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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 18:06:31 2023
Arch:   x86_64
Pid:    85849
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.79 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    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 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 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    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 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 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 Au    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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:14:06  -239.405130
iter:   2 18:16:42  -222.683124  -1.34  -1.20
iter:   3 18:19:17  -232.928956  -1.16  -1.27
iter:   4 18:21:43  -211.677694  -0.91  -1.28
iter:   5 18:24:11  -199.781336  -1.01  -1.47
iter:   6 18:26:49  -190.788691  -1.96  -1.75
iter:   7 18:29:26  -187.394766  -2.13  -1.82
iter:   8 18:32:03  -186.394634  -2.38  -1.87
iter:   9 18:34:39  -189.911405  -2.13  -1.94
iter:  10 18:37:12  -185.421543  -2.54  -1.90
iter:  11 18:39:46  -185.150886  -3.02  -2.07
iter:  12 18:42:23  -185.048221c -3.03  -2.16
iter:  13 18:45:01  -185.054710c -3.05  -2.28
iter:  14 18:47:38  -184.906476c -3.34  -2.46
iter:  15 18:50:15  -184.974513c -3.57  -2.52
iter:  16 18:52:49  -184.942461c -3.80  -2.57
iter:  17 18:55:25  -184.804710c -3.98  -2.59
iter:  18 18:58:00  -184.789934c -4.17  -2.86
iter:  19 19:00:35  -184.781179c -4.15  -2.96
iter:  20 19:03:12  -184.777971c -4.75  -3.08
iter:  21 19:05:49  -184.777341c -4.37  -3.11
iter:  22 19:08:26  -184.849032c -4.41  -3.16
iter:  23 19:10:59  -184.771198c -4.59  -2.84
iter:  24 19:13:40  -184.770866c -5.47  -3.38
iter:  25 19:16:50  -184.770207c -5.76  -3.42
iter:  26 19:19:32  -184.769827c -5.47  -3.56
iter:  27 19:22:04  -184.769772c -6.23  -3.73
iter:  28 19:24:43  -184.769638c -5.79  -3.79
iter:  29 19:27:20  -184.769712c -6.14  -3.92
iter:  30 19:29:57  -184.769360c -6.32  -3.77
iter:  31 19:32:33  -184.769343c -6.91  -4.09c
iter:  32 19:35:05  -184.769195c -6.34  -4.13c
iter:  33 19:37:43  -184.769205c -6.90  -4.34c
iter:  34 19:40:16  -184.769185c -7.51c -4.41c

Converged after 34 iterations.

Dipole moment: (-31.128043, 2.372626, 0.007562) |e|*Ang

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

Kinetic:       -303.444884
Potential:      +32.549856
External:        +0.000000
XC:             +92.356131
Entropy (-ST):   -3.530292
Local:           -4.465142
--------------------------
Free energy:   -186.534331
Extrapolated:  -184.769185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46017    1.46953
  0   478     -0.44628    1.41366
  0   479     -0.42802    1.33521
  0   480     -0.41927    1.29584

  1   477     -0.39619    1.18729
  1   478     -0.36217    1.01945
  1   479     -0.35322    0.97470
  1   480     -0.34294    0.92344


Fermi level: -0.35828

No gap

Forces in eV/Ang:
  0 Au    0.09658   -0.18292   -0.46350
  1 Pd    0.22531   -0.06820   -0.12903
  2 Pd    0.14517    0.01405    0.12120
  3 Pd    0.04585   -0.10839    0.08815
  4 Pd   -0.04576   -0.07554   -0.10300
  5 Pd    0.07051    0.05319   -0.27484
  6 Pd    0.29923   -0.21121    0.07187
  7 Pd    0.13233   -0.14084    0.07156
  8 Au   -0.10757    0.20198    0.02467
  9 Pd   -0.06819   -0.17604   -0.03965
 10 Pd    0.10469    0.16366   -0.08326
 11 Au    0.08159   -0.18982   -0.01880
 12 Pd   -0.05384    0.04550    0.09317
 13 Pd   -0.16375   -0.07281    0.06174
 14 Pd   -0.06403   -0.06187    0.19005
 15 Pd    0.06951    0.05262    0.06080
 16 Au    0.13003   -0.05671   -0.62068
 17 Pd    0.02627    0.01340    0.04923
 18 Pd    0.17519   -0.00023    0.09752
 19 Pd    0.04758   -0.12369    0.09030
 20 Pd   -0.03170   -0.07068   -0.10852
 21 Pd    0.08774    0.04187   -0.25670
 22 Pd    0.02817   -0.01219    0.05797
 23 Pd    0.28030   -0.03114   -0.10798
 24 Au    0.11563    0.20934    0.01335
 25 Pd   -0.17989    0.00769   -0.08671
 26 Pd    0.05451   -0.06148   -0.24160
 27 Au   -0.12427   -0.02409   -0.22988
 28 Pd    0.10339    0.22031    0.21077
 29 Au   -0.03507   -0.15693    0.63634
 30 Pd   -0.17176    0.07675    0.19206
 31 Pd   -0.08588    0.06533    0.08562
 32 Pd    0.02793   -0.00267    0.14923
 33 Pd   -0.13287    0.01165    0.10078
 34 Pd   -0.22831   -0.12126    0.07055
 35 Au   -0.20896    0.10925   -0.63054
 36 Au   -0.00459   -0.08364    0.26522
 37 Pd   -0.19307   -0.21183    0.36597
 38 Pd   -0.21932    0.01807    0.08367
 39 Pd   -0.01864    0.05657   -0.11566
 40 Pd    0.02935   -0.07331   -0.19089
 41 Pd    0.08707    0.14292   -0.08242
 42 Pd   -0.05072   -0.14161   -0.07125
 43 Pd   -0.07442   -0.06341    0.23719
 44 Pd   -0.01579   -0.07469    0.06127
 45 Pd    0.06868    0.03455    0.03508
 46 Pd    0.12147   -0.00724   -0.04380
 47 Au    0.02170   -0.01814    0.42711
 48 Pd   -0.07755    0.11948    0.07202
 49 Pd   -0.03381   -0.00932    0.12218
 50 Pd   -0.16182    0.16685   -0.20778
 51 Pd   -0.04309    0.21827   -0.04448
 52 Pd    0.10895    0.21535   -0.22800
 53 Au   -0.16436    0.21654    0.00070
 54 Pd   -0.10067    0.09125   -0.27277
 55 Pd   -0.25435    0.16382    0.03722
 56 Pd   -0.14935   -0.30141   -0.05188
 57 Au    0.14915    0.24817   -0.01614
 58 Au   -0.00499   -0.13888    0.20265
 59 Pd    0.16944    0.26578   -0.06419
 60 Pd    0.04631   -0.15434   -0.05634
 61 Pd    0.03074    0.09803    0.17930
 62 Pd   -0.00020   -0.05893    0.06354
 63 Pd    0.07700   -0.05901    0.19763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711929   -0.018292    9.953650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.143567    2.450552    9.987097    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554317    0.001405   10.012120    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963150    2.446533   10.008815    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372754    3.268942   12.306533    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965616    0.824443   12.289349    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569724    3.255375   12.324020    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134269    0.805040   12.323989    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529044    1.658446   14.636132    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951746    4.078016   14.629700    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387798    1.654614   14.625339    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.804253    4.076638   14.631785    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209475    4.919294   16.959814    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779719    2.450091   16.956672    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370927    4.908557   16.969503    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965516    2.462634   16.956578    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.552804    4.909073    9.937932    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961192    7.373456   10.004923    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394849    4.914721   10.009752    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800852    7.359747   10.009030    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211688    8.184173   12.305981    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804868    5.738055   12.291162    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380146    8.190021   12.322630    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.986595    5.730754   12.306034    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.388893    6.573926   14.635001    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778105    9.011133   14.624994    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220309    6.546844   14.609505    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621195    9.007956   14.610677    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387669    0.022031   16.971575    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630116    7.356423   17.014131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522625    0.007675   16.969704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787506    7.378649   16.959060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380122   -0.000267   10.014923    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782807    2.458537   10.010078    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.841912   -0.012126   10.007055    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.262612    2.468297    9.936946    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.701813    3.268132   12.343355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264201    0.797941   12.353429    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192926    3.278303   12.325200    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794230    0.824781   12.305266    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217793    1.630917   14.614576    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642330    4.109912   14.625423    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697200    1.624087   14.626540    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113594    4.089279   14.657384    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538221    4.907275   16.956625    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127904    2.460827   16.954005    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.714418    4.914020   16.946118    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.285678    2.455558   16.993209    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207103    4.926693   10.007202    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630242    7.371184   10.012218    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686089    4.931430    9.979222    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116727    7.393943    9.995552    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550695    8.212775   12.294033    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.104600    5.755522   12.316903    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042320    8.200365   12.289555    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608188    5.750250   12.320555    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037452    6.522851   14.628477    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.486067    9.035181   14.632051    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539301    6.539104   14.653931    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975509    9.036942   14.627246    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706903   -0.015434   16.944863    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961639    7.381919   16.968427    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864723   -0.005893   16.956852    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128736    7.366215   16.970261    ( 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 19:44:15  -192.406604  -1.63
iter:   2 19:47:00  -219.924827  -1.42  -1.88
iter:   3 19:49:43  -187.327929  -1.95  -1.59
iter:   4 19:52:30  -185.467368  -2.58  -2.19
iter:   5 19:55:18  -185.219961  -3.24  -2.48
iter:   6 19:58:06  -185.100520c -3.41  -2.58
iter:   7 20:00:51  -185.069784c -3.70  -2.72
iter:   8 20:03:39  -185.039541c -3.84  -2.78
iter:   9 20:06:27  -185.045832c -4.12  -2.92
iter:  10 20:09:11  -185.020067c -4.50  -2.91
iter:  11 20:11:58  -185.018158c -5.02  -3.13
iter:  12 20:14:46  -185.015092c -5.09  -3.17
iter:  13 20:17:33  -185.014981c -5.02  -3.25
iter:  14 20:20:20  -185.014459c -5.02  -3.34
iter:  15 20:23:02  -185.013317c -5.44  -3.32
iter:  16 20:25:46  -185.012761c -5.50  -3.43
iter:  17 20:28:39  -185.011163c -5.72  -3.43
iter:  18 20:31:33  -185.011462c -5.64  -3.59
iter:  19 20:34:17  -185.010755c -5.73  -3.58
iter:  20 20:37:01  -185.010621c -6.13  -3.82
iter:  21 20:39:40  -185.011138c -5.93  -3.78
iter:  22 20:42:18  -185.010487c -6.37  -3.83
iter:  23 20:45:06  -185.010508c -6.30  -4.00
iter:  24 20:47:52  -185.010522c -6.77  -4.13c
iter:  25 20:50:35  -185.010674c -7.00  -4.20c
iter:  26 20:53:27  -185.010615c -7.22  -4.22c
iter:  27 20:56:20  -185.010863c -7.03  -4.29c
iter:  28 20:59:10  -185.010790c -7.07  -4.29c
iter:  29 21:02:06  -185.010876c -7.20  -4.29c
iter:  30 21:05:03  -185.010862c -7.70c -4.61c

Converged after 30 iterations.

Dipole moment: (-33.092273, 4.070865, 0.006240) |e|*Ang

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

Kinetic:       -318.151010
Potential:      +45.097492
External:        +0.000000
XC:             +94.316506
Entropy (-ST):   -3.534108
Local:           -4.506795
--------------------------
Free energy:   -186.777916
Extrapolated:  -185.010862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46201    1.46011
  0   478     -0.44978    1.41058
  0   479     -0.43592    1.35138
  0   480     -0.42141    1.28624

  1   477     -0.39816    1.17634
  1   478     -0.37165    1.04560
  1   479     -0.36118    0.99330
  1   480     -0.34987    0.93682


Fermi level: -0.36252

No gap

Forces in eV/Ang:
  0 Au   -0.02261    0.03585   -0.15484
  1 Pd    0.00503   -0.00868    0.02669
  2 Pd    0.04880   -0.02994    0.03802
  3 Pd    0.03544   -0.01070   -0.03434
  4 Pd    0.01294    0.01209   -0.01385
  5 Pd    0.03923   -0.01395    0.00271
  6 Pd    0.01022    0.10372   -0.09197
  7 Pd   -0.02099   -0.07360   -0.09232
  8 Au    0.01779   -0.09148    0.07769
  9 Pd    0.07355    0.05607    0.00568
 10 Pd   -0.05377   -0.03054   -0.05407
 11 Au   -0.02262    0.08247    0.06143
 12 Pd   -0.04096   -0.00222    0.00094
 13 Pd   -0.00715   -0.02745    0.02865
 14 Pd   -0.03421   -0.00150    0.01857
 15 Pd    0.01805   -0.00014    0.03760
 16 Au   -0.00583    0.00233   -0.21672
 17 Pd    0.01495   -0.02376    0.01270
 18 Pd    0.06004   -0.02533    0.00023
 19 Pd    0.01443   -0.01263    0.00644
 20 Pd   -0.05633    0.02473   -0.04806
 21 Pd   -0.01905   -0.02099    0.00468
 22 Pd    0.02387    0.04347   -0.08786
 23 Pd   -0.01979   -0.03490   -0.04242
 24 Au    0.01472   -0.08777    0.06796
 25 Pd    0.07387    0.03575    0.00289
 26 Pd   -0.00429    0.00948    0.04255
 27 Au    0.00657   -0.01086    0.11257
 28 Pd   -0.03755    0.01827    0.02275
 29 Au   -0.00245    0.04743    0.23574
 30 Pd   -0.01324    0.00252    0.01850
 31 Pd    0.01339    0.00569    0.02593
 32 Pd    0.01103    0.01009   -0.01353
 33 Pd   -0.04808    0.01334    0.02315
 34 Pd   -0.01314    0.03793    0.00220
 35 Au   -0.00733   -0.02927   -0.17625
 36 Au   -0.02580   -0.06072   -0.19117
 37 Pd    0.03216    0.04056   -0.18284
 38 Pd    0.02462   -0.02445   -0.09938
 39 Pd   -0.04950    0.03306   -0.04380
 40 Pd    0.08415    0.09425    0.08852
 41 Pd   -0.03434   -0.05624    0.09259
 42 Pd   -0.05028    0.01086    0.11787
 43 Pd   -0.01620   -0.01472    0.04791
 44 Pd    0.03625   -0.04578    0.09355
 45 Pd   -0.01038   -0.02090    0.06694
 46 Pd    0.02619   -0.01657    0.02973
 47 Au   -0.01591   -0.01070    0.15892
 48 Pd    0.00072    0.00833   -0.00003
 49 Pd   -0.02736    0.00003    0.00874
 50 Pd   -0.03182    0.02760   -0.01237
 51 Pd   -0.00046    0.01927   -0.07048
 52 Pd    0.01843   -0.04441    0.02215
 53 Au    0.10296   -0.03190   -0.15223
 54 Pd   -0.00761    0.07373   -0.00339
 55 Pd   -0.05551   -0.02060   -0.06124
 56 Pd   -0.05997    0.09182    0.09018
 57 Au   -0.05702   -0.09211   -0.00359
 58 Au    0.03417    0.05184   -0.00184
 59 Pd   -0.01472   -0.04173    0.05973
 60 Pd    0.00637   -0.02670   -0.00543
 61 Pd    0.00969    0.04035    0.07406
 62 Pd    0.02996   -0.00190    0.04413
 63 Pd   -0.02057    0.01268    0.05842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.710919   -0.017108    9.930891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.147266    2.448682    9.988078    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561478   -0.001537   10.017813    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967512    2.443885   10.006455    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373467    3.269147   12.303631    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970722    0.823730   12.285765    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.575008    3.263276   12.315388    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133930    0.795341   12.315317    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529395    1.651697   14.644625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958498    4.081417   14.629737    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383634    1.653716   14.618498    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803029    4.082613   14.637960    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204422    4.919701   16.961224    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776664    2.446188   16.960544    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366438    4.907528   16.974126    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968386    2.463359   16.961376    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554023    4.908518    9.906472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963130    7.371154   10.006948    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.403610    4.912062   10.011150    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803035    7.356681   10.010976    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205336    8.185770   12.299414    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804105    5.736444   12.288040    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383046    8.194406   12.314233    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988465    5.726656   12.300067    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392064    6.567670   14.642313    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783318    9.014989   14.624077    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220626    6.546972   14.610566    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.620135    9.006478   14.619244    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385187    0.027048   16.976927    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.629365    7.359187   17.047806    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518819    0.009019   16.974348    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787700    7.380166   16.962984    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381672    0.000753   10.015605    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775896    2.460100   10.013924    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.837320   -0.009856   10.008278    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.258902    2.466766    9.909591    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.699043    3.260588   12.327045    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264854    0.799212   12.339411    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192420    3.275994   12.315958    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788777    0.829044   12.299046    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227030    1.639767   14.621171    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639954    4.106027   14.633970    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691215    1.623231   14.637895    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110848    4.086843   14.665746    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541800    4.901424   16.967296    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127783    2.459122   16.961518    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718874    4.912180   16.948619    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284315    2.454180   17.015884    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206088    4.929248   10.008212    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626897    7.371056   10.014854    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680475    4.936672    9.975001    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116072    7.399035    9.987537    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554161    8.211150   12.293146    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113081    5.755225   12.300951    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040105    8.209379   12.285361    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.598787    5.750397   12.314658    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.029062    6.528235   14.637202    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482188    9.029018   14.631447    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.542814    6.542584   14.656590    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976351    9.036308   14.632604    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708222   -0.020407   16.943501    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963088    7.387530   16.978716    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867861   -0.006922   16.962374    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127663    7.366713   16.979168    ( 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 21:09:24  -186.747069  -2.42
iter:   2 21:12:22  -192.956582  -2.15  -2.22
iter:   3 21:15:18  -185.808332  -2.54  -1.91
iter:   4 21:18:20  -185.117444  -3.41  -2.45
iter:   5 21:21:20  -185.082321  -3.92  -2.92
iter:   6 21:24:20  -185.067120c -4.39  -3.02
iter:   7 21:27:19  -185.062592c -4.86  -3.18
iter:   8 21:30:04  -185.060963c -4.79  -3.31
iter:   9 21:33:01  -185.058876c -5.23  -3.40
iter:  10 21:36:00  -185.058974c -5.78  -3.55
iter:  11 21:38:51  -185.058625c -5.77  -3.57
iter:  12 21:41:55  -185.058063c -5.64  -3.72
iter:  13 21:44:40  -185.058126c -6.00  -3.87
iter:  14 21:47:24  -185.058052c -6.45  -4.00
iter:  15 21:50:07  -185.057794c -6.60  -4.09c
iter:  16 21:52:49  -185.058315c -6.43  -4.07c
iter:  17 21:55:33  -185.057584c -6.44  -3.94
iter:  18 21:58:14  -185.057543c -7.05  -4.33c
iter:  19 22:01:00  -185.057548c -7.31  -4.44c
iter:  20 22:03:45  -185.057556c -7.28  -4.51c
iter:  21 22:06:33  -185.057527c -7.62c -4.65c

Converged after 21 iterations.

Dipole moment: (-33.440568, 3.805533, 0.005844) |e|*Ang

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

Kinetic:       -323.462736
Potential:      +49.476808
External:        +0.000000
XC:             +95.241734
Entropy (-ST):   -3.534096
Local:           -4.546286
--------------------------
Free energy:   -186.824575
Extrapolated:  -185.057527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46661    1.45985
  0   478     -0.45345    1.40643
  0   479     -0.44085    1.35253
  0   480     -0.42665    1.28888

  1   477     -0.40098    1.16740
  1   478     -0.37623    1.04520
  1   479     -0.36619    0.99500
  1   480     -0.35462    0.93723


Fermi level: -0.36719

No gap

Forces in eV/Ang:
  0 Au   -0.01023    0.02497   -0.11626
  1 Pd   -0.00694   -0.00135   -0.00539
  2 Pd    0.01393   -0.01465   -0.02282
  3 Pd    0.00670    0.01016   -0.05741
  4 Pd    0.01800    0.02845    0.03371
  5 Pd   -0.03030    0.00545    0.06919
  6 Pd   -0.04111    0.04370   -0.02376
  7 Pd   -0.02300    0.02374   -0.02871
  8 Au   -0.00214    0.00482   -0.02796
  9 Pd   -0.00476    0.01861    0.00531
 10 Pd    0.00193   -0.02851   -0.01435
 11 Au    0.00251    0.00176    0.00446
 12 Pd   -0.01414    0.00519    0.02370
 13 Pd    0.00646   -0.01227    0.01126
 14 Pd   -0.01889    0.00917    0.04135
 15 Pd    0.00253   -0.01016    0.02635
 16 Au   -0.00206    0.00558   -0.14594
 17 Pd    0.00612   -0.01574   -0.01320
 18 Pd    0.00494   -0.01299   -0.03918
 19 Pd   -0.00897    0.01410   -0.04405
 20 Pd    0.00009    0.01148    0.03967
 21 Pd   -0.03537   -0.01194    0.06923
 22 Pd   -0.01340    0.01068   -0.01925
 23 Pd   -0.03155    0.00097   -0.02319
 24 Au   -0.01341    0.01227    0.00400
 25 Pd    0.02203   -0.01497   -0.00408
 26 Pd    0.01206    0.03657    0.06913
 27 Au    0.00842   -0.03472    0.09466
 28 Pd   -0.02327   -0.01041    0.00068
 29 Au   -0.00540    0.03306    0.14062
 30 Pd    0.00742   -0.01119    0.04161
 31 Pd    0.02190   -0.00445    0.02608
 32 Pd    0.00424   -0.00167   -0.07413
 33 Pd   -0.00169    0.00832   -0.03832
 34 Pd    0.01236    0.02730   -0.02672
 35 Au    0.00223   -0.01056   -0.12792
 36 Au   -0.00663   -0.00435   -0.07026
 37 Pd    0.02614    0.03401   -0.11809
 38 Pd    0.04434   -0.02318   -0.04036
 39 Pd    0.02614    0.00157    0.04898
 40 Pd    0.00543    0.01432    0.04563
 41 Pd    0.00399   -0.04225    0.02158
 42 Pd   -0.00804    0.03469    0.02604
 43 Pd    0.00297    0.01167   -0.06322
 44 Pd    0.02640   -0.00227    0.05180
 45 Pd   -0.01230   -0.02405    0.07327
 46 Pd   -0.00509   -0.00047    0.04950
 47 Au   -0.01070    0.00069    0.12866
 48 Pd    0.01368   -0.02404   -0.04951
 49 Pd    0.00031    0.00893   -0.02880
 50 Pd   -0.00243   -0.00061   -0.01943
 51 Pd    0.00434   -0.00360   -0.06294
 52 Pd   -0.00202   -0.02902    0.04243
 53 Au    0.01464   -0.03436   -0.03246
 54 Pd    0.00895   -0.01935    0.04281
 55 Pd    0.05451   -0.03599    0.01587
 56 Pd    0.00129    0.04035    0.01920
 57 Au   -0.01250   -0.00629    0.01151
 58 Au   -0.01294   -0.00520   -0.00323
 59 Pd   -0.01919   -0.04057   -0.00389
 60 Pd    0.00623    0.00015    0.02739
 61 Pd   -0.00649   -0.00263    0.05315
 62 Pd   -0.00581   -0.00273    0.01954
 63 Pd   -0.00761    0.01182    0.03234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.709608   -0.014107    9.896825    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149982    2.446930    9.986609    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568585   -0.005243   10.018117    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971191    2.443224    9.996876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376300    3.273130   12.306635    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969101    0.824692   12.292591    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.573725    3.272431   12.307837    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131236    0.792977   12.306955    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528307    1.650773   14.644705    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960585    4.084592   14.630260    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382725    1.650131   14.612020    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803509    4.084295   14.641647    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199139    4.921126   16.966515    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774730    2.441624   16.964837    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360598    4.907932   16.984693    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970847    2.462565   16.968534    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.555435    4.908637    9.861905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965315    7.367593   10.006299    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.410359    4.908641   10.006463    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803126    7.356303   10.005731    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201848    8.187802   12.301457    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798842    5.734085   12.295262    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382629    8.198231   12.307400    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.986807    5.724460   12.292411    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392536    6.568244   14.646783    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787926    9.014633   14.622215    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223176    6.552329   14.620030    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619867    8.999993   14.636688    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381111    0.029837   16.981571    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.627822    7.364504   17.092786    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516587    0.008582   16.984986    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790546    7.380791   16.969867    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383375    0.000984   10.005437    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770970    2.462319   10.010647    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834988   -0.005400   10.005254    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.255572    2.465247    9.869894    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.696541    3.255342   12.309852    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267686    0.803448   12.316638    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.197333    3.271285   12.305556    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790006    0.831948   12.302686    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232842    1.645915   14.630143    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640131    4.098557   14.641040    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.686455    1.627100   14.647200    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109284    4.086917   14.661976    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547686    4.897444   16.981494    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126354    2.454725   16.977302    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721375    4.911108   16.957392    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.282106    2.453434   17.051568    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207082    4.927749   10.001464    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624955    7.372332   10.012661    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675841    4.940678    9.967973    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116059    7.402930    9.973061    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556539    8.207558   12.297485    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118307    5.751468   12.287682    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039537    8.211667   12.287695    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.600495    5.746152   12.314507    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.023717    6.534801   14.644248    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.479510    9.027019   14.632834    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.542497    6.542331   14.659173    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975182    9.031815   14.634156    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710284   -0.024240   16.946683    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963057    7.390807   16.993951    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868530   -0.008388   16.968837    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126570    7.368340   16.990546    ( 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 22:10:35  -186.399567  -2.39
iter:   2 22:13:20  -185.937327  -2.41  -2.22
iter:   3 22:16:07  -186.415833c -3.00  -2.44
iter:   4 22:18:53  -185.127130  -3.54  -2.25
iter:   5 22:21:38  -185.108135  -4.41  -2.93
iter:   6 22:24:20  -185.096879c -4.16  -3.06
iter:   7 22:26:54  -185.093334c -4.89  -3.22
iter:   8 22:29:38  -185.091315c -4.91  -3.33
iter:   9 22:32:24  -185.091652c -5.52  -3.44
iter:  10 22:35:09  -185.093422c -5.62  -3.44
iter:  11 22:37:55  -185.090081c -5.64  -3.41
iter:  12 22:40:41  -185.090491c -5.67  -3.59
iter:  13 22:43:27  -185.089584c -5.75  -3.76
iter:  14 22:46:11  -185.089635c -6.19  -3.83
iter:  15 22:48:57  -185.089600c -6.40  -3.96
iter:  16 22:51:43  -185.089857c -6.48  -3.93
iter:  17 22:54:29  -185.089301c -6.59  -3.93
iter:  18 22:57:16  -185.089300c -6.36  -4.16c
iter:  19 23:00:04  -185.089190c -7.03  -4.32c
iter:  20 23:02:51  -185.089197c -7.15  -4.38c
iter:  21 23:05:35  -185.089166c -7.24  -4.45c
iter:  22 23:08:19  -185.089357c -7.20  -4.46c
iter:  23 23:11:03  -185.089171c -7.39  -4.31c
iter:  24 23:13:49  -185.089209c -7.82c -4.67c

Converged after 24 iterations.

Dipole moment: (-33.521661, 3.620845, 0.007389) |e|*Ang

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

Kinetic:       -332.417934
Potential:      +56.896163
External:        +0.000000
XC:             +96.759120
Entropy (-ST):   -3.526954
Local:           -4.563081
--------------------------
Free energy:   -186.852686
Extrapolated:  -185.089209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47190    1.46033
  0   478     -0.45684    1.39900
  0   479     -0.44624    1.35350
  0   480     -0.43199    1.28966

  1   477     -0.40397    1.15681
  1   478     -0.38099    1.04316
  1   479     -0.37138    0.99514
  1   480     -0.35922    0.93446


Fermi level: -0.37235

No gap

Forces in eV/Ang:
  0 Au    0.01202   -0.00423   -0.04075
  1 Pd   -0.00333    0.00900   -0.04549
  2 Pd   -0.01445    0.00703   -0.02417
  3 Pd   -0.01221    0.01567   -0.00515
  4 Pd   -0.00482    0.00266    0.00474
  5 Pd   -0.02173    0.00885    0.01715
  6 Pd   -0.02000   -0.00064   -0.03065
  7 Pd   -0.02859    0.04685   -0.00745
  8 Au   -0.01954    0.03491   -0.00388
  9 Pd   -0.03142   -0.00810    0.01838
 10 Pd    0.00979    0.00285    0.04185
 11 Au    0.01537   -0.01708    0.00608
 12 Pd    0.01441    0.00225    0.02179
 13 Pd    0.00878    0.01105   -0.00783
 14 Pd    0.01046    0.01010    0.01193
 15 Pd   -0.01720   -0.01553   -0.01667
 16 Au   -0.00656    0.00298   -0.03318
 17 Pd   -0.00667    0.00814   -0.02621
 18 Pd   -0.02875    0.00374   -0.02783
 19 Pd   -0.01038    0.01241   -0.01355
 20 Pd    0.03661   -0.02566    0.04715
 21 Pd    0.02235    0.01063    0.01877
 22 Pd   -0.01797    0.00747   -0.01797
 23 Pd   -0.03596    0.00987   -0.02294
 24 Au   -0.02849    0.02716    0.00873
 25 Pd   -0.02847    0.00607    0.01169
 26 Pd    0.01699   -0.01356    0.06559
 27 Au   -0.00073    0.00084    0.05519
 28 Pd   -0.00126   -0.02275    0.00358
 29 Au    0.01292   -0.01032    0.04141
 30 Pd    0.01236    0.00159    0.02405
 31 Pd    0.00539   -0.01021    0.01831
 32 Pd   -0.00136    0.00164   -0.01141
 33 Pd    0.02373   -0.01014   -0.03463
 34 Pd    0.01365   -0.00297   -0.02405
 35 Au    0.01532    0.01400   -0.06248
 36 Au   -0.00956    0.01958    0.00548
 37 Pd    0.01723    0.00080   -0.02096
 38 Pd    0.03140    0.00001   -0.00618
 39 Pd    0.03066   -0.02036    0.01832
 40 Pd   -0.00303   -0.04162    0.01203
 41 Pd    0.02260   -0.00059    0.00601
 42 Pd    0.00775    0.01463   -0.01839
 43 Pd    0.00204    0.01910   -0.02991
 44 Pd   -0.01447    0.01320   -0.01217
 45 Pd    0.00044    0.00265    0.00820
 46 Pd   -0.01492    0.00947    0.01812
 47 Au   -0.00322    0.00653    0.04504
 48 Pd    0.00744   -0.01073   -0.01851
 49 Pd    0.01346    0.00201   -0.00286
 50 Pd    0.02302   -0.01799   -0.03185
 51 Pd    0.01151   -0.01766   -0.00864
 52 Pd   -0.02372   -0.00030   -0.00613
 53 Au   -0.01629   -0.00253   -0.00934
 54 Pd    0.01115   -0.03725    0.01293
 55 Pd    0.03434   -0.01368    0.03822
 56 Pd    0.03136   -0.03333    0.02537
 57 Au    0.02467    0.02239    0.03904
 58 Au   -0.03428   -0.03499    0.02752
 59 Pd   -0.00446    0.01708   -0.02753
 60 Pd   -0.00740    0.01541    0.01524
 61 Pd   -0.01046   -0.02869    0.00429
 62 Pd   -0.01481    0.00151   -0.00239
 63 Pd   -0.00706   -0.00107    0.00068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.710673   -0.013849    9.881321    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150742    2.447400    9.980851    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.569422   -0.005596   10.016316    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971177    2.444556    9.994143    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376312    3.274173   12.307108    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967186    0.825798   12.295152    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572057    3.275617   12.300814    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127061    0.796451   12.302740    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.525760    1.653512   14.646088    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958436    4.084872   14.632697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382874    1.649672   14.614814    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.805244    4.083768   14.644375    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199026    4.921716   16.970412    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774910    2.441459   16.965366    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360022    4.909070   16.988862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969669    2.460610   16.968602    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.555058    4.908929    9.843810    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965237    7.367546   10.003299    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.409667    4.907983   10.002459    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802290    7.357180   10.003573    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204549    8.185242   12.306356    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800644    5.734691   12.298188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380911    8.200761   12.302158    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982305    5.724468   12.286990    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.389659    6.570346   14.650214    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786250    9.016194   14.623224    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225795    6.551510   14.630177    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619534    8.998743   14.648442    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379722    0.028435   16.983886    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.629060    7.364700   17.112475    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517010    0.008987   16.990709    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791754    7.379909   16.974133    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383809    0.001454   10.002467    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.771711    2.461728   10.006543    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.835403   -0.004528   10.001965    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.256229    2.466413    9.849765    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.694317    3.255351   12.304125    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270528    0.804570   12.307136    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202059    3.270020   12.301045    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792899    0.830750   12.304258    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.235414    1.643584   14.634616    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642480    4.096389   14.644843    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685374    1.629431   14.648876    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108710    4.088836   14.659348    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547583    4.897216   16.984554    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126135    2.453972   16.982514    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720826    4.911735   16.961661    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.281037    2.453845   17.067869    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207984    4.926674    9.998234    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625626    7.372766   10.012492    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.676834    4.940140    9.961934    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117387    7.402368    9.967893    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554640    8.206524   12.297272    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118991    5.750417   12.280858    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040404    8.209263   12.288866    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.603132    5.743720   12.318025    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.025039    6.532894   14.650534    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481315    9.028112   14.637885    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538868    6.538655   14.663607    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974564    9.033048   14.632108    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709951   -0.023947   16.948844    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962034    7.388897   16.999147    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867448   -0.008640   16.970766    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.125239    7.368592   16.994358    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:17:50  -185.565323  -2.96
iter:   2 23:20:42  -186.856168  -2.79  -2.46
iter:   3 23:23:36  -185.541643  -3.04  -2.23
iter:   4 23:26:31  -185.106059  -4.01  -2.48
iter:   5 23:29:25  -185.103661c -4.73  -3.27
iter:   6 23:32:19  -185.099728c -4.95  -3.28
iter:   7 23:35:12  -185.097600c -5.14  -3.43
iter:   8 23:38:08  -185.097277c -5.56  -3.65
iter:   9 23:41:01  -185.097382c -6.16  -3.72
iter:  10 23:43:54  -185.097186c -6.17  -3.79
iter:  11 23:46:46  -185.097293c -5.96  -3.72
iter:  12 23:49:38  -185.096917c -6.49  -4.01c
iter:  13 23:52:32  -185.096803c -6.84  -4.15c
iter:  14 23:55:20  -185.096844c -7.12  -4.12c
iter:  15 23:58:13  -185.096794c -6.93  -4.25c
iter:  16 00:01:02  -185.096514c -7.10  -4.15c
iter:  17 00:03:51  -185.096629c -7.09  -4.34c
iter:  18 00:06:42  -185.096531c -7.43c -4.35c

Converged after 18 iterations.

Dipole moment: (-33.859558, 3.733235, 0.008874) |e|*Ang

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

Kinetic:       -337.502185
Potential:      +61.202147
External:        +0.000000
XC:             +97.541667
Entropy (-ST):   -3.525166
Local:           -4.575577
--------------------------
Free energy:   -186.859114
Extrapolated:  -185.096531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47469    1.46167
  0   478     -0.45944    1.39961
  0   479     -0.44853    1.35278
  0   480     -0.43457    1.29025

  1   477     -0.40643    1.15685
  1   478     -0.38316    1.04178
  1   479     -0.37379    0.99494
  1   480     -0.36143    0.93321


Fermi level: -0.37480

No gap

Forces in eV/Ang:
  0 Au    0.01298   -0.00685    0.00646
  1 Pd   -0.00272    0.00489   -0.04252
  2 Pd   -0.01273    0.00171   -0.00372
  3 Pd   -0.00578    0.00540    0.00872
  4 Pd    0.00788   -0.00138    0.00505
  5 Pd   -0.01189   -0.01153    0.01914
  6 Pd   -0.01080   -0.01233   -0.01501
  7 Pd   -0.00704    0.01764   -0.00292
  8 Au   -0.01664    0.01444   -0.02965
  9 Pd   -0.01067   -0.00702   -0.00530
 10 Pd    0.00688    0.01002    0.01555
 11 Au    0.00661   -0.01187   -0.02554
 12 Pd    0.02128   -0.00275    0.01894
 13 Pd    0.00491    0.01299   -0.00100
 14 Pd    0.01199   -0.00205    0.00431
 15 Pd   -0.01173   -0.00227   -0.00760
 16 Au   -0.00059    0.00364    0.00891
 17 Pd   -0.00648    0.01228   -0.02285
 18 Pd   -0.01985    0.01106   -0.00528
 19 Pd    0.00472    0.00355    0.00831
 20 Pd    0.02720   -0.00607    0.04636
 21 Pd    0.01256    0.01138    0.01313
 22 Pd   -0.00118   -0.00209   -0.00266
 23 Pd   -0.01036    0.01320   -0.00168
 24 Au   -0.01556    0.01676   -0.03068
 25 Pd   -0.02370    0.00284    0.00033
 26 Pd    0.00930   -0.00775    0.04541
 27 Au   -0.00133   -0.00369   -0.00570
 28 Pd    0.01013   -0.01323    0.02597
 29 Au    0.00754   -0.01961   -0.00296
 30 Pd   -0.00325    0.00091    0.01873
 31 Pd   -0.00078    0.00018    0.00859
 32 Pd   -0.00660   -0.00064    0.01542
 33 Pd    0.02165   -0.01063   -0.01102
 34 Pd    0.01296   -0.00688   -0.01185
 35 Au    0.01217    0.00909   -0.00941
 36 Au   -0.00675    0.01849    0.01422
 37 Pd    0.00654   -0.00208   -0.00869
 38 Pd    0.00539   -0.00294    0.00876
 39 Pd    0.01191   -0.01329    0.01219
 40 Pd    0.00850   -0.01684   -0.00888
 41 Pd    0.01680   -0.01203    0.00931
 42 Pd   -0.00310    0.01705   -0.01346
 43 Pd   -0.01110   -0.00131   -0.02159
 44 Pd   -0.02022    0.00210   -0.00824
 45 Pd   -0.00865    0.01329   -0.01276
 46 Pd   -0.01356   -0.00176    0.00571
 47 Au    0.00529    0.00218   -0.01215
 48 Pd    0.00137    0.00704    0.00482
 49 Pd    0.00800   -0.00170    0.00938
 50 Pd    0.01350   -0.00928   -0.02847
 51 Pd    0.00245   -0.00660   -0.00041
 52 Pd   -0.02131    0.00566    0.00029
 53 Au   -0.01633    0.00403    0.01123
 54 Pd    0.00138   -0.01351    0.03445
 55 Pd    0.01792    0.00033    0.03000
 56 Pd    0.01459   -0.01721    0.01184
 57 Au    0.00791    0.00129   -0.00232
 58 Au   -0.01219   -0.00181   -0.01148
 59 Pd    0.00128    0.00830   -0.02675
 60 Pd   -0.01461    0.01320   -0.00191
 61 Pd   -0.00943   -0.01398   -0.00895
 62 Pd    0.00173    0.00268    0.00400
 63 Pd   -0.00324   -0.00381    0.00710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712378   -0.014372    9.878370    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150435    2.448149    9.974428    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568118   -0.005586   10.015609    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970579    2.445557    9.994534    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377328    3.274270   12.307715    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965527    0.824485   12.298126    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570257    3.275470   12.296710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125001    0.799121   12.300864    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.523271    1.655253   14.643300    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957079    4.084471   14.632694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383350    1.650605   14.617290    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806280    4.082806   14.642230    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201530    4.921440   16.973543    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775654    2.443006   16.965422    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.361326    4.909108   16.990164    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967938    2.459835   16.967703    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554741    4.909496    9.840457    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964442    7.368987    9.999795    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.407172    4.909111   10.000893    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802746    7.357822   10.004224    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208316    8.184002   12.312989    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802632    5.736153   12.300501    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380506    8.201343   12.300050    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979654    5.725939   12.285399    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.387040    6.572194   14.647614    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783376    9.017205   14.623638    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227472    6.550281   14.638510    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619404    8.998098   14.651090    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380429    0.026378   16.987613    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630353    7.362577   17.117084    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516770    0.009194   16.994189    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792016    7.379700   16.976208    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383112    0.001560   10.003769    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.774451    2.460284   10.004361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.837207   -0.004961    9.999739    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.258058    2.467611    9.843780    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.692811    3.257410   12.303447    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272299    0.804868   12.302843    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204055    3.269292   12.300550    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794717    0.828924   12.305797    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.237538    1.641447   14.635104    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644857    4.094093   14.647456    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.684521    1.632168   14.648238    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107153    4.089077   14.656347    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545140    4.897244   16.984521    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124937    2.455397   16.982230    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719058    4.911589   16.963415    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.281367    2.454172   17.070313    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208396    4.927325    9.998190    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626664    7.372631   10.013683    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678749    4.938849    9.957109    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118043    7.401320    9.966491    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551523    8.206644   12.297401    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117809    5.750425   12.279834    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040805    8.207403   12.293485    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605694    5.743046   12.322175    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.026983    6.530902   14.654052    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482340    9.027810   14.638802    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.536705    6.537965   14.663098    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974411    9.034084   14.628691    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708012   -0.022235   16.949042    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960662    7.386826   16.999328    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867590   -0.008310   16.971842    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124348    7.368256   16.996180    ( 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 00:10:52  -185.240277  -3.44
iter:   2 00:13:43  -186.579065  -3.10  -2.73
iter:   3 00:16:37  -185.132345  -3.44  -2.24
iter:   4 00:19:28  -185.102926  -4.62  -3.07
iter:   5 00:22:20  -185.102204c -5.26  -3.50
iter:   6 00:25:09  -185.100657c -5.50  -3.55
iter:   7 00:28:02  -185.100372c -5.62  -3.73
iter:   8 00:30:38  -185.100113c -6.10  -3.91
iter:   9 00:33:26  -185.100279c -6.44  -4.00
iter:  10 00:36:12  -185.099970c -6.41  -4.07c
iter:  11 00:38:59  -185.100078c -6.60  -4.08c
iter:  12 00:41:46  -185.099950c -7.10  -4.28c
iter:  13 00:44:29  -185.099935c -7.35  -4.40c
iter:  14 00:47:15  -185.099847c -7.38  -4.47c
iter:  15 00:50:02  -185.099861c -7.35  -4.59c
iter:  16 00:52:47  -185.099763c -7.66c -4.63c

Converged after 16 iterations.

Dipole moment: (-34.199218, 3.791280, 0.008340) |e|*Ang

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

Kinetic:       -338.267732
Potential:      +61.785655
External:        +0.000000
XC:             +97.718212
Entropy (-ST):   -3.523961
Local:           -4.573918
--------------------------
Free energy:   -186.861744
Extrapolated:  -185.099763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47644    1.46345
  0   478     -0.46130    1.40195
  0   479     -0.44951    1.35140
  0   480     -0.43585    1.29018

  1   477     -0.40839    1.16007
  1   478     -0.38451    1.04204
  1   479     -0.37492    0.99407
  1   480     -0.36300    0.93461


Fermi level: -0.37610

No gap

Forces in eV/Ang:
  0 Au    0.00504    0.00122    0.00020
  1 Pd   -0.00747    0.00324   -0.02862
  2 Pd   -0.00569   -0.00066    0.01005
  3 Pd    0.00355    0.00028    0.01122
  4 Pd   -0.00027   -0.00642   -0.01213
  5 Pd    0.00376   -0.00013   -0.00242
  6 Pd   -0.00196   -0.00922   -0.00249
  7 Pd    0.00216    0.00176   -0.00395
  8 Au   -0.00241   -0.00456   -0.00149
  9 Pd   -0.00454   -0.00062   -0.00889
 10 Pd    0.00311   -0.00476    0.01672
 11 Au    0.00623    0.00205    0.00318
 12 Pd    0.00434   -0.01087    0.01737
 13 Pd    0.00200    0.00572   -0.00067
 14 Pd    0.00694   -0.00080   -0.01496
 15 Pd   -0.00687   -0.00086   -0.00791
 16 Au    0.00106    0.00443    0.01022
 17 Pd   -0.00615    0.00973   -0.01577
 18 Pd   -0.00594    0.00516    0.00926
 19 Pd    0.00840    0.00034    0.01738
 20 Pd   -0.00426    0.00147    0.01458
 21 Pd    0.00662    0.00533   -0.00634
 22 Pd    0.00255   -0.00210   -0.00311
 23 Pd    0.00395    0.00371   -0.00141
 24 Au    0.00429   -0.00285   -0.00084
 25 Pd   -0.00506    0.00392    0.00816
 26 Pd   -0.00606   -0.00769    0.02029
 27 Au   -0.00069    0.01118    0.02359
 28 Pd    0.00657   -0.00498    0.01235
 29 Au   -0.00014    0.00213    0.00091
 30 Pd   -0.00254   -0.00090   -0.00227
 31 Pd   -0.00940    0.00423    0.00176
 32 Pd   -0.00245   -0.00151    0.02958
 33 Pd    0.01065   -0.00302    0.00417
 34 Pd    0.00896   -0.00334   -0.00899
 35 Au    0.00932    0.00202   -0.00217
 36 Au    0.00453    0.00707   -0.00939
 37 Pd   -0.00285   -0.00322    0.00824
 38 Pd   -0.00630   -0.00283    0.00672
 39 Pd   -0.00116    0.00345   -0.00132
 40 Pd   -0.00689   -0.00684   -0.01278
 41 Pd   -0.00837    0.00035    0.00193
 42 Pd   -0.00006   -0.00568   -0.01726
 43 Pd    0.00614    0.00015   -0.00320
 44 Pd   -0.01017    0.00133   -0.01354
 45 Pd   -0.00150    0.00617   -0.01565
 46 Pd   -0.00144   -0.00613    0.01486
 47 Au   -0.00124   -0.00458   -0.00561
 48 Pd    0.00040    0.00392    0.01692
 49 Pd    0.00656   -0.00254    0.02151
 50 Pd    0.00611   -0.00308   -0.01039
 51 Pd   -0.00248   -0.00030    0.00897
 52 Pd    0.00057    0.00769   -0.01614
 53 Au   -0.01079   -0.00095   -0.00012
 54 Pd    0.00280   -0.00303    0.00907
 55 Pd   -0.00034    0.00091    0.01336
 56 Pd    0.00289   -0.00393    0.00839
 57 Au   -0.00539    0.00876    0.02023
 58 Au    0.00101   -0.00067   -0.00051
 59 Pd   -0.00186    0.00648   -0.00898
 60 Pd   -0.00961    0.00283   -0.00393
 61 Pd   -0.00262   -0.00642   -0.02032
 62 Pd    0.00254    0.00112    0.00147
 63 Pd    0.00373   -0.00146    0.00633

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.291    61.290   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    289.468   289.468   1.2% |
Hamiltonian:                                42.315     0.127   0.0% |
 Atomic:                                    16.063    14.283   0.1% |
  XC Correction:                             1.781     1.781   0.0% |
 Calculate atomic Hamiltonians:             19.631    19.631   0.1% |
 Communicate:                                0.110     0.110   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.101     0.101   0.0% |
 XC 3D grid:                                 6.279     6.279   0.0% |
LCAO initialization:                       253.994     0.415   0.0% |
 LCAO eigensolver:                          11.347     0.005   0.0% |
  Calculate projections:                     0.199     0.199   0.0% |
  DenseAtomicCorrection:                     0.146     0.146   0.0% |
  Distribute overlap matrix:                 0.038     0.038   0.0% |
  Orbital Layouts:                           2.727     2.727   0.0% |
  Potential matrix:                          8.088     8.088   0.0% |
  Sum over cells:                            0.142     0.142   0.0% |
 LCAO to grid:                             239.908   239.908   1.0% |
 Set positions (LCAO WFS):                   2.325     0.555   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.320     1.320   0.0% |
  ST tci:                                    0.364     0.364   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                1.139     1.139   0.0% |
Redistribute:                                0.079     0.079   0.0% |
SCF-cycle:                               23682.919  1949.594   8.0% |--|
 Davidson:                               19402.971  3694.712  15.1% |-----|
  Apply H:                                1656.569  1627.446   6.7% |--|
   HMM T:                                   29.124    29.124   0.1% |
  Subspace diag:                          3097.958     0.049   0.0% |
   calc_h_matrix:                         2198.689   563.606   2.3% ||
    Apply H:                              1635.083  1605.287   6.6% |--|
     HMM T:                                 29.796    29.796   0.1% |
   diagonalize:                             92.778    92.778   0.4% |
   rotate_psi:                             806.442   806.442   3.3% ||
  calc. matrices:                         6836.331  3467.682  14.2% |-----|
   Apply H:                               3368.649  3309.147  13.6% |----|
    HMM T:                                  59.501    59.501   0.2% |
  diagonalize:                            2635.783  2635.783  10.8% |---|
  rotate_psi:                             1481.618  1481.618   6.1% |-|
 Density:                                 1477.069     0.010   0.0% |
  Atomic density matrices:                   3.813     3.813   0.0% |
  Mix:                                     557.923   557.923   2.3% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          915.160   915.151   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              785.721     3.061   0.0% |
  Atomic:                                  192.038   151.019   0.6% |
   XC Correction:                           41.019    41.019   0.2% |
  Calculate atomic Hamiltonians:           451.745   451.745   1.8% ||
  Communicate:                               0.065     0.065   0.0% |
  Poisson:                                   1.735     1.735   0.0% |
  XC 3D grid:                              137.077   137.077   0.6% |
 Orthonormalize:                            67.564     0.003   0.0% |
  calc_s_matrix:                            11.652    11.652   0.0% |
  inverse-cholesky:                          1.347     1.347   0.0% |
  projections:                              37.563    37.563   0.2% |
  rotate_psi_s:                             16.998    16.998   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      89.552    89.552   0.4% |
-------------------------------------------------------------------
Total:                                             24420.759 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:53:32 2023
