0.00832    0.02447
 37 Pd    0.05098    0.06851   -0.26018
 38 Pd   -0.04620    0.08575   -0.07776
 39 Pd    0.03953    0.31886    0.06881
 40 Au   -0.24956    0.03232   -0.00143
 41 Pd   -0.00864    0.29264   -0.06064
 42 Au    0.10354    0.39050   -0.20226
 43 Pd   -0.03827    0.06970   -0.21618
 44 Au    0.01168   -0.00860    0.40052
 45 Pd    0.08023    0.05704    0.09523
 46 Pd   -0.14890    0.00239   -0.08745
 47 Pd   -0.05616    0.20970    0.17698
 48 Pd   -0.14791   -0.00263    0.08183
 49 Pd   -0.05454   -0.22055   -0.23601
 50 Au    0.01229    0.01010   -0.43661
 51 Pd    0.10913   -0.08542   -0.22120
 52 Au    0.14883    0.15905   -0.01639
 53 Pd   -0.07044   -0.24928    0.20915
 54 Au    0.03167   -0.18458    0.26063
 55 Pd   -0.09955   -0.24776    0.20351
 56 Pd   -0.03381   -0.08389    0.11142
 57 Pd   -0.08501   -0.05283    0.25741
 58 Pd   -0.06813    0.06042    0.11474
 59 Pd   -0.22937   -0.26968   -0.08001
 60 Au   -0.20592    0.09375    0.83210
 61 Pd   -0.15338   -0.00509   -0.02144
 62 Pd   -0.14089   -0.10534    0.06254
 63 Pd   -0.07457    0.13309   -0.10096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691293    0.000851   10.006770    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121933    2.459441   10.007091    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.519117    0.014410    9.935777    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959432    2.478053   10.005899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383813    3.267066   12.322643    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960061    0.866376   12.354465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535320    3.263723   12.326426    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108774    0.845293   12.308545    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568175    1.655342   14.625520    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969372    4.078600   14.625326    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361470    1.641375   14.629707    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789585    4.106696   14.624521    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220440    4.905387   16.942325    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788054    2.462244   16.949563    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384358    4.902457   16.941757    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963361    2.442897   16.941386    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544886    4.908023    9.997145    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965511    7.377234    9.984517    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385856    4.909986   10.001015    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783833    7.356184    9.993873    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.200954    8.163937   12.320352    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.803871    5.714892   12.323344    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374304    8.197818   12.306452    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970480    5.713919   12.316873    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369593    6.533257   14.625800    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.812249    9.006168   14.607271    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232866    6.520780   14.631226    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655264    9.020138   14.656760    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373028   -0.000557   16.939501    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649668    7.371157   16.940767    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.569473    0.017542   16.960073    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.806743    7.341547   17.012886    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.395988    0.015386    9.933749    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803205    2.469649   10.011052    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.877741    0.009422    9.994332    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275184    2.444932   10.012219    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704277    3.275664   12.319280    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288605    0.825975   12.290815    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210239    3.285071   12.309057    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800047    0.851010   12.323714    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.189902    1.641480   14.633522    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632758    4.124884   14.627601    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.712626    1.677298   14.613439    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117209    4.102590   14.612047    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540969    4.913885   16.990550    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129059    2.463076   16.960020    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687382    4.914983   16.941753    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277891    2.478342   16.968195    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200068    4.914481   10.008183    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628169    7.350061    9.976399    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703500    4.915754    9.956339    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131949    7.363574    9.977880    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.554684    8.207145   12.315194    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113992    5.708940   12.337747    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.055554    8.172782   12.342895    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623668    5.709092   12.337183    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049006    6.544603   14.644807    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462650    9.005081   14.659406    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532988    6.559034   14.645139    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.935628    8.983396   14.625665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.681679    0.009375   17.033708    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943227    7.371607   16.948354    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.850654   -0.010534   16.956752    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113579    7.385425   16.940402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:50:03  -192.411616  -1.49
iter:   2 16:52:51  -191.357545  -1.85  -1.91
iter:   3 16:55:40  -191.982137  -2.10  -1.94
iter:   4 16:58:31  -186.158808  -2.55  -1.92
iter:   5 17:01:22  -185.579105  -3.15  -2.33
iter:   6 17:04:13  -185.405216  -3.36  -2.51
iter:   7 17:07:04  -185.317340c -3.42  -2.64
iter:   8 17:09:55  -185.291020c -3.89  -2.79
iter:   9 17:12:44  -185.291655c -3.99  -2.91
iter:  10 17:15:33  -185.280912c -4.63  -2.97
iter:  11 17:18:20  -185.273385c -4.80  -3.05
iter:  12 17:21:08  -185.271922c -4.78  -3.17
iter:  13 17:23:56  -185.272650c -4.78  -3.26
iter:  14 17:26:43  -185.270222c -5.33  -3.31
iter:  15 17:29:30  -185.270749c -5.45  -3.41
iter:  16 17:32:15  -185.271750c -5.47  -3.44
iter:  17 17:35:02  -185.268888c -5.59  -3.41
iter:  18 17:37:49  -185.268528c -5.86  -3.65
iter:  19 17:40:36  -185.268322c -6.03  -3.70
iter:  20 17:43:23  -185.268351c -6.07  -3.75
iter:  21 17:46:12  -185.268141c -5.96  -3.76
iter:  22 17:49:00  -185.268562c -6.08  -3.87
iter:  23 17:51:47  -185.268009c -6.27  -3.79
iter:  24 17:54:34  -185.268012c -6.80  -4.05c
iter:  25 17:57:26  -185.268064c -6.99  -4.10c
iter:  26 18:00:16  -185.268119c -6.97  -4.14c
iter:  27 18:03:06  -185.268149c -6.99  -4.16c
iter:  28 18:05:56  -185.268283c -7.05  -4.26c
iter:  29 18:08:47  -185.268219c -7.26  -4.16c
iter:  30 18:11:37  -185.268236c -7.54c -4.35c

Converged after 30 iterations.

Dipole moment: (-27.714791, -0.143462, -0.001080) |e|*Ang

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

Kinetic:       -323.593150
Potential:      +49.246703
External:        +0.000000
XC:             +95.286529
Entropy (-ST):   -3.546156
Local:           -4.435240
--------------------------
Free energy:   -187.041315
Extrapolated:  -185.268236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46597    1.47586
  0   478     -0.45067    1.41457
  0   479     -0.44037    1.37106
  0   480     -0.42032    1.28158

  1   477     -0.40307    1.20038
  1   478     -0.39055    1.13961
  1   479     -0.36979    1.03674
  1   480     -0.34437    0.90988


Fermi level: -0.36244

No gap

Forces in eV/Ang:
  0 Pd   -0.02630   -0.01418   -0.02770
  1 Pd   -0.02167    0.06198    0.02177
  2 Au    0.03449   -0.01030   -0.19687
  3 Pd    0.01672    0.06690    0.06159
  4 Pd    0.04980    0.00833    0.00378
  5 Pd   -0.00574   -0.06550   -0.10780
  6 Pd   -0.02433    0.02150    0.00377
  7 Pd    0.06365    0.01495   -0.12053
  8 Pd   -0.01789    0.04058    0.06114
  9 Pd   -0.03041   -0.01152    0.04967
 10 Pd    0.03545    0.03603    0.05540
 11 Pd   -0.01960   -0.01210   -0.03485
 12 Pd    0.01755   -0.07913   -0.02318
 13 Pd   -0.05800    0.00986   -0.01529
 14 Pd   -0.00263   -0.09089   -0.05916
 15 Pd    0.03966   -0.02876   -0.01392
 16 Pd    0.02468   -0.01097    0.02234
 17 Pd    0.02227   -0.01185   -0.08438
 18 Pd    0.03281   -0.02192   -0.00802
 19 Pd   -0.05715   -0.06736   -0.04378
 20 Au    0.10949    0.06769   -0.21346
 21 Pd   -0.02207   -0.09635    0.01732
 22 Pd   -0.00429   -0.01692   -0.06661
 23 Au   -0.03365   -0.03606   -0.04977
 24 Pd    0.04807   -0.00042    0.06005
 25 Au   -0.07329    0.02219    0.28631
 26 Pd   -0.02569   -0.01206    0.12853
 27 Pd    0.02079   -0.00438    0.03939
 28 Pd    0.01666    0.04704    0.02985
 29 Pd    0.04649   -0.00604   -0.03363
 30 Pd   -0.00120    0.02522    0.00667
 31 Au    0.02811    0.02354    0.19862
 32 Au   -0.01651    0.00164   -0.17441
 33 Pd    0.02752    0.07178    0.03555
 34 Pd    0.01620    0.02665   -0.06389
 35 Pd   -0.01718    0.01483    0.04291
 36 Pd   -0.06246    0.10485   -0.16540
 37 Pd   -0.00820    0.08527    0.01349
 38 Pd    0.03361    0.01519    0.02317
 39 Pd   -0.05970   -0.00391   -0.05764
 40 Au    0.05775    0.03553    0.05579
 41 Pd   -0.03902   -0.02294   -0.01114
 42 Au   -0.06190   -0.09012    0.19168
 43 Pd    0.10639    0.09943    0.05756
 44 Au   -0.00890   -0.03300    0.15705
 45 Pd    0.03049    0.01047   -0.00891
 46 Pd   -0.01913   -0.00922   -0.04992
 47 Pd   -0.03132    0.06484    0.01023
 48 Pd   -0.03535   -0.00046    0.02548
 49 Pd   -0.01697   -0.01544   -0.03371
 50 Au   -0.01943   -0.01833   -0.19268
 51 Pd    0.05256   -0.02148   -0.01983
 52 Au   -0.07256   -0.01908   -0.09751
 53 Pd    0.00010   -0.06558   -0.02335
 54 Au   -0.01901    0.07545   -0.13448
 55 Pd    0.05283   -0.12608   -0.07696
 56 Pd    0.02566   -0.02947    0.07293
 57 Pd   -0.03386    0.00606    0.03714
 58 Pd   -0.04674   -0.10397    0.04392
 59 Pd    0.09193    0.06971    0.09307
 60 Au    0.00812    0.01530    0.21685
 61 Pd   -0.01454   -0.00805   -0.00601
 62 Pd   -0.06471    0.00722    0.05169
 63 Pd   -0.04997    0.01439    0.00561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686692   -0.000570   10.004796    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119700    2.466555   10.010587    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.519655    0.015540    9.904149    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961400    2.488622   10.013570    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390285    3.266501   12.323967    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959667    0.866604   12.348552    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531954    3.264077   12.328342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113826    0.851030   12.294043    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.570661    1.662465   14.630941    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967734    4.074671   14.629460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362868    1.645812   14.635155    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786418    4.107106   14.619271    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223238    4.895253   16.938505    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780440    2.464087   16.947742    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385171    4.890576   16.933908    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968457    2.437478   16.938434    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548385    4.905768    9.999144    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969039    7.376738    9.972848    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390786    4.906840   10.000295    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775652    7.346309    9.988118    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.210769    8.167074   12.297521    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802671    5.701364   12.326261    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373361    8.196996   12.297529    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.968661    5.706844   12.311427    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373647    6.530120   14.631146    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.806752    9.007941   14.634499    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232873    6.514412   14.644923    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.660932    9.021190   14.664693    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374179    0.004509   16.941048    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.657274    7.370344   16.935559    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.573991    0.023053   16.962303    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.811491    7.339337   17.044419    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.397102    0.017976    9.904264    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.807335    2.479436   10.016677    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881552    0.013818    9.986445    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271998    2.444607   10.018835    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697750    3.287019   12.301544    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288505    0.836389   12.288216    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213196    3.288078   12.310376    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794127    0.855576   12.318478    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.192318    1.645878   14.639611    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628349    4.126956   14.625430    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707468    1.673543   14.631268    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128264    4.114574   14.614965    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540176    4.910135   17.014029    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133655    2.465117   16.960536    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682953    4.914011   16.934915    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273580    2.488731   16.972089    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.193878    4.914390   10.012255    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625455    7.344915    9.969009    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701565    4.913904    9.928392    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.139417    7.359882    9.972242    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.549067    8.207547   12.304255    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112899    5.697852   12.338467    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053968    8.178155   12.332247    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627896    5.691399   12.331942    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051288    6.540061   14.654542    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457609    9.004918   14.667507    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526800    6.548591   14.651748    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942105    8.986807   14.634606    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.679343    0.012520   17.070498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.939231    7.370645   16.947360    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841358   -0.011393   16.963394    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106937    7.389086   16.939434    ( 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 18:15:40  -187.243092  -2.22
iter:   2 18:18:29  -188.330464  -2.27  -2.19
iter:   3 18:21:20  -187.504917  -2.57  -2.11
iter:   4 18:24:07  -185.419615  -3.30  -2.16
iter:   5 18:26:56  -185.355251  -3.95  -2.83
iter:   6 18:29:45  -185.339840c -4.26  -3.00
iter:   7 18:32:33  -185.331770c -4.53  -3.09
iter:   8 18:35:20  -185.327953c -4.49  -3.23
iter:   9 18:38:09  -185.331931c -5.00  -3.36
iter:  10 18:40:57  -185.327220c -5.40  -3.29
iter:  11 18:43:45  -185.326024c -5.79  -3.45
iter:  12 18:46:35  -185.325924c -5.68  -3.54
iter:  13 18:49:24  -185.325291c -5.53  -3.67
iter:  14 18:52:13  -185.325457c -6.20  -3.76
iter:  15 18:55:02  -185.325536c -6.42  -3.83
iter:  16 18:57:51  -185.325578c -6.37  -3.80
iter:  17 19:00:39  -185.325077c -6.20  -3.80
iter:  18 19:03:26  -185.325125c -6.37  -4.05c
iter:  19 19:06:15  -185.325017c -6.81  -4.18c
iter:  20 19:09:02  -185.325092c -6.87  -4.28c
iter:  21 19:11:49  -185.325079c -7.07  -4.35c
iter:  22 19:14:37  -185.325085c -7.14  -4.31c
iter:  23 19:17:25  -185.325045c -7.32  -4.35c
iter:  24 19:20:12  -185.325066c -7.84c -4.54c

Converged after 24 iterations.

Dipole moment: (-28.263827, -0.756993, -0.001003) |e|*Ang

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

Kinetic:       -328.031965
Potential:      +52.865554
External:        +0.000000
XC:             +96.130335
Entropy (-ST):   -3.545193
Local:           -4.516394
--------------------------
Free energy:   -187.097663
Extrapolated:  -185.325066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47018    1.47388
  0   478     -0.45413    1.40935
  0   479     -0.44490    1.37020
  0   480     -0.42339    1.27395

  1   477     -0.40780    1.20041
  1   478     -0.39579    1.14213
  1   479     -0.37510    1.03965
  1   480     -0.35009    0.91480


Fermi level: -0.36717

No gap

Forces in eV/Ang:
  0 Pd    0.01474   -0.00682   -0.05007
  1 Pd   -0.00011    0.02452   -0.03617
  2 Au    0.02958   -0.00845   -0.12632
  3 Pd    0.01416   -0.00005    0.02954
  4 Pd   -0.01026   -0.00444    0.02186
  5 Pd   -0.00547   -0.09449   -0.12447
  6 Pd   -0.00251    0.00620    0.01725
  7 Pd    0.03204   -0.06422    0.02536
  8 Pd   -0.08362   -0.03790    0.00304
  9 Pd   -0.02980    0.04615    0.03760
 10 Pd    0.04412   -0.00239   -0.01569
 11 Pd   -0.00154   -0.03457   -0.00481
 12 Pd   -0.02776   -0.02938    0.02493
 13 Pd   -0.00759   -0.00316    0.02215
 14 Pd   -0.00828   -0.01942   -0.01465
 15 Pd    0.00710    0.00763    0.04916
 16 Pd    0.00119    0.01612   -0.01286
 17 Pd   -0.00398   -0.02828   -0.05971
 18 Pd   -0.00311   -0.00196   -0.03730
 19 Pd   -0.01374   -0.02170   -0.04049
 20 Au   -0.02094    0.04194    0.01317
 21 Pd    0.00947    0.05637    0.02799
 22 Pd    0.04128   -0.00951    0.03741
 23 Au   -0.02372    0.05245    0.01273
 24 Pd    0.02881    0.05143    0.04710
 25 Au    0.00918   -0.02014    0.06803
 26 Pd   -0.05553    0.11545    0.00948
 27 Pd   -0.06699   -0.02650   -0.07553
 28 Pd    0.00988    0.03295    0.08319
 29 Pd   -0.01457    0.00732    0.03036
 30 Pd   -0.04175   -0.01403    0.03948
 31 Au    0.00161    0.02238    0.12304
 32 Au   -0.01693   -0.00616   -0.09031
 33 Pd    0.00685    0.00861   -0.00806
 34 Pd   -0.02379    0.01155   -0.05375
 35 Pd   -0.01196    0.03094   -0.03458
 36 Pd   -0.00034    0.00135   -0.00090
 37 Pd   -0.00708    0.01542    0.09403
 38 Pd    0.01390   -0.04368    0.05444
 39 Pd   -0.02969   -0.05946   -0.04096
 40 Au    0.03471   -0.02235    0.01495
 41 Pd    0.02587   -0.08165   -0.02633
 42 Au    0.01904   -0.02674    0.04475
 43 Pd    0.01185   -0.03062    0.06633
 44 Au    0.00175   -0.00757    0.11267
 45 Pd    0.00048    0.00083    0.01041
 46 Pd    0.02117   -0.02443    0.00299
 47 Pd   -0.01161   -0.01000    0.03126
 48 Pd    0.01067    0.01261   -0.02151
 49 Pd    0.01320    0.00771   -0.04019
 50 Au   -0.00826    0.02582   -0.14524
 51 Pd    0.00564   -0.01295   -0.00920
 52 Au   -0.01875   -0.02257    0.01868
 53 Pd   -0.02440    0.04787   -0.08223
 54 Au   -0.00246    0.01523   -0.09699
 55 Pd    0.04432    0.05511   -0.06957
 56 Pd   -0.00344    0.02145   -0.07222
 57 Pd    0.03841    0.00982   -0.07712
 58 Pd    0.03222   -0.01947   -0.00775
 59 Pd    0.03816    0.04172    0.04349
 60 Au    0.00133    0.00526    0.14613
 61 Pd    0.01860   -0.01109    0.00325
 62 Pd   -0.00514    0.03386    0.04739
 63 Pd   -0.00347   -0.02010    0.05753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686066   -0.001987    9.997894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118823    2.472776   10.007750    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522486    0.015761    9.870986    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964095    2.494177   10.020898    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391993    3.265136   12.327689    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958884    0.857243   12.332213    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529982    3.264269   12.331934    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119327    0.846604   12.290891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562516    1.661486   14.633077    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963838    4.078036   14.635539    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368224    1.647507   14.635122    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784533    4.103446   14.615951    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221116    4.886731   16.939688    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775857    2.464722   16.949811    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384847    4.882454   16.928270    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971753    2.435388   16.943059    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550276    4.906535    9.998128    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970382    7.373169    9.959400    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392910    4.905013    9.995224    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.769787    7.338499    9.980142    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.211256    8.172183   12.290071    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.803869    5.702000   12.331474    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378148    8.195814   12.298105    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.965545    5.709562   12.310846    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378589    6.534334   14.638981    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.806644    9.005808   14.652929    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226740    6.524865   14.651627    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655851    9.018763   14.659521    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375677    0.010827   16.951820    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.659455    7.370903   16.936783    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.572188    0.024533   16.968905    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.814279    7.339522   17.077008    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396469    0.019151    9.876531    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810338    2.485295   10.018595    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880801    0.017677    9.975903    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268647    2.447750   10.017789    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695147    3.291804   12.294296    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287849    0.843067   12.297803    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215938    3.284155   12.317517    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788081    0.851627   12.311426    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.196332    1.644975   14.644040    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629844    4.118950   14.620766    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708435    1.670849   14.643187    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.134110    4.115933   14.623483    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540147    4.907565   17.040646    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136078    2.466400   16.962662    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683000    4.910458   16.931979    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269973    2.492938   16.978788    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.191847    4.915972   10.011621    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625731    7.342496    9.959368    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699772    4.916554    9.895504    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143858    7.356183    9.967426    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.545213    8.205728   12.302093    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108869    5.698034   12.329336    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053186    8.181242   12.316844    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634788    5.689820   12.321974    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051578    6.540483   14.649829    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460019    9.005811   14.662353    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528037    6.542139   14.654135    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948352    8.992020   14.643440    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.677338    0.015048   17.109473    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.939095    7.368781   16.947246    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.836044   -0.007977   16.972635    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103320    7.388770   16.945900    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:24:15  -186.100243  -2.53
iter:   2 19:27:01  -185.671559  -2.70  -2.35
iter:   3 19:29:47  -185.674385c -3.49  -2.66
iter:   4 19:32:35  -185.385709c -3.97  -2.53
iter:   5 19:35:24  -185.368986c -4.62  -2.98
iter:   6 19:38:11  -185.362476c -4.49  -3.15
iter:   7 19:40:59  -185.360711c -5.01  -3.33
iter:   8 19:43:48  -185.359688c -5.17  -3.43
iter:   9 19:46:36  -185.359742c -5.73  -3.53
iter:  10 19:49:22  -185.364879c -5.43  -3.57
iter:  11 19:52:08  -185.359832c -5.46  -3.37
iter:  12 19:54:56  -185.358956c -5.80  -3.64
iter:  13 19:57:46  -185.358839c -6.24  -3.88
iter:  14 20:00:32  -185.358698c -6.55  -3.94
iter:  15 20:03:24  -185.358615c -6.50  -4.02c
iter:  16 20:06:16  -185.358746c -6.45  -4.09c
iter:  17 20:09:08  -185.358491c -6.76  -3.96
iter:  18 20:11:57  -185.358382c -6.93  -4.18c
iter:  19 20:14:57  -185.358369c -7.26  -4.32c
iter:  20 20:17:56  -185.358347c -7.18  -4.37c
iter:  21 20:20:46  -185.358331c -7.33  -4.46c
iter:  22 20:23:32  -185.358358c -7.54c -4.52c

Converged after 22 iterations.

Dipole moment: (-29.899357, -1.894505, 0.000013) |e|*Ang

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

Kinetic:       -334.997128
Potential:      +58.639922
External:        +0.000000
XC:             +97.311035
Entropy (-ST):   -3.537933
Local:           -4.543221
--------------------------
Free energy:   -187.127325
Extrapolated:  -185.358358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47412    1.47189
  0   478     -0.45778    1.40599
  0   479     -0.44870    1.36741
  0   480     -0.42684    1.26933

  1   477     -0.41215    1.19996
  1   478     -0.40041    1.14300
  1   479     -0.37902    1.03700
  1   480     -0.35479    0.91609


Fermi level: -0.37162

No gap

Forces in eV/Ang:
  0 Pd    0.01905    0.00474   -0.00202
  1 Pd    0.00918   -0.01214   -0.02418
  2 Au   -0.01028   -0.00963   -0.04305
  3 Pd    0.00526   -0.02807   -0.00125
  4 Pd   -0.04370    0.01427    0.01815
  5 Pd   -0.01391   -0.04251   -0.06638
  6 Pd    0.00585   -0.00540    0.02285
  7 Pd   -0.00814   -0.05446    0.02306
  8 Pd    0.00436   -0.05740   -0.03006
  9 Pd   -0.02663    0.02824    0.01951
 10 Pd   -0.03737   -0.05064   -0.04221
 11 Pd    0.02481    0.00037    0.00933
 12 Pd   -0.03016    0.02568   -0.00023
 13 Pd    0.02243   -0.01309    0.02875
 14 Pd   -0.00577    0.03704    0.01852
 15 Pd   -0.02470    0.00992    0.03156
 16 Pd   -0.01138    0.01326   -0.02233
 17 Pd   -0.01631   -0.00376   -0.00393
 18 Pd   -0.01962    0.00817   -0.00622
 19 Pd    0.02150    0.02270   -0.01348
 20 Au   -0.04720    0.00731    0.00839
 21 Pd    0.01888    0.07027    0.00880
 22 Pd   -0.00094    0.01650    0.04018
 23 Au    0.02088    0.04638    0.01901
 24 Pd    0.01205    0.04608    0.03093
 25 Au   -0.01516   -0.00399    0.01577
 26 Pd   -0.01045    0.03715   -0.01357
 27 Pd   -0.01015    0.01363   -0.05598
 28 Pd   -0.00728   -0.00973    0.01339
 29 Pd   -0.02914    0.00495    0.01901
 30 Pd   -0.02730   -0.01967    0.04065
 31 Au   -0.01624    0.00138    0.05738
 32 Au    0.00251   -0.00604   -0.04826
 33 Pd   -0.00921   -0.02433   -0.01374
 34 Pd   -0.01359   -0.00934    0.00142
 35 Pd    0.00460    0.01633   -0.03131
 36 Pd    0.05366   -0.03516    0.02611
 37 Pd    0.01429   -0.05868    0.02786
 38 Pd   -0.01304   -0.01954    0.01509
 39 Pd    0.00543   -0.05209   -0.03761
 40 Au   -0.00382   -0.04850    0.01499
 41 Pd    0.01947    0.00792   -0.01450
 42 Au    0.04180   -0.02937   -0.00486
 43 Pd   -0.02508   -0.03320    0.02067
 44 Au    0.00888    0.01887    0.04767
 45 Pd   -0.01362   -0.01406    0.04295
 46 Pd    0.01312   -0.00580    0.00279
 47 Pd    0.00797   -0.04648    0.03721
 48 Pd    0.02545    0.01023   -0.01435
 49 Pd    0.00252    0.02685   -0.04799
 50 Au    0.00295    0.01058   -0.06756
 51 Pd   -0.00894    0.01286   -0.03367
 52 Au    0.06500    0.01479    0.01525
 53 Pd   -0.02198    0.03286   -0.06819
 54 Au   -0.00891   -0.00109   -0.05361
 55 Pd   -0.00626    0.09015   -0.04048
 56 Pd   -0.01839    0.02947   -0.08584
 57 Pd    0.01681   -0.00932   -0.04131
 58 Pd    0.03099    0.02679    0.00747
 59 Pd    0.01132    0.00486    0.02838
 60 Au   -0.00674   -0.00343    0.06473
 61 Pd    0.02168   -0.00042    0.01524
 62 Pd    0.02211    0.01227    0.02058
 63 Pd    0.02010   -0.01645    0.01306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687507   -0.002072    9.995117    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119320    2.474605   10.004328    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522038    0.014648    9.847547    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966120    2.494316   10.024740    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387797    3.266721   12.331676    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956541    0.848278   12.316286    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529422    3.263699   12.336699    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121069    0.838838   12.289612    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561365    1.654667   14.630777    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958406    4.082134   14.641189    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364761    1.641790   14.630441    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786805    4.102524   14.615051    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216855    4.885468   16.939034    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775877    2.463460   16.954085    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384096    4.882509   16.927370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970403    2.434902   16.948204    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550044    4.908117    9.995145    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969280    7.371469    9.952100    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391905    4.904889    9.992708    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.769188    7.337107    9.974487    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.207187    8.175631   12.283231    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806586    5.708928   12.334935    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379125    8.197623   12.301814    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.967159    5.715300   12.312017    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382815    6.541473   14.647089    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.802903    9.005116   14.667608    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223417    6.531682   14.655122    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.654322    9.020279   14.651912    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375364    0.012512   16.957239    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.657746    7.371570   16.938572    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.568753    0.023445   16.977174    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.813892    7.339355   17.102347    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396850    0.019200    9.854428    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810886    2.485900   10.018551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879548    0.018504    9.971128    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.267586    2.450975   10.014622    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700477    3.291015   12.291413    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289682    0.839119   12.303983    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215612    3.280966   12.322088    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785610    0.844003   12.302603    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.197662    1.638828   14.649039    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631938    4.118241   14.616825    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.713362    1.664662   14.650573    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.135016    4.114592   14.629737    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.541213    4.908605   17.060921    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135942    2.465226   16.969562    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683836    4.908368   16.929824    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269021    2.489985   16.986977    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.193427    4.917875   10.010384    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625495    7.344478    9.947912    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699186    4.918343    9.869446    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.145698    7.356089    9.959846    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.552005    8.207382   12.300855    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104309    5.700082   12.316982    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051246    8.183444   12.301855    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636966    5.697949   12.311847    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049609    6.543729   14.638556    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461859    9.004696   14.656904    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531294    6.541458   14.657547    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953549    8.995213   14.652396    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.675297    0.016030   17.138928    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.941234    7.367951   16.949174    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.835405   -0.005412   16.979903    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103525    7.387185   16.949404    ( 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 20:27:41  -185.983181  -2.66
iter:   2 20:30:24  -186.537437  -2.70  -2.41
iter:   3 20:33:14  -186.204950  -3.01  -2.32
iter:   4 20:36:04  -185.392705  -3.75  -2.36
iter:   5 20:38:57  -185.384170  -4.64  -3.07
iter:   6 20:41:45  -185.378413c -4.72  -3.19
iter:   7 20:44:49  -185.375730c -4.87  -3.32
iter:   8 20:47:29  -185.374956c -5.27  -3.47
iter:   9 20:49:59  -185.375141c -5.77  -3.56
iter:  10 20:52:37  -185.375468c -5.62  -3.61
iter:  11 20:55:19  -185.374348c -5.81  -3.62
iter:  12 20:58:03  -185.374130c -6.42  -3.94
iter:  13 21:00:46  -185.373811c -6.46  -4.02c
iter:  14 21:03:33  -185.373716c -6.27  -4.15c
iter:  15 21:06:24  -185.373600c -6.83  -4.31c
iter:  16 21:09:11  -185.373592c -7.03  -4.38c
iter:  17 21:12:02  -185.373573c -7.37  -4.40c
iter:  18 21:14:44  -185.373575c -7.63c -4.55c

Converged after 18 iterations.

Dipole moment: (-30.667499, -2.555799, -0.002175) |e|*Ang

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

Kinetic:       -340.649615
Potential:      +63.291647
External:        +0.000000
XC:             +98.290022
Entropy (-ST):   -3.531811
Local:           -4.539723
--------------------------
Free energy:   -187.139481
Extrapolated:  -185.373575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47914    1.47411
  0   478     -0.46288    1.40871
  0   479     -0.45266    1.36525
  0   480     -0.43110    1.26841

  1   477     -0.41724    1.20299
  1   478     -0.40480    1.14267
  1   479     -0.38226    1.03092
  1   480     -0.35869    0.91332


Fermi level: -0.37607

No gap

Forces in eV/Ang:
  0 Pd    0.00291    0.00879    0.02033
  1 Pd    0.01380   -0.02456   -0.00016
  2 Au   -0.01949    0.00129    0.00635
  3 Pd   -0.00879   -0.02869   -0.01816
  4 Pd   -0.02293    0.01075    0.01477
  5 Pd   -0.00919    0.01130   -0.02026
  6 Pd    0.01356    0.00326    0.00775
  7 Pd   -0.01709   -0.01162    0.01383
  8 Pd    0.03890   -0.02781   -0.01295
  9 Pd    0.00062    0.00381    0.01526
 10 Pd   -0.02889   -0.01653   -0.02389
 11 Pd    0.00124   -0.00724    0.01844
 12 Pd   -0.00179    0.03273   -0.01121
 13 Pd    0.00979   -0.00895    0.00211
 14 Pd   -0.00124    0.03318    0.02879
 15 Pd   -0.02466    0.00820   -0.00496
 16 Pd   -0.00881   -0.00240   -0.00203
 17 Pd   -0.00309    0.01271    0.02565
 18 Pd   -0.01120    0.01318    0.02650
 19 Pd    0.01424    0.03221    0.00305
 20 Au   -0.03571   -0.00008    0.02951
 21 Pd    0.00258    0.02104   -0.00863
 22 Pd    0.00102    0.01142    0.02391
 23 Au    0.01519    0.00662    0.02350
 24 Pd   -0.00234   -0.00264    0.00647
 25 Au    0.01951   -0.01340   -0.01108
 26 Pd    0.02056    0.00155   -0.02068
 27 Pd    0.00305    0.00063   -0.01557
 28 Pd   -0.01230   -0.03209   -0.03845
 29 Pd   -0.01236   -0.00009   -0.00835
 30 Pd   -0.00086   -0.01632    0.01924
 31 Au   -0.01288   -0.00002    0.00998
 32 Au    0.00371   -0.00181   -0.02170
 33 Pd   -0.01480   -0.02001   -0.00241
 34 Pd    0.00905   -0.01145    0.02035
 35 Pd    0.01426   -0.00195    0.00388
 36 Pd    0.02435   -0.02738    0.03044
 37 Pd    0.01667   -0.01878   -0.01293
 38 Pd   -0.00956   -0.00217   -0.01054
 39 Pd    0.01758    0.00093    0.00165
 40 Au   -0.02388   -0.00854   -0.00866
 41 Pd    0.01284    0.01708   -0.00286
 42 Au    0.01045    0.02135   -0.01572
 43 Pd   -0.02692   -0.00969   -0.00922
 44 Au   -0.00229    0.01376   -0.00860
 45 Pd   -0.00885   -0.01027    0.03269
 46 Pd   -0.00327    0.01646   -0.00863
 47 Pd    0.01432   -0.02726    0.00507
 48 Pd    0.01435   -0.00455    0.00293
 49 Pd   -0.00225    0.02501   -0.04369
 50 Au    0.00446   -0.00508    0.00331
 51 Pd   -0.01000    0.02426   -0.02785
 52 Au    0.01824   -0.00669    0.01909
 53 Pd    0.01601    0.01460   -0.01656
 54 Au    0.02242   -0.00276   -0.01871
 55 Pd   -0.02544    0.02628   -0.01440
 56 Pd   -0.00373    0.02171   -0.03394
 57 Pd   -0.00215   -0.02715   -0.00555
 58 Pd   -0.00188    0.02749   -0.00296
 59 Pd   -0.02504   -0.01949    0.02244
 60 Au   -0.00260   -0.00977    0.01524
 61 Pd    0.00768    0.01097    0.03394
 62 Pd    0.01523   -0.01864    0.00441
 63 Pd    0.01090   -0.00695   -0.02699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688015   -0.001207    9.996671    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120803    2.472445   10.003846    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.520355    0.014438    9.844967    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965469    2.491229   10.023478    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384964    3.268211   12.333804    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955201    0.847354   12.310825    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530808    3.264308   12.338035    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119952    0.836261   12.290607    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564825    1.650721   14.629543    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957528    4.083309   14.644021    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361768    1.639545   14.627564    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787101    4.101239   14.616937    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216149    4.888560   16.937788    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776703    2.462314   16.954762    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383752    4.885791   16.930237    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967688    2.435819   16.948397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549114    4.908086    9.994726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968859    7.372483    9.953699    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390619    4.906291    9.995231    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770478    7.340306    9.973905    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203404    8.176841   12.284781    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806973    5.711916   12.334456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379567    8.198871   12.304809    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.968587    5.716871   12.314585    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383450    6.542314   14.649254    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.804245    9.003586   14.669978    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224810    6.533389   14.653901    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.654051    9.020216   14.649009    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374131    0.009470   16.954106    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.656201    7.371636   16.937863    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.567794    0.021372   16.980278    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.812449    7.339914   17.106969    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396924    0.018814    9.849127    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809372    2.484009   10.018316    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880289    0.017394    9.972403    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269034    2.451435   10.014701    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703357    3.288442   12.293638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291609    0.837122   12.303946    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214811    3.280182   12.321821    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786837    0.842727   12.301355    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.195849    1.637339   14.648914    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633520    4.119231   14.615992    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.714647    1.665456   14.651014    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132748    4.113692   14.630181    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540996    4.910045   17.062904    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135015    2.463955   16.973823    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683704    4.909860   16.928467    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270378    2.486709   16.988352    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195215    4.917602   10.010545    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625250    7.347691    9.941721    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699470    4.917956    9.865986    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144946    7.358737    9.956048    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.554028    8.206373   12.302478    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105651    5.702081   12.313160    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053464    8.184040   12.296776    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634921    5.701527   12.308244    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049167    6.546535   14.633562    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461892    9.001648   14.655290    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531360    6.543760   14.657611    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952150    8.994197   14.656626    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.675083    0.015028   17.144541    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942483    7.369021   16.953219    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.836829   -0.006960   16.981563    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104557    7.386081   16.947109    ( 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 21:18:49  -185.460313  -3.45
iter:   2 21:21:42  -185.610949  -3.55  -2.86
iter:   3 21:24:33  -185.498052c -3.81  -2.65
iter:   4 21:27:25  -185.380406c -4.53  -2.76
iter:   5 21:30:19  -185.379408c -5.35  -3.54
iter:   6 21:33:12  -185.378518c -5.56  -3.65
iter:   7 21:35:57  -185.378249c -5.64  -3.76
iter:   8 21:38:46  -185.378135c -6.14  -3.91
iter:   9 21:41:45  -185.378324c -6.49  -3.99
iter:  10 21:44:54  -185.378205c -6.53  -3.93
iter:  11 21:47:53  -185.378070c -6.47  -3.99
iter:  12 21:50:45  -185.377955c -6.90  -4.25c
iter:  13 21:53:36  -185.377981c -7.14  -4.33c
iter:  14 21:56:31  -185.377978c -7.45c -4.36c

Converged after 14 iterations.

Dipole moment: (-30.362181, -2.301488, -0.002936) |e|*Ang

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

Kinetic:       -342.004521
Potential:      +64.453205
External:        +0.000000
XC:             +98.477504
Entropy (-ST):   -3.531104
Local:           -4.538613
--------------------------
Free energy:   -187.143530
Extrapolated:  -185.377978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47963    1.47480
  0   478     -0.46370    1.41082
  0   479     -0.45309    1.36579
  0   480     -0.43179    1.27019

  1   477     -0.41775    1.20397
  1   478     -0.40514    1.14283
  1   479     -0.38206    1.02839
  1   480     -0.35827    0.90968


Fermi level: -0.37638

No gap

Forces in eV/Ang:
  0 Pd   -0.00464    0.00435    0.00524
  1 Pd    0.00266    0.00105    0.00952
  2 Au   -0.00662   -0.00151    0.01341
  3 Pd    0.00123   -0.00309   -0.01087
  4 Pd    0.00659   -0.00149   -0.00420
  5 Pd    0.00990    0.00785   -0.00435
  6 Pd    0.00268    0.00812    0.00255
  7 Pd   -0.00265    0.01865    0.01849
  8 Pd    0.00372    0.00591    0.00781
  9 Pd    0.00168   -0.00624    0.01839
 10 Pd   -0.00216    0.00636    0.00006
 11 Pd   -0.00184    0.00058    0.01331
 12 Pd    0.00570    0.00478   -0.01575
 13 Pd   -0.00478   -0.00593   -0.01389
 14 Pd    0.00779   -0.00082    0.00985
 15 Pd   -0.00334   -0.00041   -0.01762
 16 Pd    0.00033   -0.00247    0.01478
 17 Pd    0.00445   -0.00176    0.02022
 18 Pd    0.00056    0.00505    0.02957
 19 Pd    0.00204    0.00643    0.00472
 20 Au    0.02291   -0.00723   -0.00198
 21 Pd    0.00466   -0.02156   -0.00455
 22 Pd   -0.00669    0.00275    0.01908
 23 Au    0.00314   -0.01594    0.00767
 24 Pd    0.00370   -0.01540    0.01244
 25 Au   -0.00799    0.00806    0.00955
 26 Pd    0.00815   -0.02881   -0.00946
 27 Pd    0.01101   -0.00075   -0.01471
 28 Pd   -0.00357   -0.00404   -0.03127
 29 Pd   -0.00335   -0.00509   -0.00457
 30 Pd    0.00635   -0.00154    0.00279
 31 Au    0.00306   -0.00252   -0.00855
 32 Au    0.00239    0.01147   -0.00496
 33 Pd   -0.00702    0.00002    0.01114
 34 Pd    0.00514    0.00304    0.01766
 35 Pd    0.00277    0.00572    0.01373
 36 Pd    0.00031    0.01588    0.00718
 37 Pd   -0.00520    0.00693    0.00305
 38 Pd   -0.00475    0.01205   -0.00987
 39 Pd    0.00268    0.01894    0.00236
 40 Au   -0.00876    0.00848   -0.00352
 41 Pd   -0.00917    0.00860   -0.00452
 42 Au    0.00418    0.00101    0.00515
 43 Pd    0.00035    0.00166   -0.01067
 44 Au   -0.01247   -0.00468   -0.02784
 45 Pd   -0.00065   -0.00048    0.00269
 46 Pd   -0.00525    0.00762   -0.01002
 47 Pd   -0.00121   -0.00044   -0.01585
 48 Pd   -0.00135   -0.01185    0.01094
 49 Pd   -0.00930    0.00591   -0.00292
 50 Au    0.00295   -0.00977    0.03318
 51 Pd    0.00313    0.00311   -0.01282
 52 Au    0.00291    0.00256    0.00058
 53 Pd   -0.00033   -0.01744    0.00039
 54 Au   -0.01373    0.00113   -0.01469
 55 Pd   -0.00110   -0.00538   -0.00853
 56 Pd   -0.00134   -0.00906   -0.01851
 57 Pd   -0.01165    0.00482   -0.00012
 58 Pd   -0.00373   -0.01293    0.00782
 59 Pd    0.00562    0.00304    0.01094
 60 Au    0.00755    0.00362   -0.01358
 61 Pd    0.00153   -0.00016    0.02016
 62 Pd   -0.00681    0.00312   -0.00048
 63 Pd   -0.00970   -0.00706   -0.01663

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.445    56.445   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    292.492   292.492   1.2% |
Hamiltonian:                                31.884     0.167   0.0% |
 Atomic:                                     3.490     1.637   0.0% |
  XC Correction:                             1.853     1.853   0.0% |
 Calculate atomic Hamiltonians:             21.705    21.705   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 6.421     6.421   0.0% |
LCAO initialization:                       201.517     0.384   0.0% |
 LCAO eigensolver:                           8.620     0.004   0.0% |
  Calculate projections:                     0.108     0.108   0.0% |
  DenseAtomicCorrection:                     0.091     0.091   0.0% |
  Distribute overlap matrix:                 0.029     0.029   0.0% |
  Orbital Layouts:                           1.026     1.026   0.0% |
  Potential matrix:                          7.295     7.295   0.0% |
  Sum over cells:                            0.066     0.066   0.0% |
 LCAO to grid:                             190.537   190.537   0.8% |
 Set positions (LCAO WFS):                   1.976     0.447   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.118     1.118   0.0% |
  ST tci:                                    0.333     0.333   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.652     0.652   0.0% |
Redistribute:                                0.099     0.099   0.0% |
SCF-cycle:                               23226.366   969.096   4.1% |-|
 Davidson:                               19956.626  3856.148  16.1% |-----|
  Apply H:                                1592.385  1560.138   6.5% |--|
   HMM T:                                   32.247    32.247   0.1% |
  Subspace diag:                          3060.778     0.046   0.0% |
   calc_h_matrix:                         2129.407   602.133   2.5% ||
    Apply H:                              1527.274  1495.586   6.3% |--|
     HMM T:                                 31.688    31.688   0.1% |
   diagonalize:                             73.091    73.091   0.3% |
   rotate_psi:                             858.234   858.234   3.6% ||
  calc. matrices:                         6728.625  3603.411  15.1% |-----|
   Apply H:                               3125.214  3061.210  12.8% |----|
    HMM T:                                  64.004    64.004   0.3% |
  diagonalize:                            2943.970  2943.970  12.3% |----|
  rotate_psi:                             1774.720  1774.720   7.4% |--|
 Density:                                 1504.898     0.011   0.0% |
  Atomic density matrices:                   3.654     3.654   0.0% |
  Mix:                                     599.392   599.392   2.5% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          901.679   901.670   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              721.166     3.439   0.0% |
  Atomic:                                   96.881    53.542   0.2% |
   XC Correction:                           43.339    43.339   0.2% |
  Calculate atomic Hamiltonians:           465.975   465.975   1.9% ||
  Communicate:                               0.133     0.133   0.0% |
  Poisson:                                   1.589     1.589   0.0% |
  XC 3D grid:                              153.149   153.149   0.6% |
 Orthonormalize:                            74.579     0.004   0.0% |
  calc_s_matrix:                            13.254    13.254   0.1% |
  inverse-cholesky:                          1.078     1.078   0.0% |
  projections:                              40.802    40.802   0.2% |
  rotate_psi_s:                             19.442    19.442   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      88.589    88.589   0.4% |
-------------------------------------------------------------------
Total:                                             23898.045 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:57:22 2023
