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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 12:41:35 2023
Arch:   x86_64
Pid:    73342
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: 254.04 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     Pd               
                 Au     Pd    Au     PPd    Pd     Au       
                                                            
            Pd     Au    PPd    APd    Pd     Au            
       Pd     Pd    AAu    AAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    APd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Au     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 Pd    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 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     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 Pd     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 Pd     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 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    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 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Au     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 Pd     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 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     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 12:48:02  -234.718390
iter:   2 12:50:12  -222.404874  -1.30  -1.20
iter:   3 12:52:27  -235.206569  -1.41  -1.26
iter:   4 12:54:31  -204.740901  -1.24  -1.23
iter:   5 12:56:28  -196.713011  -0.68  -1.38
iter:   6 12:58:26  -189.415979  -1.84  -1.72
iter:   7 13:00:14  -185.173288  -2.23  -1.78
iter:   8 13:02:00  -182.365880  -2.09  -1.84
iter:   9 13:03:45  -184.023963  -2.30  -1.96
iter:  10 13:05:30  -181.685791  -2.34  -1.98
iter:  11 13:07:15  -181.429497  -3.22  -2.11
iter:  12 13:08:59  -181.332087c -3.17  -2.15
iter:  13 13:10:44  -181.172822c -3.04  -2.23
iter:  14 13:12:28  -181.100904c -3.17  -2.33
iter:  15 13:14:13  -181.247209c -3.44  -2.49
iter:  16 13:15:57  -180.979487c -3.58  -2.47
iter:  17 13:17:41  -180.957601c -3.63  -2.69
iter:  18 13:19:25  -180.929874c -4.02  -2.88
iter:  19 13:21:10  -180.926763c -4.52  -3.02
iter:  20 13:22:54  -180.921007c -4.61  -3.13
iter:  21 13:24:39  -180.925548c -4.81  -3.18
iter:  22 13:26:24  -180.919938c -5.15  -3.23
iter:  23 13:28:09  -180.919214c -5.23  -3.27
iter:  24 13:29:55  -180.918548c -5.46  -3.39
iter:  25 13:31:40  -180.920950c -5.53  -3.47
iter:  26 13:33:25  -180.919030c -5.88  -3.55
iter:  27 13:35:10  -180.920919c -5.99  -3.62
iter:  28 13:36:55  -180.919349c -6.20  -3.65
iter:  29 13:38:40  -180.920041c -6.42  -3.71
iter:  30 13:40:25  -180.919899c -6.31  -3.79
iter:  31 13:42:10  -180.920766c -6.19  -3.89
iter:  32 13:43:48  -180.919767c -6.55  -3.94
iter:  33 13:45:25  -180.920393c -6.71  -4.03c
iter:  34 13:47:02  -180.919738c -6.74  -4.09c
iter:  35 13:48:38  -180.920158c -6.98  -4.10c
iter:  36 13:50:24  -180.919908c -7.25  -4.23c
iter:  37 13:52:25  -180.919926c -7.47c -4.31c

Converged after 37 iterations.

Dipole moment: (-30.230652, 1.254728, 0.066801) |e|*Ang

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

Kinetic:       -304.821697
Potential:      +38.059297
External:        +0.000000
XC:             +92.037275
Entropy (-ST):   -3.503362
Local:           -4.443120
--------------------------
Free energy:   -182.671607
Extrapolated:  -180.919926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49618    1.44319
  0   470     -0.48604    1.40158
  0   471     -0.47276    1.34444
  0   472     -0.45500    1.26390

  1   469     -0.44686    1.22567
  1   470     -0.42236    1.10672
  1   471     -0.41521    1.07125
  1   472     -0.40601    1.02536


Fermi level: -0.40094

No gap

Forces in eV/Ang:
  0 Pd   -0.01109    0.03997    0.10709
  1 Pd    0.05279   -0.13454    0.08090
  2 Pd   -0.14277   -0.00909    0.10200
  3 Pd   -0.07440    0.13591    0.07048
  4 Pd   -0.00563    0.12258   -0.08031
  5 Pd   -0.31961    0.04137    0.16472
  6 Pd    0.00946   -0.11502   -0.31742
  7 Pd    0.01928   -0.02405    0.05833
  8 Pd    0.09766   -0.19494   -0.38518
  9 Au    0.39438   -0.04953    0.34233
 10 Pd   -0.06107    0.27655   -0.04555
 11 Pd    0.09799   -0.03445    0.14422
 12 Pd   -0.07050   -0.02654   -0.22418
 13 Pd    0.15465    0.08638   -0.21750
 14 Pd    0.09765    0.09708   -0.05015
 15 Pd    0.13714   -0.02988    0.09482
 16 Pd    0.01399    0.01629    0.12240
 17 Pd    0.01257   -0.01635    0.12391
 18 Pd    0.02691   -0.00777    0.12881
 19 Pd   -0.01648    0.01927    0.04342
 20 Pd    0.09163   -0.04262   -0.07839
 21 Pd    0.07059    0.07925   -0.33077
 22 Pd   -0.04994    0.03045   -0.26676
 23 Au    0.23693   -0.29140    0.37287
 24 Pd    0.14121    0.02659   -0.24473
 25 Pd   -0.08450   -0.04201   -0.04994
 26 Pd   -0.30276    0.01398   -0.37103
 27 Au    0.08142    0.10904    0.61499
 28 Pd   -0.18840   -0.08711    0.08835
 29 Au   -0.09917   -0.16684    0.46717
 30 Pd    0.05670   -0.02984   -0.11782
 31 Au   -0.11552   -0.07133   -0.60041
 32 Pd    0.09346    0.22099   -0.06046
 33 Pd    0.23269   -0.03347   -0.05162
 34 Pd   -0.06710   -0.10907    0.04740
 35 Pd   -0.08416   -0.20138    0.06233
 36 Pd    0.19875    0.08520   -0.11136
 37 Pd    0.08124    0.13462    0.00955
 38 Au    0.14547    0.23281   -0.00858
 39 Pd    0.07730    0.37503    0.08423
 40 Pd   -0.41955   -0.19201   -0.22997
 41 Pd   -0.13728   -0.09010   -0.24726
 42 Au    0.06780   -0.11658   -0.43344
 43 Pd    0.12520    0.17936    0.08336
 44 Au   -0.01585   -0.14733    0.66008
 45 Au   -0.21969    0.09020    0.82528
 46 Pd   -0.23896   -0.08235   -0.03837
 47 Pd   -0.13708   -0.02353    0.07859
 48 Pd   -0.14728   -0.00200    0.04524
 49 Au   -0.00568    0.00066   -0.42407
 50 Pd    0.11054   -0.00583    0.04161
 51 Pd    0.11469   -0.23507   -0.29623
 52 Pd    0.17970    0.10319   -0.14542
 53 Pd   -0.17454   -0.20867   -0.10463
 54 Pd   -0.21493    0.02407    0.04603
 55 Au   -0.24656    0.14335   -0.22094
 56 Au    0.03860   -0.01485   -0.01387
 57 Pd    0.09308   -0.03442   -0.02424
 58 Au    0.15041    0.17584    0.02960
 59 Pd   -0.10667   -0.05520    0.06165
 60 Pd   -0.10320    0.00878    0.04347
 61 Pd    0.11205    0.11398    0.17205
 62 Pd    0.23539   -0.05599    0.23879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701163    0.003997   10.010709    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126316    2.443918   10.008090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525523   -0.000909   10.010200    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951125    2.470963   10.007048    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376766    3.288754   12.308802    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.926604    0.823261   12.333305    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540747    3.264994   12.285090    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122964    0.816719   12.322665    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549567    1.618754   14.595147    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.998003    4.090668   14.667898    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371223    1.665903   14.629110    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805893    4.092175   14.648087    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207808    4.912090   16.928080    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811559    2.466010   16.928748    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.968330    2.467080   16.945483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.553515    4.911756   10.009482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959964    7.373745   10.012240    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378587    4.913109   10.012391    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.798785    7.371339   10.012881    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213210    8.193167   12.321175    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.805257    5.729606   12.308994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384389    8.199165   12.283756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953571    5.736913   12.290157    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.401022    6.523853   14.670952    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810215    9.013023   14.609193    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.206408    6.548791   14.628671    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.603347    9.011762   14.596562    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.385472    0.010904   17.011997    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.614783    7.363405   16.959333    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.529884   -0.016684   16.997215    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801764    7.369132   16.938716    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.365778   -0.007133    9.939959    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805439    2.479471    9.993954    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.888012   -0.003347    9.994838    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276797    2.446465   10.004740    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693856    3.256358   12.323065    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.303383    0.827644   12.305696    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.222982    3.289958   12.317788    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.810641    0.842405   12.315975    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222588    1.675751   14.642088    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.591667    4.076419   14.610668    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.688543    1.629238   14.608939    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.127816    4.083962   14.590321    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.552321    4.932680   16.958834    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.119451    2.442639   17.016506    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.680303    4.923764   17.033026    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.259611    2.449137   16.946661    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201150    4.912391   10.007859    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.618895    7.371916   10.004524    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.701703    4.914810    9.957593    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132090    7.371533   10.004161    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.551270    8.167733   12.287210    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.139006    5.744187   12.302290    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.034933    8.170373   12.306370    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.612130    5.736275   12.321435    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.027731    6.567327   14.611571    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.475012    9.008879   14.632279    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549109    6.549550   14.631241    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973606    9.027949   14.636625    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.691605   -0.005520   16.956662    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948245    7.372994   16.954845    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.875948    0.011398   16.967703    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.144575    7.366517   16.974377    ( 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 13:56:30  -194.648156  -1.44
iter:   2 14:00:13  -228.625925  -1.21  -1.76
iter:   3 14:02:59  -185.139765  -1.85  -1.51
iter:   4 14:05:39  -181.959465  -2.40  -2.10
iter:   5 14:08:10  -181.539779  -2.98  -2.38
iter:   6 14:10:42  -181.517802c -3.05  -2.50
iter:   7 14:13:26  -181.421825c -3.58  -2.51
iter:   8 14:16:00  -181.333818c -3.62  -2.58
iter:   9 14:18:45  -181.268993c -3.84  -2.73
iter:  10 14:21:51  -181.268522c -4.21  -2.95
iter:  11 14:24:14  -181.262593c -4.80  -3.03
iter:  12 14:26:32  -181.260585c -4.93  -3.10
iter:  13 14:28:52  -181.256611c -4.54  -3.16
iter:  14 14:31:42  -181.268228c -5.00  -3.23
iter:  15 14:34:26  -181.254644c -5.00  -3.19
iter:  16 14:37:13  -181.254736c -5.59  -3.37
iter:  17 14:39:26  -181.254085c -5.65  -3.48
iter:  18 14:41:39  -181.253488c -5.71  -3.52
iter:  19 14:43:51  -181.252975c -5.79  -3.63
iter:  20 14:46:00  -181.255946c -5.74  -3.66
iter:  21 14:47:58  -181.252747c -5.96  -3.63
iter:  22 14:50:05  -181.253676c -6.11  -3.79
iter:  23 14:52:12  -181.253135c -6.19  -3.91
iter:  24 14:54:19  -181.253231c -6.52  -4.00c
iter:  25 14:56:26  -181.253159c -6.79  -4.06c
iter:  26 14:58:33  -181.253663c -6.92  -4.12c
iter:  27 15:00:40  -181.252826c -6.86  -4.08c
iter:  28 15:02:47  -181.253404c -6.89  -4.10c
iter:  29 15:04:54  -181.253193c -7.14  -4.28c
iter:  30 15:06:45  -181.253300c -7.42c -4.37c

Converged after 30 iterations.

Dipole moment: (-25.607914, 2.648271, 0.051259) |e|*Ang

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

Kinetic:       -319.007327
Potential:      +49.940851
External:        +0.000000
XC:             +93.992505
Entropy (-ST):   -3.514254
Local:           -4.422202
--------------------------
Free energy:   -183.010427
Extrapolated:  -181.253300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50380    1.44290
  0   470     -0.49133    1.39140
  0   471     -0.47817    1.33432
  0   472     -0.46595    1.27899

  1   469     -0.45549    1.23007
  1   470     -0.43385    1.12538
  1   471     -0.42446    1.07894
  1   472     -0.41848    1.04918


Fermi level: -0.40864

No gap

Forces in eV/Ang:
  0 Pd    0.02401    0.04101   -0.00635
  1 Pd   -0.03529   -0.06274    0.02534
  2 Pd   -0.07145   -0.00534    0.07144
  3 Pd    0.02439    0.00044    0.01443
  4 Pd   -0.00807    0.07859   -0.00707
  5 Pd    0.08311   -0.02433   -0.13598
  6 Pd    0.05468    0.02539   -0.07659
  7 Pd   -0.03068   -0.02683   -0.00884
  8 Pd   -0.06594    0.02283    0.08406
  9 Au    0.02096    0.05067    0.09282
 10 Pd    0.04628   -0.07214    0.00766
 11 Pd    0.02398    0.00583    0.00118
 12 Pd   -0.03917   -0.00471   -0.12280
 13 Pd    0.03595    0.03241   -0.08789
 14 Pd   -0.02317   -0.02925   -0.01536
 15 Pd    0.03610   -0.01686   -0.02927
 16 Pd    0.05814   -0.00158   -0.05209
 17 Pd    0.01925    0.01566    0.02547
 18 Pd    0.01660   -0.01455    0.04202
 19 Pd   -0.06084   -0.03872   -0.04765
 20 Pd   -0.04711    0.01202    0.05243
 21 Pd    0.02430   -0.05502    0.01275
 22 Pd    0.09229   -0.02994    0.08602
 23 Au    0.01401   -0.02344    0.06788
 24 Pd   -0.01391   -0.01603   -0.05116
 25 Pd   -0.03937   -0.01988   -0.03618
 26 Pd   -0.01615    0.07064    0.05528
 27 Au    0.00928   -0.01005    0.21181
 28 Pd   -0.02557    0.01644   -0.01490
 29 Au    0.01006   -0.02746    0.19112
 30 Pd    0.00870    0.01575   -0.03934
 31 Au   -0.00907    0.04767   -0.20293
 32 Pd    0.02956    0.05212   -0.03384
 33 Pd    0.05600    0.01116   -0.02531
 34 Pd   -0.01930   -0.01224    0.00337
 35 Pd   -0.03427    0.04238   -0.12186
 36 Pd    0.00269   -0.02391   -0.02937
 37 Pd   -0.00980    0.05707   -0.06377
 38 Au   -0.03785   -0.03641   -0.10948
 39 Pd   -0.03083   -0.00501   -0.03795
 40 Pd    0.06610    0.05550    0.01783
 41 Pd    0.08288    0.04589    0.07152
 42 Au   -0.05318   -0.04427    0.14072
 43 Pd   -0.06997    0.01592   -0.02562
 44 Au   -0.02743    0.04566    0.17060
 45 Au    0.00144   -0.03029    0.21514
 46 Pd   -0.01063    0.00224   -0.01905
 47 Pd   -0.02897   -0.00941    0.01003
 48 Pd   -0.09135   -0.03349    0.01611
 49 Au   -0.01957   -0.03355   -0.16884
 50 Pd    0.01897    0.00756   -0.03261
 51 Pd    0.03832    0.03831   -0.01050
 52 Pd   -0.02223   -0.03048   -0.11652
 53 Pd   -0.00683    0.09682   -0.18810
 54 Pd   -0.01791   -0.06398   -0.09898
 55 Au   -0.02702   -0.16063    0.16108
 56 Au   -0.02871    0.10399    0.04268
 57 Pd    0.07251   -0.03297   -0.03121
 58 Au    0.03852   -0.05385   -0.09554
 59 Pd   -0.01870   -0.03200    0.01090
 60 Pd   -0.04651    0.05068    0.02005
 61 Pd    0.01744    0.03822    0.06634
 62 Pd    0.03864   -0.01343    0.06233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703681    0.009041   10.011353    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123073    2.435278   10.011913    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515815   -0.001615   10.019394    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952889    2.472723   10.009533    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375801    3.298998   12.307008    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931782    0.821087   12.320323    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546920    3.266357   12.272614    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119810    0.813446   12.322420    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543495    1.618828   14.599605    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.005289    4.095654   14.682484    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375578    1.661397   14.629385    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809782    4.092387   14.650033    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202584    4.911234   16.911661    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817486    2.470685   16.916279    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.966993    2.465064   16.943151    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559238    4.909513   10.007435    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.966578    7.373775   10.008014    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380876    4.914637   10.016771    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800962    7.369631   10.019156    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206267    8.189122   12.316446    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801195    5.730400   12.313812    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.387968    8.194071   12.281004    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963161    5.733982   12.296322    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.405556    6.517589   14.683162    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810452    9.011583   14.600447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.200985    6.546061   14.624036    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.597747    9.019760   14.598011    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.387524    0.011164   17.043191    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.609581    7.364128   16.958796    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.529749   -0.021825   17.024257    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803441    7.370500   16.932877    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.363319   -0.002754    9.909932    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809889    2.488025    9.989446    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.897142   -0.002533    9.991386    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.273815    2.443736   10.005710    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689003    3.258516   12.310358    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.306183    0.826069   12.301042    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.222920    3.297972   12.310847    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.808281    0.841305   12.303745    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220148    1.679917   14.638947    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.593703    4.080146   14.609748    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695992    1.633185   14.613744    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.122782    4.077593   14.600445    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.546150    4.936702   16.957047    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.116215    2.445840   17.043704    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.677697    4.921546   17.067235    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.255426    2.448348   16.944069    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.196216    4.911052   10.009959    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.606926    7.368182   10.006877    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.699465    4.911104    9.933561    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.135582    7.372297   10.001075    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.556957    8.169015   12.282319    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.138807    5.742111   12.287558    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.031980    8.178466   12.284227    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.607441    5.729494   12.311056    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.021636    6.551347   14.626625    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.472319    9.020206   14.636830    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.558309    6.545467   14.627480    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.979764    9.024200   14.626419    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.688192   -0.009757   16.958645    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.941796    7.378715   16.957611    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.879290    0.017064   16.977214    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.151817    7.364326   16.984284    ( 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 15:09:22  -183.301503  -2.31
iter:   2 15:11:09  -190.963577  -2.04  -2.18
iter:   3 15:12:56  -182.090486  -2.49  -1.86
iter:   4 15:14:35  -181.383719  -3.33  -2.44
iter:   5 15:16:12  -181.342016  -3.84  -2.87
iter:   6 15:17:49  -181.324902c -4.27  -2.97
iter:   7 15:19:26  -181.315503c -4.67  -3.10
iter:   8 15:21:10  -181.312460c -4.55  -3.22
iter:   9 15:23:12  -181.311590c -4.94  -3.36
iter:  10 15:25:14  -181.309559c -5.47  -3.44
iter:  11 15:27:14  -181.311774c -5.71  -3.48
iter:  12 15:29:14  -181.309625c -5.91  -3.51
iter:  13 15:31:14  -181.308175c -5.43  -3.63
iter:  14 15:33:15  -181.308919c -6.00  -3.74
iter:  15 15:35:15  -181.308471c -6.37  -3.85
iter:  16 15:37:15  -181.308170c -6.48  -3.90
iter:  17 15:39:12  -181.309382c -6.24  -3.87
iter:  18 15:41:13  -181.308277c -6.37  -3.97
iter:  19 15:43:27  -181.308147c -6.79  -4.15c
iter:  20 15:45:43  -181.308436c -6.96  -4.26c
iter:  21 15:47:57  -181.308290c -7.32  -4.40c
iter:  22 15:50:10  -181.308241c -7.44c -4.44c

Converged after 22 iterations.

Dipole moment: (-25.139486, 2.437678, 0.042737) |e|*Ang

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

Kinetic:       -322.509890
Potential:      +52.748388
External:        +0.000000
XC:             +94.703551
Entropy (-ST):   -3.513937
Local:           -4.493321
--------------------------
Free energy:   -183.065210
Extrapolated:  -181.308241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50999    1.44687
  0   470     -0.49828    1.39883
  0   471     -0.48210    1.32869
  0   472     -0.47155    1.28086

  1   469     -0.45978    1.22577
  1   470     -0.43820    1.12127
  1   471     -0.43070    1.08413
  1   472     -0.42470    1.05427


Fermi level: -0.41383

No gap

Forces in eV/Ang:
  0 Pd    0.00929    0.00295   -0.04606
  1 Pd   -0.02137   -0.01326   -0.01944
  2 Pd   -0.01392   -0.00836   -0.00111
  3 Pd    0.03620   -0.02313   -0.03792
  4 Pd    0.01219   -0.01487    0.04962
  5 Pd    0.07484   -0.00681   -0.06483
  6 Pd    0.00757    0.02615    0.08273
  7 Pd   -0.00461    0.01899    0.04179
  8 Pd   -0.01810    0.04125    0.09386
  9 Au   -0.04591   -0.03911    0.02325
 10 Pd   -0.01502   -0.06472   -0.00872
 11 Pd   -0.00715   -0.01868   -0.06662
 12 Pd   -0.00594    0.02085   -0.02782
 13 Pd   -0.01943    0.00050   -0.00746
 14 Pd   -0.03581   -0.05105    0.00615
 15 Pd    0.00863    0.00074   -0.05241
 16 Pd    0.04464   -0.00815   -0.04866
 17 Pd    0.00933    0.02372   -0.02495
 18 Pd   -0.00884   -0.01538   -0.02549
 19 Pd    0.01215   -0.02973    0.01690
 20 Pd   -0.03350    0.01186    0.05802
 21 Pd   -0.00939   -0.05920    0.04151
 22 Pd    0.03114    0.00408    0.08896
 23 Au   -0.02449    0.03654    0.03831
 24 Pd    0.00112    0.00326    0.03909
 25 Pd    0.03665    0.03209   -0.05576
 26 Pd    0.05491    0.00989    0.07120
 27 Au    0.01151   -0.01778    0.11310
 28 Pd    0.01562    0.00773   -0.00766
 29 Au   -0.00873    0.02534    0.09220
 30 Pd   -0.00449    0.02477    0.01502
 31 Au    0.01115    0.03047   -0.15112
 32 Pd   -0.00233   -0.00719   -0.04160
 33 Pd   -0.00342    0.00432   -0.04389
 34 Pd   -0.01286    0.00618   -0.04241
 35 Pd    0.02188    0.06236   -0.04319
 36 Pd   -0.02847   -0.00077    0.03622
 37 Pd   -0.03659   -0.02010   -0.00915
 38 Au   -0.03107   -0.01669   -0.09164
 39 Pd    0.02636   -0.06988   -0.09804
 40 Pd    0.11014    0.01925    0.02158
 41 Pd    0.03473    0.03076    0.07708
 42 Au   -0.00582   -0.00131    0.06738
 43 Pd   -0.06880   -0.01182    0.00323
 44 Au   -0.01031    0.00765    0.11046
 45 Au   -0.00973   -0.01417    0.14286
 46 Pd    0.03695    0.01789   -0.00218
 47 Pd   -0.00611    0.00403   -0.04593
 48 Pd   -0.03011   -0.01365   -0.03178
 49 Au   -0.00004   -0.00953   -0.12558
 50 Pd   -0.00293    0.01362   -0.05148
 51 Pd   -0.01411    0.02671    0.03571
 52 Pd   -0.06000   -0.02785    0.00215
 53 Pd    0.01596    0.02641   -0.00567
 54 Pd    0.06947    0.00490   -0.04313
 55 Au    0.06371    0.01105    0.02210
 56 Au   -0.05443   -0.04814    0.03484
 57 Pd   -0.05482    0.01602   -0.04380
 58 Au   -0.02276   -0.01542   -0.02751
 59 Pd    0.01123   -0.01062   -0.00992
 60 Pd   -0.01880    0.04787    0.01594
 61 Pd   -0.00007    0.00685    0.01193
 62 Pd   -0.02256    0.01470   -0.00097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706203    0.012243   10.005693    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118724    2.428120   10.011529    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.507976   -0.003252   10.024488    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958526    2.471173   10.005710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377069    3.302743   12.312815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943008    0.819315   12.305612    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551137    3.270036   12.276313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117719    0.814441   12.328833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538551    1.623511   14.612792    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.004971    4.092032   14.695516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375089    1.651675   14.627920    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811350    4.089511   14.642269    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198637    4.913674   16.897901    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818666    2.473679   16.907491    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961789    2.457290   16.942545    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.564299    4.908304    9.999432    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976470    7.372714    9.999683    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.383459    4.918745   10.016161    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800932    7.366482   10.019435    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.204507    8.182916   12.316900    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794944    5.732223   12.324119    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388861    8.183461   12.283364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.972086    5.733351   12.310479    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.405895    6.517773   14.697445    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811741    9.011540   14.600114    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203076    6.549114   14.613234    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.600867    9.025248   14.606501    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390801    0.009468   17.079500    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.607960    7.364994   16.958040    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.527698   -0.021838   17.054408    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804014    7.374588   16.931358    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.362916    0.003356    9.868735    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.812406    2.492762    9.980704    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.902799   -0.001738    9.982892    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269986    2.442518   10.000319    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689213    3.267270   12.298219    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304812    0.825788   12.303256    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218113    3.299938   12.306156    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.803608    0.839980   12.284245    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223354    1.674417   14.623649    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.607836    4.083431   14.610812    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703767    1.638990   14.625631    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.119933    4.073432   14.612204    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533932    4.938233   16.957234    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.112998    2.447486   17.077981    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.673421    4.919023   17.110887    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257067    2.449991   16.942200    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.191914    4.910815   10.004832    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.595571    7.364331   10.003707    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.698316    4.907888    9.900313    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.137663    7.374625    9.992316    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.558511    8.171879   12.283023    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131208    5.737747   12.279577    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.031616    8.184831   12.271741    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.613766    5.727042   12.299957    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.026199    6.546114   14.635700    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.463301    9.018634   14.644073    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555481    6.545553   14.619042    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.980539    9.021349   14.617576    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.687393   -0.013793   16.958609    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.935131    7.388605   16.961617    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.881726    0.021671   16.984874    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.153761    7.364998   16.990726    ( 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 15:53:25  -182.284828  -2.42
iter:   2 15:55:35  -185.604675  -2.37  -2.32
iter:   3 15:57:46  -181.991702  -2.71  -2.02
iter:   4 15:59:58  -181.381904  -3.64  -2.47
iter:   5 16:02:10  -181.364788  -4.28  -2.98
iter:   6 16:04:22  -181.358900c -4.36  -3.06
iter:   7 16:06:34  -181.351170c -4.83  -3.14
iter:   8 16:08:45  -181.348895c -4.77  -3.28
iter:   9 16:10:57  -181.347641c -5.28  -3.43
iter:  10 16:13:08  -181.346848c -5.50  -3.51
iter:  11 16:15:20  -181.353393c -5.43  -3.51
iter:  12 16:17:31  -181.346407c -5.65  -3.42
iter:  13 16:19:42  -181.345759c -5.75  -3.74
iter:  14 16:21:54  -181.346146c -6.24  -3.80
iter:  15 16:24:07  -181.345704c -6.51  -3.92
iter:  16 16:26:11  -181.345507c -6.55  -3.95
iter:  17 16:27:58  -181.347210c -6.18  -3.99
iter:  18 16:29:50  -181.345338c -6.45  -3.88
iter:  19 16:31:42  -181.345431c -6.98  -4.19c
iter:  20 16:33:45  -181.345621c -7.03  -4.31c
iter:  21 16:36:02  -181.345525c -7.37  -4.43c
iter:  22 16:38:18  -181.345554c -7.40  -4.49c
iter:  23 16:40:35  -181.345776c -7.53c -4.55c

Converged after 23 iterations.

Dipole moment: (-26.433620, 1.993972, 0.041292) |e|*Ang

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

Kinetic:       -328.646654
Potential:      +57.798329
External:        +0.000000
XC:             +95.760074
Entropy (-ST):   -3.504237
Local:           -4.505406
--------------------------
Free energy:   -183.097895
Extrapolated:  -181.345776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51552    1.45032
  0   470     -0.50584    1.41092
  0   471     -0.48590    1.32481
  0   472     -0.47449    1.27288

  1   469     -0.46253    1.21666
  1   470     -0.44093    1.11166
  1   471     -0.43523    1.08345
  1   472     -0.42977    1.05628


Fermi level: -0.41850

No gap

Forces in eV/Ang:
  0 Pd   -0.01728   -0.02748    0.00218
  1 Pd    0.01484    0.03182   -0.00967
  2 Pd    0.03019   -0.01414   -0.01634
  3 Pd    0.01412    0.00247   -0.02255
  4 Pd   -0.00130   -0.04905    0.00617
  5 Pd   -0.01243   -0.00241    0.01261
  6 Pd   -0.00193    0.00337    0.06415
  7 Pd    0.01810    0.02191    0.04389
  8 Pd    0.02426   -0.01723    0.04252
  9 Au   -0.02933   -0.01630   -0.00778
 10 Pd   -0.01525   -0.03850   -0.00338
 11 Pd    0.00709   -0.02314   -0.05528
 12 Pd    0.01874    0.02774   -0.01369
 13 Pd   -0.02249   -0.03283   -0.02215
 14 Pd   -0.02842   -0.05636    0.03491
 15 Pd   -0.00190    0.00723    0.00306
 16 Pd   -0.00058   -0.00647    0.00719
 17 Pd   -0.00588    0.00453    0.00464
 18 Pd   -0.01988   -0.01027   -0.02501
 19 Pd    0.04575    0.02283    0.02463
 20 Pd    0.02851   -0.01009   -0.01329
 21 Pd   -0.01140    0.01034    0.00633
 22 Pd   -0.05674    0.00611   -0.00319
 23 Au   -0.04171    0.00376    0.02917
 24 Pd    0.02316    0.02361    0.06737
 25 Pd    0.06573    0.01740   -0.02069
 26 Pd    0.02212    0.00182    0.04791
 27 Au    0.00345   -0.00786    0.02556
 28 Pd    0.02688    0.00837   -0.00225
 29 Au   -0.00042    0.02517    0.01560
 30 Pd    0.01039    0.02883    0.02702
 31 Au    0.01172   -0.02427   -0.07445
 32 Pd   -0.02191   -0.01890   -0.04397
 33 Pd   -0.02055   -0.01405   -0.04211
 34 Pd   -0.00596    0.01377   -0.03420
 35 Pd    0.02701    0.01755    0.00841
 36 Pd    0.01017    0.01938   -0.00550
 37 Pd    0.00132   -0.01602   -0.00669
 38 Au   -0.01559   -0.03667   -0.03927
 39 Pd    0.01969   -0.04518   -0.04240
 40 Pd    0.03379   -0.00334   -0.00080
 41 Pd   -0.01064   -0.00685    0.02900
 42 Au    0.00825    0.03442    0.03296
 43 Pd   -0.04978   -0.00788    0.01247
 44 Au   -0.00479   -0.00862    0.06563
 45 Au   -0.01294    0.02063    0.04353
 46 Pd    0.02264    0.01207   -0.01466
 47 Pd    0.00705    0.00578   -0.02791
 48 Pd    0.03402    0.01620   -0.05004
 49 Au    0.01342    0.01288   -0.05999
 50 Pd   -0.00865    0.00881   -0.03364
 51 Pd   -0.04415   -0.01119   -0.02376
 52 Pd   -0.01655   -0.00192   -0.00799
 53 Pd    0.01978   -0.00368    0.02540
 54 Pd    0.05462    0.01669   -0.01869
 55 Au    0.03533    0.03106   -0.02210
 56 Au   -0.00882   -0.01922    0.00710
 57 Pd   -0.05595    0.00460    0.00424
 58 Au   -0.04090    0.01770    0.04266
 59 Pd    0.01841    0.01588   -0.01497
 60 Pd   -0.02134    0.02403   -0.01350
 61 Pd   -0.01526    0.00371   -0.05073
 62 Pd   -0.04877    0.01223   -0.00855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705060    0.010514   10.004888    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118940    2.428626   10.011108    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.507833   -0.005727   10.025766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962164    2.471618   10.002419    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376930    3.299532   12.314499    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945147    0.818035   12.300708    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553401    3.271664   12.282674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118907    0.816810   12.336192    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539195    1.622227   14.622668    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.002789    4.090271   14.701135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374013    1.643109   14.627198    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.813668    4.085766   14.633501    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198962    4.917780   16.888732    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817393    2.471083   16.899299    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.956412    2.447357   16.946563    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.566649    4.908441    9.997530    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.980308    7.371603    9.997714    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.383826    4.920676   10.017781    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.798776    7.363938   10.017704    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208564    8.183595   12.319150    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796385    5.731460   12.325856    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388429    8.181184   12.284036    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968817    5.733294   12.314792    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.401464    6.516709   14.707771    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.815253    9.014379   14.606964    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211105    6.551470   14.606799    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.603133    9.028775   14.615286    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.392537    0.008087   17.099157    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.609915    7.366509   16.957431    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.527140   -0.019737   17.070253    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805989    7.379781   16.933196    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.363786    0.002542    9.841621    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.811132    2.493454    9.971595    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.903621   -0.003265    9.974363    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.267547    2.443414    9.994700    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.691694    3.272170   12.293388    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.306615    0.827965   12.301809    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217200    3.300255   12.302416    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.799839    0.834420   12.271384    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.226137    1.668113   14.613637    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.616114    4.084659   14.610694    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705964    1.640369   14.633470    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.119132    4.075548   14.621904    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522834    4.938541   16.958522    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.110794    2.447494   17.101617    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.670019    4.920701   17.135423    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.259436    2.451797   16.939118    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.190636    4.911206   10.000419    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.594580    7.364715    9.996785    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.699312    4.907970    9.878497    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.137852    7.376543    9.984978    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.554310    8.171315   12.278681    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127204    5.735980   12.272920    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.033464    8.187820   12.266724    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621416    5.727031   12.292265    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.030465    6.545087   14.638570    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.459384    9.018559   14.647833    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549585    6.545153   14.616759    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.976727    9.022170   14.618787    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.688841   -0.013625   16.957073    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.929071    7.395565   16.961390    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.881057    0.024668   16.982130    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.149422    7.366250   16.993557    ( 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 16:43:57  -181.844408  -2.77
iter:   2 16:46:00  -184.369176  -2.66  -2.46
iter:   3 16:48:01  -181.514756  -2.98  -2.12
iter:   4 16:50:01  -181.382143  -3.82  -2.76
iter:   5 16:52:01  -181.367237c -4.42  -3.10
iter:   6 16:54:02  -181.361930c -4.86  -3.24
iter:   7 16:56:03  -181.363662c -4.85  -3.35
iter:   8 16:57:55  -181.359505c -5.25  -3.44
iter:   9 16:59:41  -181.359112c -5.91  -3.60
iter:  10 17:01:27  -181.360250c -5.89  -3.67
iter:  11 17:03:15  -181.358674c -5.65  -3.72
iter:  12 17:05:01  -181.359005c -6.29  -3.88
iter:  13 17:06:48  -181.359184c -6.63  -4.01c
iter:  14 17:08:35  -181.358344c -6.64  -4.05c
iter:  15 17:10:22  -181.358632c -6.68  -4.03c
iter:  16 17:12:08  -181.358681c -6.92  -4.23c
iter:  17 17:14:13  -181.358500c -7.20  -4.31c
iter:  18 17:16:25  -181.358667c -7.21  -4.39c
iter:  19 17:18:37  -181.358681c -7.40c -4.39c

Converged after 19 iterations.

Dipole moment: (-27.253048, 2.207267, 0.040330) |e|*Ang

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

Kinetic:       -332.787828
Potential:      +61.265206
External:        +0.000000
XC:             +96.425775
Entropy (-ST):   -3.499631
Local:           -4.512018
--------------------------
Free energy:   -183.108497
Extrapolated:  -181.358681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51899    1.45300
  0   470     -0.50999    1.41653
  0   471     -0.48815    1.32235
  0   472     -0.47629    1.26825

  1   469     -0.46432    1.21186
  1   470     -0.44322    1.10918
  1   471     -0.43712    1.07895
  1   472     -0.43259    1.05643


Fermi level: -0.42129

No gap

Forces in eV/Ang:
  0 Pd   -0.00274   -0.01329    0.02357
  1 Pd    0.02775    0.02564    0.01355
  2 Pd    0.02900   -0.00024   -0.00458
  3 Pd   -0.01015    0.00002    0.00271
  4 Pd   -0.00547   -0.04677   -0.00654
  5 Pd   -0.03244   -0.00597    0.02220
  6 Pd   -0.01418   -0.01498    0.04294
  7 Pd    0.01969    0.01439    0.01892
  8 Pd    0.01174   -0.00737    0.02507
  9 Au    0.00454   -0.02573   -0.00582
 10 Pd   -0.00746    0.00375   -0.00090
 11 Pd    0.00159   -0.00700   -0.02938
 12 Pd    0.00939    0.00841   -0.00533
 13 Pd   -0.00868   -0.01735   -0.02273
 14 Pd   -0.00658   -0.02007    0.02048
 15 Pd   -0.01071    0.00178    0.02120
 16 Pd   -0.02582   -0.00695    0.01856
 17 Pd   -0.01269   -0.00872    0.01341
 18 Pd   -0.00273    0.00486   -0.00956
 19 Pd    0.03356    0.02965    0.01602
 20 Pd    0.02666    0.00685   -0.00878
 21 Pd    0.00052    0.02914    0.03974
 22 Pd   -0.04359    0.00420   -0.01234
 23 Au    0.01276   -0.00606   -0.01396
 24 Pd    0.00585   -0.00387    0.04200
 25 Pd    0.01198    0.00631   -0.00293
 26 Pd    0.01031   -0.01151    0.02770
 27 Au    0.00112    0.00285   -0.01789
 28 Pd    0.01023    0.00975    0.00090
 29 Au    0.00569    0.00427   -0.01837
 30 Pd    0.01440    0.00761    0.01788
 31 Au   -0.00422   -0.02564   -0.00474
 32 Pd   -0.02257   -0.02155   -0.02213
 33 Pd   -0.01545   -0.01089   -0.02811
 34 Pd    0.01038    0.01167   -0.01245
 35 Pd    0.02963   -0.00284    0.02466
 36 Pd    0.01188    0.01095   -0.01393
 37 Pd    0.01981   -0.02947   -0.01148
 38 Au    0.00266   -0.01344   -0.01265
 39 Pd   -0.00026    0.00318   -0.02802
 40 Pd   -0.00803   -0.01584   -0.01058
 41 Pd   -0.00263    0.00124   -0.00375
 42 Au   -0.00028   -0.00932    0.00730
 43 Pd   -0.01700   -0.00645    0.02064
 44 Au   -0.00829    0.00275    0.01184
 45 Au   -0.02171    0.01563   -0.01116
 46 Pd   -0.00979    0.01896   -0.01646
 47 Pd    0.01973    0.00686   -0.01158
 48 Pd    0.04511    0.02112   -0.02586
 49 Au    0.01298    0.01197   -0.00096
 50 Pd   -0.00950   -0.00638   -0.01658
 51 Pd   -0.02474   -0.00739   -0.01538
 52 Pd   -0.00951   -0.00164   -0.01097
 53 Pd    0.00047   -0.01236    0.02220
 54 Pd    0.03672    0.01703   -0.01671
 55 Au    0.00451    0.03254   -0.04050
 56 Au   -0.00060   -0.00848   -0.02173
 57 Pd   -0.02822    0.01373    0.01281
 58 Au   -0.00749    0.00232   -0.00427
 59 Pd    0.00747    0.02081    0.00078
 60 Pd   -0.01913    0.00088   -0.00186
 61 Pd   -0.01696    0.01134   -0.03783
 62 Pd   -0.03868    0.01028   -0.00270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704664    0.008749   10.007512    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122160    2.431587   10.012828    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511021   -0.006321   10.025902    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961924    2.471596   10.002080    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376170    3.293440   12.314088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942428    0.816801   12.301295    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552495    3.270418   12.289173    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121393    0.818962   12.340061    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540241    1.621376   14.628888    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.002718    4.087029   14.702038    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373212    1.640981   14.627012    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814454    4.084143   14.627793    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199973    4.919711   16.885369    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816162    2.468524   16.894223    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954174    2.442401   16.949918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.565970    4.908594    9.999461    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.978328    7.370464    9.999117    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382447    4.920137   10.019880    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.798070    7.363896   10.016321    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213224    8.187142   12.321279    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.799602    5.732289   12.325612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388517    8.183853   12.289545    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963381    5.733575   12.315056    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.402035    6.515800   14.708457    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.816529    9.014361   14.613538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214122    6.552679   14.604790    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.605064    9.028585   14.621364    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.393065    0.007984   17.102261    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611582    7.368244   16.957236    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.527875   -0.018809   17.072429    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808235    7.381995   16.935648    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.363469   -0.000427    9.834111    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.808169    2.491101    9.966646    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.902085   -0.004848    9.968837    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.268232    2.445068    9.991896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695777    3.273363   12.294496    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.308337    0.829566   12.299655    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.219331    3.296913   12.299704    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.798965    0.831105   12.266199    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.226439    1.666802   14.607567    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.617747    4.083487   14.609656    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.706832    1.641243   14.635429    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.118487    4.074587   14.626273    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.517686    4.937769   16.961145    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.109089    2.448286   17.108965    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.666731    4.922723   17.140305    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258840    2.454656   16.936286    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.192730    4.912104    9.998002    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.599457    7.367197    9.992122    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.701016    4.909240    9.872728    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136752    7.376219    9.981026    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.550491    8.170741   12.276002    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124811    5.735077   12.269397    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.034008    8.187778   12.267162    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627743    5.728692   12.287745    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.031979    6.547702   14.635435    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.458192    9.018196   14.646249    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545195    6.546595   14.617636    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.975126    9.022102   14.617767    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.690040   -0.011176   16.956870    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.925105    7.397554   16.961236    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878828    0.026927   16.977160    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.143729    7.367765   16.994093    ( 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 17:21:51  -181.604149  -3.14
iter:   2 17:24:04  -183.133437  -2.90  -2.61
iter:   3 17:26:16  -181.416247  -3.28  -2.22
iter:   4 17:28:28  -181.370265  -4.33  -2.96
iter:   5 17:30:40  -181.366821c -5.00  -3.36
iter:   6 17:32:52  -181.365327c -5.33  -3.46
iter:   7 17:35:05  -181.364182c -5.28  -3.56
iter:   8 17:37:17  -181.364849c -5.64  -3.73
iter:   9 17:39:30  -181.363558c -6.21  -3.81
iter:  10 17:41:43  -181.364338c -6.42  -3.78
iter:  11 17:43:55  -181.364014c -6.19  -3.89
iter:  12 17:46:08  -181.363927c -6.55  -4.05c
iter:  13 17:48:22  -181.363845c -6.55  -4.12c
iter:  14 17:50:37  -181.364069c -7.01  -4.20c
iter:  15 17:52:50  -181.363409c -7.00  -4.25c
iter:  16 17:55:02  -181.363952c -7.10  -4.14c
iter:  17 17:57:13  -181.363819c -6.91  -4.30c
iter:  18 17:59:24  -181.363769c -7.08  -4.57c
iter:  19 18:01:38  -181.363767c -7.67c -4.72c

Converged after 19 iterations.

Dipole moment: (-27.521579, 2.252547, 0.040539) |e|*Ang

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

Kinetic:       -332.984475
Potential:      +61.373233
External:        +0.000000
XC:             +96.510435
Entropy (-ST):   -3.498740
Local:           -4.513591
--------------------------
Free energy:   -183.113137
Extrapolated:  -181.363767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52037    1.45526
  0   470     -0.51128    1.41852
  0   471     -0.48881    1.32168
  0   472     -0.47697    1.26765

  1   469     -0.46488    1.21066
  1   470     -0.44425    1.11027
  1   471     -0.43745    1.07655
  1   472     -0.43309    1.05489


Fermi level: -0.42211

No gap

Forces in eV/Ang:
  0 Pd    0.00507   -0.00436    0.02741
  1 Pd    0.01509    0.01302    0.01468
  2 Pd    0.01141    0.00285   -0.00468
  3 Pd   -0.00920   -0.00355    0.01031
  4 Pd   -0.00023   -0.00996   -0.01620
  5 Pd   -0.01177   -0.00303    0.03617
  6 Pd   -0.00118   -0.00718    0.01981
  7 Pd    0.00852   -0.00358    0.00607
  8 Pd    0.00479   -0.00796    0.01236
  9 Au    0.00225    0.00581    0.00622
 10 Pd   -0.00164    0.00953   -0.00912
 11 Pd    0.00484    0.00150   -0.01785
 12 Pd    0.00079    0.00374   -0.00621
 13 Pd   -0.00260   -0.00568   -0.01953
 14 Pd   -0.00162    0.00402    0.01803
 15 Pd   -0.00912   -0.00341    0.01581
 16 Pd   -0.01678   -0.00194    0.02386
 17 Pd   -0.00097   -0.00803    0.02540
 18 Pd    0.00393    0.00673    0.01933
 19 Pd    0.00536    0.00857    0.00028
 20 Pd    0.01223    0.00116   -0.02672
 21 Pd    0.01093    0.01006    0.01008
 22 Pd   -0.00593   -0.00359   -0.00092
 23 Au    0.00287   -0.01079   -0.00871
 24 Pd   -0.00177   -0.00485    0.01918
 25 Pd   -0.00282   -0.00793    0.00624
 26 Pd    0.00169   -0.00437    0.00234
 27 Au   -0.00103    0.00298   -0.01760
 28 Pd    0.00338    0.00525    0.00792
 29 Au   -0.00001    0.00346    0.00106
 30 Pd    0.00282    0.00013    0.00594
 31 Au    0.00098   -0.00670    0.00839
 32 Pd   -0.01036   -0.01390   -0.00775
 33 Pd   -0.00886   -0.00209   -0.01708
 34 Pd    0.01391    0.00695   -0.00639
 35 Pd    0.00844   -0.01032    0.01931
 36 Pd    0.00451   -0.00075   -0.01728
 37 Pd    0.01551   -0.00528   -0.02541
 38 Au    0.00341   -0.00198   -0.00861
 39 Pd   -0.00135    0.01092   -0.00737
 40 Pd   -0.02122    0.00144   -0.02509
 41 Pd   -0.01010   -0.01443   -0.01059
 42 Au    0.00356    0.01064    0.00259
 43 Pd   -0.00201    0.00038    0.01087
 44 Au   -0.01036    0.00341    0.00959
 45 Au   -0.00810    0.01079   -0.02583
 46 Pd   -0.01317    0.00757   -0.01171
 47 Pd    0.01201    0.00213    0.00041
 48 Pd    0.02485    0.00855   -0.01666
 49 Au    0.00372   -0.00053   -0.00108
 50 Pd   -0.00519   -0.00567   -0.01819
 51 Pd   -0.00315   -0.00155   -0.00967
 52 Pd    0.00730   -0.00107    0.01480
 53 Pd   -0.00332   -0.00269    0.01197
 54 Pd   -0.00510   -0.00008   -0.00416
 55 Au   -0.00611   -0.00351   -0.02344
 56 Au    0.00991    0.00577   -0.01932
 57 Pd    0.00385   -0.00939    0.01594
 58 Au    0.00404    0.00291    0.00353
 59 Pd   -0.00865    0.01396    0.00342
 60 Pd   -0.01199   -0.00199   -0.01308
 61 Pd   -0.00481    0.00211   -0.03332
 62 Pd   -0.02064    0.00521   -0.00336

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.852    47.852   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    219.321   219.321   1.1% |
Hamiltonian:                                30.360     0.114   0.0% |
 Atomic:                                     6.379     5.366   0.0% |
  XC Correction:                             1.013     1.013   0.0% |
 Calculate atomic Hamiltonians:             18.030    18.030   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 5.737     5.737   0.0% |
LCAO initialization:                       230.851     0.339   0.0% |
 LCAO eigensolver:                           8.834     0.006   0.0% |
  Calculate projections:                     0.165     0.165   0.0% |
  DenseAtomicCorrection:                     0.091     0.091   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           1.159     1.159   0.0% |
  Potential matrix:                          7.280     7.280   0.0% |
  Sum over cells:                            0.105     0.105   0.0% |
 LCAO to grid:                             219.649   219.649   1.1% |
 Set positions (LCAO WFS):                   2.028     0.430   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.184     1.184   0.0% |
  ST tci:                                    0.334     0.334   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.710     0.710   0.0% |
Redistribute:                                0.063     0.063   0.0% |
SCF-cycle:                               18628.120  1215.962   6.3% |--|
 Davidson:                               15457.258  3054.100  15.9% |-----|
  Apply H:                                1263.277  1237.827   6.4% |--|
   HMM T:                                   25.450    25.450   0.1% |
  Subspace diag:                          2499.639     0.040   0.0% |
   calc_h_matrix:                         1725.088   482.259   2.5% ||
    Apply H:                              1242.829  1216.874   6.3% |--|
     HMM T:                                 25.955    25.955   0.1% |
   diagonalize:                             88.250    88.250   0.5% |
   rotate_psi:                             686.261   686.261   3.6% ||
  calc. matrices:                         5425.038  2917.459  15.2% |-----|
   Apply H:                               2507.579  2456.703  12.8% |----|
    HMM T:                                  50.876    50.876   0.3% |
  diagonalize:                            1917.446  1917.446  10.0% |---|
  rotate_psi:                             1297.758  1297.758   6.7% |--|
 Density:                                 1257.381     0.007   0.0% |
  Atomic density matrices:                   2.492     2.492   0.0% |
  Mix:                                     526.821   526.821   2.7% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          727.917   727.910   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              641.738     2.542   0.0% |
  Atomic:                                  104.241    79.596   0.4% |
   XC Correction:                           24.645    24.645   0.1% |
  Calculate atomic Hamiltonians:           400.287   400.287   2.1% ||
  Communicate:                               0.768     0.768   0.0% |
  Poisson:                                   1.339     1.339   0.0% |
  XC 3D grid:                              132.561   132.561   0.7% |
 Orthonormalize:                            55.781     0.003   0.0% |
  calc_s_matrix:                            10.050    10.050   0.1% |
  inverse-cholesky:                          0.671     0.671   0.0% |
  projections:                              30.747    30.747   0.2% |
  rotate_psi_s:                             14.310    14.310   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      84.812    84.812   0.4% |
-------------------------------------------------------------------
Total:                                             19242.090 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:02:17 2023
