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

User:   lacmarco@node253.cluster
Date:   Mon Mar 27 11:53:49 2023
Arch:   x86_64
Pid:    54857
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: -13577760.494947

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: 253.70 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:00:45  -235.900008
iter:   2 12:03:08  -218.875526  -1.31  -1.20
iter:   3 12:05:33  -211.754729  -1.37  -1.27
iter:   4 12:08:00  -234.951964  -0.82  -1.32
iter:   5 12:10:23  -200.212869  -0.91  -1.35
iter:   6 12:12:48  -188.486027  -1.90  -1.75
iter:   7 12:15:11  -184.669199  -1.96  -1.81
iter:   8 12:17:34  -184.400883  -2.45  -1.84
iter:   9 12:19:59  -182.987688  -2.05  -1.91
iter:  10 12:22:24  -182.239733  -2.59  -2.05
iter:  11 12:24:51  -181.945822  -3.10  -2.14
iter:  12 12:27:18  -181.778311c -3.24  -2.20
iter:  13 12:29:43  -181.574197c -2.90  -2.27
iter:  14 12:32:07  -181.555496c -3.34  -2.45
iter:  15 12:34:31  -181.531388c -3.84  -2.53
iter:  16 12:36:54  -181.521392c -3.72  -2.63
iter:  17 12:39:17  -181.669086c -3.85  -2.67
iter:  18 12:41:41  -181.495514c -4.01  -2.54
iter:  19 12:44:05  -181.485478c -4.37  -2.84
iter:  20 12:46:31  -181.482222c -4.62  -2.91
iter:  21 12:48:49  -181.479946c -4.48  -3.01
iter:  22 12:51:04  -181.478470c -4.80  -3.13
iter:  23 12:53:19  -181.484734c -5.03  -3.28
iter:  24 12:55:39  -181.478602c -5.24  -3.22
iter:  25 12:58:35  -181.476211c -5.33  -3.37
iter:  26 13:01:29  -181.475849c -5.13  -3.55
iter:  27 13:04:22  -181.475325c -5.88  -3.71
iter:  28 13:06:58  -181.475181c -6.03  -3.80
iter:  29 13:09:25  -181.475567c -6.29  -3.86
iter:  30 13:11:52  -181.475123c -6.19  -3.83
iter:  31 13:14:23  -181.474893c -6.44  -3.88
iter:  32 13:16:48  -181.474845c -6.60  -4.08c
iter:  33 13:19:12  -181.474729c -6.66  -4.24c
iter:  34 13:21:41  -181.474743c -7.17  -4.37c
iter:  35 13:24:07  -181.474821c -7.20  -4.46c
iter:  36 13:26:34  -181.474724c -7.57c -4.40c

Converged after 36 iterations.

Dipole moment: (-29.595489, 0.131788, 0.024627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -305.337341
Potential:      +37.539705
External:        +0.000000
XC:             +92.499067
Entropy (-ST):   -3.468168
Local:           -4.442071
--------------------------
Free energy:   -183.208808
Extrapolated:  -181.474724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50148    1.40915
  0   470     -0.49038    1.36190
  0   471     -0.48140    1.32228
  0   472     -0.47097    1.27480

  1   469     -0.45320    1.19081
  1   470     -0.43867    1.11997
  1   471     -0.42106    1.03247
  1   472     -0.41546    1.00446


Fermi level: -0.41456

No gap

Forces in eV/Ang:
  0 Pd    0.02496   -0.00222    0.04157
  1 Pd   -0.08756    0.01797   -0.19167
  2 Au    0.00450   -0.00893   -0.43196
  3 Pd    0.15022    0.07309   -0.03550
  4 Pd   -0.00878    0.00418    0.07608
  5 Pd    0.20117   -0.08392    0.21319
  6 Au    0.21419    0.01642   -0.02222
  7 Pd   -0.09226   -0.22372    0.23792
  8 Pd    0.06637   -0.08453    0.05754
  9 Pd    0.27594    0.06541    0.14237
 10 Pd   -0.10438   -0.00165   -0.11275
 11 Pd   -0.29393    0.06772    0.18108
 12 Pd   -0.10147   -0.11038   -0.06972
 13 Au   -0.04600    0.08719    0.21628
 14 Pd   -0.09828   -0.11922   -0.22032
 15 Pd    0.02087    0.07919   -0.03502
 16 Pd    0.15469   -0.17172   -0.04301
 17 Pd   -0.00509    0.02818    0.07576
 18 Pd   -0.10924   -0.11482    0.09295
 19 Pd   -0.07611    0.12479    0.04315
 20 Pd   -0.34566    0.09897   -0.06567
 21 Pd    0.14667   -0.01623    0.03508
 22 Pd    0.19418   -0.00522    0.10631
 23 Pd   -0.15045   -0.16275    0.10633
 24 Pd   -0.02490    0.06845   -0.24156
 25 Au   -0.37233   -0.04624    0.02327
 26 Pd    0.10652    0.29677   -0.22623
 27 Pd   -0.02099    0.01494   -0.08294
 28 Au    0.01156    0.23214    0.60292
 29 Pd    0.06180    0.12494   -0.05072
 30 Pd   -0.13336    0.00016   -0.09663
 31 Pd   -0.02922    0.01741    0.05056
 32 Pd   -0.15252    0.06910   -0.03997
 33 Au    0.00945    0.11973   -0.61605
 34 Pd    0.09115   -0.01935   -0.19989
 35 Au    0.13231   -0.20266   -0.00911
 36 Pd    0.16579   -0.07336    0.21493
 37 Au   -0.34128   -0.20434   -0.03198
 38 Pd   -0.26674    0.08306    0.23258
 39 Pd    0.05402   -0.09000   -0.05898
 40 Pd   -0.03278   -0.22301    0.21929
 41 Pd   -0.00701   -0.01802   -0.02338
 42 Pd    0.04333   -0.04814   -0.05684
 43 Au    0.30122    0.01707    0.22847
 44 Pd    0.08422   -0.10624   -0.06763
 45 Au   -0.12793   -0.18179    0.47145
 46 Pd   -0.02497   -0.01074   -0.05481
 47 Pd   -0.11597    0.06357   -0.16273
 48 Pd    0.08772   -0.02222   -0.03198
 49 Pd    0.09389    0.06817   -0.17517
 50 Pd   -0.13593   -0.16287   -0.06036
 51 Au   -0.00621   -0.17943    0.22024
 52 Pd    0.08089    0.16517    0.03820
 53 Pd   -0.06229    0.11904    0.07024
 54 Au    0.11892    0.34910   -0.18862
 55 Pd    0.33415    0.14825   -0.20458
 56 Pd   -0.06327    0.03000    0.03331
 57 Pd    0.08909    0.02352   -0.02255
 58 Pd   -0.01548   -0.04815   -0.08647
 59 Au    0.00845   -0.03399    0.41464
 60 Pd   -0.02260    0.02426   -0.20960
 61 Pd   -0.04236   -0.16488   -0.08385
 62 Pd    0.17809    0.24474   -0.05390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704767   -0.000222   10.004157    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112281    2.459169    9.980833    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540251   -0.000893    9.956804    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973587    2.464681    9.996450    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376451    3.276914   12.324441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978682    0.810732   12.338151    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.561220    3.278138   12.314611    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111810    0.796752   12.340624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546437    1.629795   14.639420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.986159    4.102161   14.647902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366892    1.638083   14.622390    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766701    4.102392   14.651773    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204711    4.903706   16.943526    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.791494    2.466091   16.972126    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.948737    2.445450   16.928466    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541888    4.922663    9.996498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.974034    7.354944    9.995699    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376820    4.917562   10.007576    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785170    7.360634   10.009295    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207247    8.203719   12.321148    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.761527    5.743765   12.310266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.391996    8.189617   12.320341    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977983    5.733347   12.327464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362285    6.536718   14.644299    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793604    9.017209   14.609509    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.177625    6.548368   14.635992    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644275    9.040041   14.611043    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375230    0.001494   16.942204    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.634778    7.395330   17.010790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545981    0.012494   16.945426    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.782758    7.372132   16.940835    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.374408    0.001741   10.005056    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.780842    2.464282    9.996003    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.865688    0.011973    9.938395    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292622    2.455437    9.980011    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.715503    3.256230   12.315922    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.300086    0.811788   12.338326    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.180730    3.256062   12.313635    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.769420    0.827430   12.340090    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220260    1.629248   14.627767    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630344    4.073319   14.655594    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701570    1.636446   14.631327    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125369    4.090806   14.627981    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.569922    4.916451   16.973345    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129458    2.446748   16.943734    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.689479    4.896565   16.997642    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281010    2.456298   16.945017    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203261    4.921101    9.983727    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642395    7.369894    9.996802    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711661    4.921562    9.982483    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.107443    7.355829    9.993964    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539180    8.173298   12.338857    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129125    5.750385   12.320652    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046158    8.203144   12.323856    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.645515    5.768778   12.297971    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.085802    6.567817   14.613207    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464824    9.013364   14.636996    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548709    6.555344   14.631410    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957017    9.005550   14.625019    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703117   -0.003399   16.991961    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956305    7.374542   16.929538    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860507   -0.016488   16.942113    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138845    7.396590   16.945107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:30:06  -186.398676  -1.65
iter:   2 13:32:35  -187.564198  -1.91  -2.01
iter:   3 13:35:01  -186.133725  -2.24  -1.95
iter:   4 13:37:28  -182.140766  -2.81  -2.00
iter:   5 13:39:53  -181.875860  -3.40  -2.47
iter:   6 13:42:21  -181.781453c -3.56  -2.64
iter:   7 13:44:50  -181.748865c -3.64  -2.80
iter:   8 13:47:20  -181.734802c -4.05  -2.91
iter:   9 13:49:49  -181.732073c -4.35  -3.03
iter:  10 13:52:18  -181.729464c -4.82  -3.11
iter:  11 13:54:50  -181.726893c -5.04  -3.15
iter:  12 13:57:20  -181.723779c -4.95  -3.25
iter:  13 13:59:49  -181.724586c -5.08  -3.37
iter:  14 14:02:02  -181.723755c -5.46  -3.43
iter:  15 14:04:17  -181.723793c -5.65  -3.51
iter:  16 14:06:32  -181.724030c -5.73  -3.54
iter:  17 14:08:49  -181.723296c -5.80  -3.52
iter:  18 14:11:34  -181.722352c -6.03  -3.65
iter:  19 14:14:31  -181.722050c -6.04  -3.77
iter:  20 14:17:29  -181.722047c -6.25  -3.84
iter:  21 14:20:26  -181.721887c -6.26  -3.86
iter:  22 14:22:54  -181.721921c -6.26  -3.93
iter:  23 14:25:23  -181.721789c -6.51  -3.86
iter:  24 14:27:52  -181.721708c -6.84  -4.06c
iter:  25 14:30:21  -181.721765c -7.04  -4.12c
iter:  26 14:32:51  -181.721862c -7.10  -4.16c
iter:  27 14:35:21  -181.721910c -7.08  -4.23c
iter:  28 14:37:51  -181.721954c -7.21  -4.30c
iter:  29 14:40:21  -181.722030c -7.33  -4.20c
iter:  30 14:42:49  -181.722015c -7.68c -4.37c

Converged after 30 iterations.

Dipole moment: (-32.735294, -0.183895, 0.023285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -322.418473
Potential:      +52.442894
External:        +0.000000
XC:             +94.394228
Entropy (-ST):   -3.462839
Local:           -4.409244
--------------------------
Free energy:   -183.453434
Extrapolated:  -181.722015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50761    1.40980
  0   470     -0.49782    1.36830
  0   471     -0.48556    1.31416
  0   472     -0.47560    1.26860

  1   469     -0.46237    1.20618
  1   470     -0.44129    1.10342
  1   471     -0.42928    1.04370
  1   472     -0.42001    0.99739


Fermi level: -0.42053

No gap

Forces in eV/Ang:
  0 Pd    0.00574   -0.00933    0.05013
  1 Pd    0.01248   -0.00762   -0.07487
  2 Au    0.00847    0.03283   -0.16466
  3 Pd    0.04446    0.01327   -0.00260
  4 Pd   -0.04911    0.01964    0.03690
  5 Pd   -0.05376    0.00408   -0.08455
  6 Au    0.07169   -0.04397   -0.03150
  7 Pd    0.12152   -0.04785   -0.02190
  8 Pd   -0.00648    0.03360   -0.04307
  9 Pd    0.04766    0.02161    0.13028
 10 Pd    0.04091    0.07822    0.06831
 11 Pd   -0.11430   -0.03385    0.11592
 12 Pd   -0.05816    0.01746   -0.02145
 13 Au   -0.05031   -0.02492    0.07476
 14 Pd   -0.02089   -0.07212   -0.13204
 15 Pd    0.01908    0.03445    0.00530
 16 Pd    0.01870   -0.03294    0.03382
 17 Pd   -0.02383   -0.02333    0.01385
 18 Pd   -0.01108   -0.02457    0.03622
 19 Pd   -0.00504    0.08273   -0.07720
 20 Pd   -0.03006   -0.01266   -0.00640
 21 Pd   -0.01638   -0.04085    0.00726
 22 Pd    0.04387   -0.01233    0.04781
 23 Pd   -0.11338   -0.02738    0.10389
 24 Pd   -0.06750    0.02462    0.04584
 25 Au    0.09009    0.01156    0.04406
 26 Pd   -0.00775   -0.05248    0.03202
 27 Pd    0.00058    0.05140   -0.06235
 28 Au    0.01129    0.03104    0.16023
 29 Pd    0.00228    0.00664   -0.06436
 30 Pd   -0.06864    0.02731   -0.07467
 31 Pd    0.00651    0.00654    0.04796
 32 Pd   -0.07406    0.01972   -0.05189
 33 Au   -0.01605   -0.01742   -0.15988
 34 Pd    0.01936    0.02586   -0.06245
 35 Au   -0.05175    0.06852   -0.07624
 36 Pd   -0.07796   -0.11388   -0.05177
 37 Au    0.03790    0.10598   -0.02905
 38 Pd    0.00708   -0.09964   -0.01939
 39 Pd   -0.05941   -0.04154    0.05681
 40 Pd   -0.03025    0.02488   -0.04469
 41 Pd    0.02572   -0.07486    0.13649
 42 Pd    0.07550    0.01960    0.08874
 43 Au    0.08195    0.01832    0.08023
 44 Pd    0.02867   -0.01788   -0.06392
 45 Au    0.03588    0.04853    0.20008
 46 Pd   -0.02824   -0.11002   -0.00501
 47 Pd   -0.03645    0.00916   -0.03607
 48 Pd    0.00444    0.04686   -0.07685
 49 Pd    0.03752   -0.01928   -0.07552
 50 Pd   -0.00902   -0.00678   -0.00215
 51 Au    0.01372    0.12071   -0.18725
 52 Pd    0.06344   -0.04814   -0.03743
 53 Pd    0.02527    0.11568   -0.03676
 54 Au   -0.08080   -0.10349    0.01652
 55 Pd   -0.02516    0.02117    0.13028
 56 Pd   -0.00484    0.06641    0.01616
 57 Pd    0.06069   -0.09503    0.07610
 58 Pd    0.07100   -0.00673    0.04526
 59 Au    0.00354   -0.01877    0.17912
 60 Pd    0.01704    0.02948   -0.11519
 61 Pd   -0.00298   -0.01955   -0.06418
 62 Pd    0.03758    0.02458   -0.04287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705879   -0.001316   10.010581    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112057    2.458644    9.968825    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541290    0.002641    9.930202    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981396    2.467538    9.995496    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370753    3.279206   12.330016    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976368    0.809629   12.332591    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.573288    3.273488   12.310647    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123789    0.787193   12.342585    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546943    1.632009   14.635636    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.996669    4.105815   14.665238    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369560    1.646869   14.627990    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.748345    4.099838   14.668210    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196266    4.903619   16.939810    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784966    2.464906   16.984580    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944553    2.435102   16.909481    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544427    4.928021    9.996443    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.979023    7.348033    9.998710    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374040    4.915457   10.010548    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781887    7.355726   10.015109    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205261    8.215367   12.313250    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.751703    5.744182   12.308322    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392881    8.184710   12.321813    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.986543    5.731860   12.334832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.346704    6.530601   14.657989    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785532    9.021259   14.610178    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.180846    6.548810   14.641392    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645384    9.039652   14.610439    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374904    0.007565   16.933632    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.636266    7.403152   17.040076    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547389    0.015569   16.937227    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.772538    7.375213   16.930619    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.374597    0.002802   10.011403    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.769655    2.467792    9.989410    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864054    0.012239    9.908904    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296501    2.457991    9.969250    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712134    3.260181   12.307158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294386    0.797585   12.336492    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.178647    3.264203   12.309764    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.765250    0.817745   12.342235    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214570    1.622890   14.633072    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626325    4.071971   14.654639    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704339    1.627672   14.646276    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134686    4.092119   14.636926    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.584767    4.918834   16.986642    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134258    2.442755   16.935270    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.691141    4.898651   17.028972    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277363    2.443696   16.943432    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.196994    4.923317    9.976632    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644528    7.374762    9.987544    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.717638    4.920658    9.970709    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103895    7.352032    9.992598    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.540611    8.183563   12.321851    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.137782    5.748035   12.317145    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047846    8.218400   12.321020    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.638622    5.763614   12.296321    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.089188    6.572964   14.624083    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.463101    9.021408   14.639437    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557209    6.545070   14.639568    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964732    9.003894   14.628510    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703673   -0.006147   17.019871    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957805    7.378316   16.912651    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859382   -0.021762   16.933318    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.146396    7.403918   16.939271    ( 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 14:46:24  -183.713827  -2.22
iter:   2 14:48:53  -188.341868  -2.12  -2.20
iter:   3 14:51:19  -182.717285  -2.51  -1.94
iter:   4 14:53:42  -181.878380  -3.40  -2.36
iter:   5 14:56:04  -181.807563  -3.94  -2.81
iter:   6 14:58:28  -181.790547c -4.31  -2.99
iter:   7 15:00:54  -181.781395c -4.42  -3.09
iter:   8 15:03:19  -181.777586c -4.56  -3.23
iter:   9 15:05:44  -181.776652c -5.01  -3.34
iter:  10 15:08:11  -181.777428c -5.45  -3.41
iter:  11 15:10:39  -181.775654c -5.50  -3.42
iter:  12 15:13:07  -181.775396c -5.76  -3.53
iter:  13 15:15:25  -181.775077c -5.51  -3.64
iter:  14 15:17:40  -181.775017c -5.98  -3.76
iter:  15 15:19:54  -181.774839c -6.36  -3.84
iter:  16 15:22:10  -181.775102c -6.37  -3.88
iter:  17 15:24:25  -181.774561c -6.18  -3.84
iter:  18 15:26:56  -181.774600c -6.31  -4.07c
iter:  19 15:29:54  -181.774457c -6.84  -4.22c
iter:  20 15:32:49  -181.774447c -7.02  -4.33c
iter:  21 15:35:48  -181.774406c -7.24  -4.43c
iter:  22 15:38:36  -181.774465c -7.36  -4.47c
iter:  23 15:41:03  -181.774412c -7.40c -4.42c

Converged after 23 iterations.

Dipole moment: (-32.531470, -0.855261, 0.021606) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -325.699825
Potential:      +55.064561
External:        +0.000000
XC:             +95.070716
Entropy (-ST):   -3.456750
Local:           -4.481489
--------------------------
Free energy:   -183.502787
Extrapolated:  -181.774412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51138    1.40673
  0   470     -0.50307    1.37147
  0   471     -0.48821    1.30573
  0   472     -0.47892    1.26306

  1   469     -0.46798    1.21147
  1   470     -0.44584    1.10360
  1   471     -0.43292    1.03935
  1   472     -0.42272    0.98842


Fermi level: -0.42504

No gap

Forces in eV/Ang:
  0 Pd   -0.00126   -0.00405    0.03506
  1 Pd    0.04043   -0.00450   -0.01386
  2 Au    0.00040    0.02597   -0.10685
  3 Pd   -0.01644   -0.00560   -0.02904
  4 Pd    0.03127   -0.02162    0.03375
  5 Pd   -0.04996    0.02915   -0.08035
  6 Au   -0.07000   -0.00128   -0.00058
  7 Pd    0.02766    0.07505   -0.07375
  8 Pd   -0.00525    0.02697   -0.09496
  9 Pd   -0.06053   -0.01107    0.06464
 10 Pd    0.02773    0.01702   -0.00706
 11 Pd    0.03349    0.00445    0.04044
 12 Pd    0.00322    0.02952   -0.00075
 13 Au   -0.00846   -0.01932    0.07987
 14 Pd   -0.01421   -0.02564   -0.01477
 15 Pd    0.01582   -0.00309    0.00531
 16 Pd   -0.01759    0.01295    0.00800
 17 Pd   -0.02087   -0.02253   -0.01808
 18 Pd    0.02621    0.01521   -0.00414
 19 Pd    0.03459   -0.02594   -0.05296
 20 Pd    0.07391   -0.01481    0.08364
 21 Pd   -0.03099   -0.03148    0.03157
 22 Pd   -0.05319    0.01047    0.03859
 23 Pd    0.05280    0.00175    0.03109
 24 Pd   -0.02189   -0.03354    0.07770
 25 Au    0.06699    0.03341   -0.00735
 26 Pd   -0.03928   -0.08477    0.04744
 27 Pd    0.00214    0.00901   -0.00790
 28 Au   -0.01015   -0.02238    0.06528
 29 Pd   -0.02290   -0.04599   -0.03564
 30 Pd    0.00066    0.01673   -0.03404
 31 Pd    0.01478    0.01078   -0.01205
 32 Pd    0.00946   -0.00912   -0.00433
 33 Au   -0.00891   -0.00102   -0.08602
 34 Pd   -0.02685    0.01193   -0.00951
 35 Au    0.01875   -0.03033    0.00942
 36 Pd   -0.04797    0.03109   -0.06332
 37 Au    0.01239   -0.00074   -0.00262
 38 Pd    0.07744    0.03492   -0.07408
 39 Pd   -0.02540    0.03657   -0.00783
 40 Pd    0.02293    0.03383   -0.00800
 41 Pd   -0.01169   -0.00825    0.00988
 42 Pd    0.00030    0.02450    0.04639
 43 Au    0.00507   -0.00417    0.08174
 44 Pd   -0.00355    0.03803   -0.00455
 45 Au    0.02156    0.02571    0.06943
 46 Pd   -0.01861   -0.02980    0.00496
 47 Pd    0.00746   -0.00062   -0.01902
 48 Pd   -0.01438    0.01040   -0.02977
 49 Pd   -0.00907   -0.00802   -0.03195
 50 Pd    0.01493    0.02562   -0.01463
 51 Au    0.00337    0.01219   -0.06602
 52 Pd    0.00364   -0.02573    0.02107
 53 Pd   -0.00219   -0.07460   -0.00796
 54 Au   -0.01227    0.01020    0.01028
 55 Pd   -0.06435   -0.03350    0.09758
 56 Pd    0.04332   -0.02032   -0.04576
 57 Pd   -0.04465   -0.00700   -0.05020
 58 Pd    0.01732    0.00457   -0.00050
 59 Au    0.00480   -0.00815    0.13004
 60 Pd    0.01345    0.03078    0.02129
 61 Pd    0.00966    0.01783   -0.00379
 62 Pd   -0.01127   -0.03168   -0.00501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706176   -0.002120   10.016805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116348    2.458056    9.962747    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541655    0.006692    9.907615    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982449    2.468070    9.991572    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372821    3.277299   12.336027    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970829    0.812344   12.322572    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.569503    3.272105   12.309337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129988    0.792241   12.335616    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546815    1.635401   14.623547    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.993901    4.105878   14.678618    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373065    1.651378   14.628131    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.745569    4.100007   14.678656    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193717    4.906526   16.938295    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.781863    2.462732   16.998789    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941148    2.428476   16.901166    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547144    4.929593    9.996874    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.979164    7.346703   10.000287    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370736    4.912324   10.009638    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.783499    7.355537   10.016758    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208418    8.216240   12.304927    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.755889    5.743063   12.317395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.390219    8.179479   12.326182    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.983661    5.732659   12.342089    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.347785    6.528208   14.666142    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780502    9.018773   14.618343    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.187759    6.552673   14.642170    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641582    9.031017   14.614718    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374955    0.010439   16.929819    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.635539    7.403937   17.059378    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545387    0.011622   16.930383    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.769009    7.378082   16.923150    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376258    0.004482   10.012033    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.766800    2.468067    9.986813    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.862580    0.012832    9.887001    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.294885    2.460035    9.964000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.714123    3.256599   12.305752    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.287936    0.796879   12.329569    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.177712    3.265329   12.308185    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.771880    0.819611   12.335249    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210217    1.624969   14.633326    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627746    4.074433   14.654587    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703691    1.624107   14.651564    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.137593    4.095155   14.644688    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.591186    4.919103   17.001377    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135644    2.445592   16.931968    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.693500    4.901336   17.048645    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273976    2.436516   16.943281    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.195488    4.924211    9.971484    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.643886    7.377262    9.981201    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718750    4.919809    9.962628    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103944    7.353142    9.990144    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.541385    8.186965   12.310338    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.141101    5.745183   12.318869    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047730    8.214460   12.319643    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.635842    5.765233   12.296073    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.084258    6.571218   14.637707    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467441    9.021423   14.634849    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554768    6.541452   14.635771    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968900    9.003714   14.628978    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.704447   -0.008079   17.045500    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.959713    7.383186   16.909287    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859989   -0.022010   16.929927    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.148142    7.403522   16.936733    ( 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 15:44:40  -182.052366  -2.78
iter:   2 15:47:08  -181.913454  -3.14  -2.59
iter:   3 15:49:39  -181.936836c -3.81  -2.87
iter:   4 15:52:08  -181.809185c -4.25  -2.70
iter:   5 15:54:39  -181.802475c -4.88  -3.19
iter:   6 15:57:11  -181.799694c -4.85  -3.34
iter:   7 15:59:42  -181.798817c -5.18  -3.48
iter:   8 16:02:13  -181.798705c -5.45  -3.59
iter:   9 16:04:44  -181.798725c -5.92  -3.65
iter:  10 16:07:13  -181.800239c -5.60  -3.72
iter:  11 16:09:42  -181.798836c -5.85  -3.66
iter:  12 16:12:11  -181.798500c -6.25  -3.79
iter:  13 16:14:39  -181.798358c -6.58  -4.05c
iter:  14 16:17:10  -181.798249c -6.76  -4.11c
iter:  15 16:19:42  -181.798190c -6.80  -4.19c
iter:  16 16:22:12  -181.798182c -6.83  -4.27c
iter:  17 16:24:40  -181.798109c -7.08  -4.27c
iter:  18 16:27:05  -181.798109c -7.21  -4.34c
iter:  19 16:29:20  -181.798099c -7.58c -4.50c

Converged after 19 iterations.

Dipole moment: (-32.310404, -1.020959, 0.021039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.598517
Potential:      +58.304900
External:        +0.000000
XC:             +95.703902
Entropy (-ST):   -3.449702
Local:           -4.483532
--------------------------
Free energy:   -183.522950
Extrapolated:  -181.798099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51340    1.40126
  0   470     -0.50601    1.36983
  0   471     -0.49082    1.30251
  0   472     -0.48122    1.25826

  1   469     -0.47098    1.20988
  1   470     -0.44972    1.10635
  1   471     -0.43450    1.03063
  1   472     -0.42457    0.98100


Fermi level: -0.42837

No gap

Forces in eV/Ang:
  0 Pd   -0.00304   -0.00062    0.01784
  1 Pd    0.00854    0.00997   -0.01631
  2 Au   -0.00290   -0.00612   -0.05354
  3 Pd   -0.01811    0.00314   -0.02309
  4 Pd   -0.00613    0.00570    0.01402
  5 Pd    0.00944   -0.02220   -0.03773
  6 Au   -0.01745    0.05006   -0.00361
  7 Pd   -0.02746   -0.00635   -0.04674
  8 Pd   -0.00900   -0.02545   -0.05752
  9 Pd   -0.05876   -0.00058   -0.00056
 10 Pd    0.01008   -0.05379   -0.04245
 11 Pd    0.06818    0.00850    0.02080
 12 Pd    0.02854    0.00756    0.01166
 13 Au    0.01185   -0.00489    0.04828
 14 Pd   -0.01707   -0.02338    0.03302
 15 Pd    0.00099   -0.00974    0.00428
 16 Pd   -0.00375    0.01836   -0.01258
 17 Pd    0.00343   -0.00040    0.01843
 18 Pd    0.01506    0.01471    0.00064
 19 Pd    0.00150    0.01408   -0.03245
 20 Pd    0.03529   -0.01750    0.04135
 21 Pd    0.01363    0.00465    0.02974
 22 Pd   -0.01746   -0.02613    0.01875
 23 Pd    0.05800   -0.01289   -0.01400
 24 Pd   -0.00649    0.01489   -0.00204
 25 Au    0.03882    0.01481    0.00054
 26 Pd   -0.00167   -0.01909   -0.00981
 27 Pd    0.00042   -0.02483   -0.00537
 28 Au   -0.00945   -0.02501    0.03320
 29 Pd   -0.02192   -0.02032   -0.01765
 30 Pd    0.03130   -0.00676    0.02045
 31 Pd    0.00443    0.00037   -0.02392
 32 Pd    0.02775   -0.00294   -0.00358
 33 Au    0.00905    0.00475   -0.04881
 34 Pd   -0.01633    0.00210    0.00048
 35 Au   -0.01731   -0.00051    0.01950
 36 Pd   -0.00289    0.04725   -0.04000
 37 Au    0.03728    0.01149    0.00440
 38 Pd    0.02660    0.01055   -0.05938
 39 Pd   -0.00090    0.05183   -0.01088
 40 Pd    0.04550    0.01243    0.01951
 41 Pd   -0.01795   -0.00863   -0.01752
 42 Pd   -0.04555    0.01957    0.03709
 43 Au   -0.01876    0.01403    0.04963
 44 Pd   -0.01965    0.01874    0.00673
 45 Au   -0.00184   -0.01095    0.01052
 46 Pd   -0.00178    0.02601   -0.00349
 47 Pd    0.00720   -0.00124   -0.00198
 48 Pd   -0.00518   -0.00135   -0.01708
 49 Pd   -0.01173   -0.00070    0.01187
 50 Pd    0.00169    0.01124   -0.01962
 51 Au   -0.01702    0.00178   -0.01058
 52 Pd   -0.05979   -0.00712    0.01551
 53 Pd    0.00365   -0.05462    0.01771
 54 Au    0.05002   -0.02064   -0.01876
 55 Pd   -0.04149   -0.03849    0.04926
 56 Pd    0.01359   -0.03418   -0.07048
 57 Pd   -0.04724    0.02687   -0.02218
 58 Pd   -0.00497    0.02449   -0.01564
 59 Au    0.00066    0.02977    0.06625
 60 Pd   -0.01926    0.01278    0.04668
 61 Pd    0.00542    0.01913    0.00569
 62 Pd   -0.01084   -0.02827    0.00371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706033   -0.002725   10.023047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119349    2.459182    9.955891    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541554    0.008055    9.886135    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981499    2.469210    9.986426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371811    3.277738   12.341468    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969491    0.810042   12.311927    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.567365    3.278089   12.307607    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130554    0.791833   12.326163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545508    1.633458   14.609496    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985840    4.106417   14.686908    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376462    1.646824   14.622944    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.751417    4.100872   14.688714    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195461    4.908844   16.938776    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.781238    2.460897   17.013736    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.936571    2.420617   16.899458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548826    4.929689    9.997679    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.979468    7.347734    9.999610    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.369417    4.910617   10.012447    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785848    7.356821   10.018483    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209621    8.220593   12.295408    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.761226    5.740079   12.326873    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.391231    8.177191   12.332574    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.981306    5.728905   12.349028    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.354148    6.524352   14.669713    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776132    9.020600   14.621578    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.196943    6.556518   14.643473    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639933    9.024522   14.614999    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374989    0.008997   16.926045    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.634102    7.401843   17.076930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541571    0.007506   16.923618    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.770465    7.378789   16.921389    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377629    0.005400   10.009840    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.767855    2.468321    9.984121    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.863023    0.013782    9.866062    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292456    2.461617    9.960159    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.711793    3.255782   12.306557    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283855    0.801142   12.320490    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.182546    3.268911   12.307538    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.777875    0.820263   12.323969    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.207322    1.632376   14.632748    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634333    4.077104   14.657199    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701263    1.619903   14.653694    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.133666    4.099507   14.654839    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.593484    4.921668   17.016878    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134116    2.448861   16.930193    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.694516    4.901238   17.063407    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271718    2.435260   16.942457    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.194902    4.924751    9.967932    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.643198    7.378918    9.974540    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718468    4.919185    9.959118    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103654    7.354653    9.986047    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539450    8.190408   12.301126    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.135131    5.742523   12.321246    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048522    8.207374   12.321174    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.640838    5.761895   12.292997    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.076624    6.565681   14.652418    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470942    9.017766   14.623033    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548247    6.542165   14.632345    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971188    9.006966   14.627491    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.704954   -0.004960   17.070318    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957931    7.387688   16.911964    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860855   -0.020147   16.927910    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.148489    7.400377   16.935267    ( 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 16:32:41  -182.063913  -2.76
iter:   2 16:34:54  -181.935514  -3.11  -2.58
iter:   3 16:37:10  -181.904716c -3.85  -2.85
iter:   4 16:40:02  -181.820952c -4.37  -2.78
iter:   5 16:42:55  -181.816020c -4.89  -3.20
iter:   6 16:45:47  -181.813135c -4.82  -3.32
iter:   7 16:48:39  -181.812404c -5.10  -3.48
iter:   8 16:51:06  -181.812322c -5.58  -3.60
iter:   9 16:53:30  -181.812443c -5.84  -3.67
iter:  10 16:55:56  -181.814277c -5.66  -3.70
iter:  11 16:58:20  -181.811916c -5.80  -3.53
iter:  12 17:00:43  -181.811653c -6.28  -3.92
iter:  13 17:03:09  -181.811604c -6.63  -4.02c
iter:  14 17:05:34  -181.811529c -6.74  -4.06c
iter:  15 17:07:58  -181.811466c -6.56  -4.15c
iter:  16 17:10:24  -181.811478c -6.73  -4.20c
iter:  17 17:12:47  -181.811415c -7.02  -4.14c
iter:  18 17:15:13  -181.811366c -7.31  -4.45c
iter:  19 17:17:39  -181.811379c -7.63c -4.54c

Converged after 19 iterations.

Dipole moment: (-32.119074, -1.184033, 0.018355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -332.867549
Potential:      +60.985163
External:        +0.000000
XC:             +96.284556
Entropy (-ST):   -3.442950
Local:           -4.492074
--------------------------
Free energy:   -183.532854
Extrapolated:  -181.811379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51532    1.39757
  0   470     -0.50841    1.36810
  0   471     -0.49327    1.30092
  0   472     -0.48285    1.25283

  1   469     -0.47339    1.20805
  1   470     -0.45290    1.10825
  1   471     -0.43567    1.02251
  1   472     -0.42643    0.97634


Fermi level: -0.43117

No gap

Forces in eV/Ang:
  0 Pd   -0.00126   -0.00211   -0.01612
  1 Pd   -0.01274    0.01404    0.00624
  2 Au    0.00230   -0.00642   -0.01439
  3 Pd   -0.01010    0.00001   -0.00503
  4 Pd    0.00944   -0.00570    0.00592
  5 Pd    0.02864   -0.01369   -0.01851
  6 Au   -0.02150    0.00545    0.00733
  7 Pd   -0.03372    0.00341   -0.02376
  8 Pd   -0.00102   -0.01982   -0.00760
  9 Pd   -0.01627   -0.01353   -0.00861
 10 Pd   -0.00558   -0.03663   -0.01432
 11 Pd    0.02613   -0.01343    0.00085
 12 Pd    0.02895   -0.00593    0.03348
 13 Au   -0.00564   -0.00536   -0.00817
 14 Pd   -0.00979   -0.01258    0.01200
 15 Pd   -0.00774    0.00561   -0.00003
 16 Pd    0.00423    0.00913    0.00254
 17 Pd    0.01936    0.01870    0.04395
 18 Pd   -0.00448   -0.00130    0.00819
 19 Pd    0.00420   -0.01297    0.00056
 20 Pd    0.01608    0.00014    0.00021
 21 Pd   -0.00425   -0.00569    0.01087
 22 Pd    0.00510    0.02270    0.00113
 23 Pd    0.01175   -0.00266   -0.00716
 24 Pd    0.00713    0.00959   -0.01759
 25 Au   -0.00398    0.01261   -0.01349
 26 Pd    0.01534    0.02127   -0.02644
 27 Pd    0.00554   -0.03977   -0.02097
 28 Au    0.00112   -0.00635    0.00965
 29 Pd   -0.01101    0.00126   -0.01169
 30 Pd    0.01765   -0.00172    0.03235
 31 Pd   -0.00361   -0.00834   -0.03327
 32 Pd    0.02040    0.00732    0.00812
 33 Au    0.01164   -0.00340   -0.01435
 34 Pd    0.00183    0.00003   -0.00672
 35 Au    0.03434   -0.02749    0.01169
 36 Pd    0.00895    0.01884   -0.00143
 37 Au   -0.01922    0.00257    0.00934
 38 Pd   -0.00599    0.02028   -0.03471
 39 Pd   -0.00181    0.02142   -0.01030
 40 Pd    0.02758   -0.00423    0.03259
 41 Pd   -0.00721   -0.00057   -0.02677
 42 Pd   -0.02553   -0.01283    0.00798
 43 Au   -0.01704    0.00857    0.00484
 44 Pd   -0.00684   -0.00533    0.00715
 45 Au   -0.00838   -0.02035    0.00713
 46 Pd    0.00750    0.04213    0.00645
 47 Pd    0.00003    0.00483    0.00993
 48 Pd    0.00363   -0.00819    0.00028
 49 Pd   -0.00312    0.00043    0.01358
 50 Pd    0.00066   -0.00070   -0.01415
 51 Au    0.02124   -0.03087    0.00047
 52 Pd   -0.03249    0.02416    0.00940
 53 Pd   -0.01083   -0.02331    0.00323
 54 Au    0.00700    0.02836   -0.01386
 55 Pd   -0.01133   -0.01085    0.00844
 56 Pd    0.00208   -0.01510   -0.01780
 57 Pd    0.00394    0.03669    0.01302
 58 Pd   -0.02478    0.00829    0.00218
 59 Au   -0.00869    0.01183   -0.00793
 60 Pd   -0.01030    0.00976    0.01217
 61 Pd   -0.00670    0.00762   -0.01433
 62 Pd   -0.01323    0.00218    0.01004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705867   -0.003169   10.022764    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118807    2.460939    9.955015    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541864    0.007946    9.879225    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980192    2.469392    9.984748    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372669    3.277104   12.343532    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971761    0.808339   12.306581    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.564236    3.279440   12.307984    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127747    0.792589   12.320844    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545027    1.631273   14.605157    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982178    4.104914   14.688536    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376945    1.642355   14.620857    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.755239    4.099179   14.691457    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198908    4.908964   16.942733    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.780103    2.459567   17.016235    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.934465    2.417211   16.899778    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548424    4.930513    9.997916    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.979888    7.349010   10.000116    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.371175    4.912194   10.018030    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785928    7.356930   10.019881    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210609    8.220056   12.292905    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.764673    5.739310   12.329149    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.390440    8.175633   12.335207    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.981246    5.730954   12.350865    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.356386    6.523343   14.670312    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.775637    9.021907   14.621127    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.199443    6.559032   14.642318    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641038    9.024710   14.612667    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375688    0.004436   16.922510    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633981    7.400584   17.082129    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539410    0.006553   16.920426    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.772462    7.379012   16.924249    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377613    0.004677   10.005714    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.770153    2.469240    9.984278    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864296    0.013319    9.859587    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292112    2.462168    9.958384    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.715149    3.252784   12.307648    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283207    0.803633   12.317778    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.181719    3.270697   12.308347    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779030    0.822303   12.317060    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205984    1.636246   14.631798    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638720    4.077659   14.660968    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.700084    1.618571   14.651890    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130442    4.099082   14.658500    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.592195    4.923198   17.021053    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133141    2.449037   16.930331    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.694202    4.899474   17.068236    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271915    2.439090   16.943129    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.194713    4.925420    9.968253    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.643362    7.378638    9.972729    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718157    4.918886    9.959530    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103845    7.355106    9.983597    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.541757    8.188383   12.297689    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130647    5.744283   12.322642    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047578    8.203522   12.321456    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.641792    5.763783   12.291170    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073058    6.563222   14.657691    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472127    9.015620   14.618647    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547601    6.545929   14.633456    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.969258    9.008533   14.627865    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.704063   -0.003184   17.075436    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956639    7.390018   16.913425    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860296   -0.018789   16.925481    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.147002    7.399826   16.935928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:21:11  -181.895696  -3.39
iter:   2 17:23:34  -182.239791  -3.45  -2.85
iter:   3 17:25:57  -181.878129c -3.72  -2.50
iter:   4 17:28:24  -181.816775c -4.71  -2.91
iter:   5 17:30:50  -181.816040c -5.33  -3.55
iter:   6 17:33:15  -181.815294c -5.63  -3.63
iter:   7 17:35:39  -181.814948c -5.62  -3.74
iter:   8 17:38:04  -181.814798c -6.10  -3.92
iter:   9 17:40:34  -181.814773c -6.43  -4.02c
iter:  10 17:42:59  -181.814796c -6.36  -4.14c
iter:  11 17:45:23  -181.814810c -6.68  -4.25c
iter:  12 17:47:49  -181.814669c -6.87  -4.09c
iter:  13 17:50:14  -181.814683c -7.28  -4.42c
iter:  14 17:52:37  -181.814614c -7.31  -4.50c
iter:  15 17:54:51  -181.814617c -7.38  -4.64c
iter:  16 17:57:04  -181.814606c -7.62c -4.78c

Converged after 16 iterations.

Dipole moment: (-32.047380, -0.888215, 0.017908) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -333.155980
Potential:      +61.165888
External:        +0.000000
XC:             +96.392906
Entropy (-ST):   -3.441401
Local:           -4.496719
--------------------------
Free energy:   -183.535307
Extrapolated:  -181.814606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51559    1.39648
  0   470     -0.50897    1.36824
  0   471     -0.49410    1.30227
  0   472     -0.48350    1.25337

  1   469     -0.47393    1.20809
  1   470     -0.45339    1.10805
  1   471     -0.43560    1.01951
  1   472     -0.42691    0.97608


Fermi level: -0.43170

No gap

Forces in eV/Ang:
  0 Pd    0.00247   -0.00274   -0.02583
  1 Pd   -0.00764    0.00450    0.00116
  2 Au   -0.00136   -0.00432    0.00089
  3 Pd   -0.00252    0.00588    0.00837
  4 Pd   -0.01612    0.00192    0.00013
  5 Pd    0.01137   -0.00256   -0.00577
  6 Au    0.02076    0.00812    0.00307
  7 Pd   -0.00826   -0.02753   -0.00348
  8 Pd   -0.00085   -0.01168    0.00907
  9 Pd    0.00841   -0.00548   -0.02139
 10 Pd   -0.01001   -0.00940   -0.00323
 11 Pd    0.00085    0.00180   -0.00449
 12 Pd    0.01495   -0.00164    0.01536
 13 Au   -0.00823   -0.00296   -0.01877
 14 Pd   -0.00134   -0.00136   -0.00141
 15 Pd   -0.00377    0.00635    0.00954
 16 Pd    0.00480    0.00156   -0.00466
 17 Pd    0.00781    0.00879    0.03636
 18 Pd   -0.00341    0.00359    0.00602
 19 Pd   -0.01262    0.00720    0.01016
 20 Pd   -0.00797    0.00919   -0.00565
 21 Pd    0.00883    0.01168   -0.00102
 22 Pd    0.00259   -0.00355    0.00195
 23 Pd   -0.00086   -0.00200    0.00396
 24 Pd    0.00972   -0.00349   -0.02426
 25 Au   -0.02224   -0.00501    0.01810
 26 Pd    0.00643    0.01781   -0.02359
 27 Pd    0.00190   -0.02330   -0.01513
 28 Au   -0.00382   -0.00409   -0.00404
 29 Pd   -0.00267   -0.00062   -0.00655
 30 Pd    0.00818    0.00136    0.01626
 31 Pd    0.00000   -0.01036   -0.03199
 32 Pd    0.00741    0.00349    0.00076
 33 Au    0.00463   -0.00074    0.00039
 34 Pd    0.00307    0.00104    0.00558
 35 Au   -0.01534    0.00919    0.00278
 36 Pd   -0.00040   -0.00456    0.01169
 37 Au    0.01705    0.00619    0.00913
 38 Pd   -0.00540   -0.01551   -0.00642
 39 Pd    0.00709   -0.00556   -0.01237
 40 Pd   -0.00110    0.00093   -0.00080
 41 Pd   -0.00399    0.00133   -0.01191
 42 Pd    0.00129   -0.00446   -0.00968
 43 Au   -0.01657    0.00360   -0.00884
 44 Pd   -0.00152   -0.01408    0.00226
 45 Au    0.00370   -0.00408    0.01656
 46 Pd    0.00284    0.01558    0.00840
 47 Pd    0.00633    0.00305    0.00992
 48 Pd    0.00389   -0.00380   -0.00244
 49 Pd   -0.00263    0.00152    0.01853
 50 Pd   -0.00052   -0.00244   -0.00585
 51 Au   -0.00288   -0.00202    0.00480
 52 Pd   -0.00126    0.01626    0.01499
 53 Pd    0.01356    0.01461   -0.00772
 54 Au    0.00226   -0.01208    0.00454
 55 Pd    0.01211    0.00247   -0.01717
 56 Pd   -0.00156   -0.00335   -0.01238
 57 Pd    0.00600    0.00501    0.01465
 58 Pd   -0.01604    0.00572   -0.00454
 59 Au   -0.01243    0.00438   -0.03004
 60 Pd    0.00359    0.00060    0.00214
 61 Pd   -0.00463    0.01130   -0.01289
 62 Pd   -0.01032    0.00146    0.01199

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.457    43.457   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    227.652   227.652   1.0% |
Hamiltonian:                                29.721     0.103   0.0% |
 Atomic:                                     6.043     4.269   0.0% |
  XC Correction:                             1.774     1.774   0.0% |
 Calculate atomic Hamiltonians:             16.947    16.947   0.1% |
 Communicate:                                0.111     0.111   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 6.462     6.462   0.0% |
LCAO initialization:                       252.666     0.484   0.0% |
 LCAO eigensolver:                          11.345     0.003   0.0% |
  Calculate projections:                     0.137     0.137   0.0% |
  DenseAtomicCorrection:                     0.121     0.121   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.196     1.196   0.0% |
  Potential matrix:                          9.798     9.798   0.0% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             238.331   238.331   1.1% |
 Set positions (LCAO WFS):                   2.506     0.571   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.413     1.413   0.0% |
  ST tci:                                    0.424     0.424   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.678     0.678   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               21183.057   559.495   2.6% ||
 Davidson:                               18660.070  3996.766  18.3% |------|
  Apply H:                                1437.715  1413.597   6.5% |--|
   HMM T:                                   24.118    24.118   0.1% |
  Subspace diag:                          2970.547     0.039   0.0% |
   calc_h_matrix:                         1986.608   589.919   2.7% ||
    Apply H:                              1396.689  1372.023   6.3% |--|
     HMM T:                                 24.666    24.666   0.1% |
   diagonalize:                             71.291    71.291   0.3% |
   rotate_psi:                             912.609   912.609   4.2% |-|
  calc. matrices:                         6549.337  3721.933  17.0% |------|
   Apply H:                               2827.404  2779.079  12.7% |----|
    HMM T:                                  48.325    48.325   0.2% |
  diagonalize:                            1888.484  1888.484   8.7% |--|
  rotate_psi:                             1817.220  1817.220   8.3% |--|
 Density:                                 1242.879     0.008   0.0% |
  Atomic density matrices:                   3.289     3.289   0.0% |
  Mix:                                     484.462   484.462   2.2% ||
  Multipole moments:                         0.185     0.185   0.0% |
  Pseudo density:                          754.935   754.928   3.5% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              648.348     2.704   0.0% |
  Atomic:                                   98.161    57.098   0.3% |
   XC Correction:                           41.063    41.063   0.2% |
  Calculate atomic Hamiltonians:           395.033   395.033   1.8% ||
  Communicate:                               1.047     1.047   0.0% |
  Poisson:                                   1.384     1.384   0.0% |
  XC 3D grid:                              150.019   150.019   0.7% |
 Orthonormalize:                            72.266     0.003   0.0% |
  calc_s_matrix:                            11.900    11.900   0.1% |
  inverse-cholesky:                          1.248     1.248   0.0% |
  projections:                              39.966    39.966   0.2% |
  rotate_psi_s:                             19.150    19.150   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      92.615    92.615   0.4% |
-------------------------------------------------------------------
Total:                                             21829.915 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 17:57:39 2023
