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

User:   lacmarco@node506.cluster
Date:   Mon Mar 27 13:19:43 2023
Arch:   x86_64
Pid:    40984
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.91 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:28:08  -240.656434
iter:   2 13:31:14  -223.452009  -1.31  -1.20
iter:   3 13:34:19  -212.657625  -1.33  -1.27
iter:   4 13:37:48  -235.575439  -0.73  -1.34
iter:   5 13:41:06  -199.811121  -1.12  -1.41
iter:   6 13:44:18  -191.377184  -1.98  -1.76
iter:   7 13:47:31  -188.157897  -2.27  -1.82
iter:   8 13:50:43  -187.388480  -2.02  -1.88
iter:   9 13:53:51  -186.611043  -2.43  -1.96
iter:  10 13:57:05  -185.849283  -2.82  -2.02
iter:  11 14:00:18  -185.857624  -3.20  -2.12
iter:  12 14:03:33  -185.731034c -3.09  -2.17
iter:  13 14:06:46  -185.672503c -3.25  -2.34
iter:  14 14:09:59  -185.557358c -3.45  -2.45
iter:  15 14:13:16  -185.576570c -3.64  -2.58
iter:  16 14:16:34  -185.427136c -3.77  -2.56
iter:  17 14:19:52  -185.410968c -3.90  -2.81
iter:  18 14:23:10  -185.398379c -4.35  -2.98
iter:  19 14:26:31  -185.390989c -4.64  -3.08
iter:  20 14:29:57  -185.390952c -4.98  -3.18
iter:  21 14:33:24  -185.396312c -4.93  -3.22
iter:  22 14:36:46  -185.388052c -4.93  -3.17
iter:  23 14:40:30  -185.387127c -5.17  -3.34
iter:  24 14:44:04  -185.387552c -5.63  -3.50
iter:  25 14:47:30  -185.386306c -5.79  -3.52
iter:  26 14:51:00  -185.386693c -6.01  -3.66
iter:  27 14:54:26  -185.386550c -5.58  -3.71
iter:  28 14:57:50  -185.386331c -6.23  -3.77
iter:  29 15:01:10  -185.386234c -6.29  -3.86
iter:  30 15:04:32  -185.386209c -6.27  -4.03c
iter:  31 15:07:59  -185.386240c -6.69  -4.13c
iter:  32 15:11:26  -185.386192c -6.92  -4.06c
iter:  33 15:14:54  -185.386013c -6.86  -4.28c
iter:  34 15:18:25  -185.385949c -6.77  -4.39c
iter:  35 15:21:48  -185.385905c -7.49c -4.43c

Converged after 35 iterations.

Dipole moment: (-30.689783, -0.201486, 0.005114) |e|*Ang

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

Kinetic:       -311.538982
Potential:      +38.563322
External:        +0.000000
XC:             +93.836668
Entropy (-ST):   -3.587803
Local:           -4.453012
--------------------------
Free energy:   -187.179807
Extrapolated:  -185.385905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45431    1.44807
  0   478     -0.44274    1.40066
  0   479     -0.43311    1.35949
  0   480     -0.40715    1.24160

  1   477     -0.37760    1.09842
  1   478     -0.36755    1.04848
  1   479     -0.35364    0.97896
  1   480     -0.34515    0.93660


Fermi level: -0.35785

No gap

Forces in eV/Ang:
  0 Au    0.12833   -0.04987   -0.58581
  1 Pd    0.06754   -0.03056   -0.07404
  2 Pd    0.16768   -0.03069    0.07879
  3 Pd   -0.15195   -0.09007   -0.19140
  4 Au    0.08153    0.06411    0.21070
  5 Pd   -0.02231   -0.22965   -0.09506
  6 Au   -0.19577   -0.01238    0.00078
  7 Pd    0.26356   -0.11612    0.03775
  8 Pd    0.17359   -0.04451   -0.05943
  9 Pd   -0.07991   -0.16650   -0.12211
 10 Pd   -0.00864   -0.04416   -0.06681
 11 Pd    0.28541   -0.04011   -0.21726
 12 Pd    0.24176    0.12472   -0.04716
 13 Au    0.08768   -0.16176    0.41955
 14 Au    0.10926    0.03233    0.63015
 15 Pd   -0.00430   -0.19951    0.02089
 16 Pd    0.10842    0.10034   -0.06379
 17 Pd   -0.08159   -0.16025    0.07865
 18 Pd   -0.04449    0.24472   -0.05748
 19 Pd    0.06004   -0.14234    0.09131
 20 Pd   -0.03591   -0.03685   -0.07943
 21 Pd    0.16232    0.13162   -0.07638
 22 Pd    0.09301   -0.20392    0.05502
 23 Pd   -0.08146    0.28842   -0.06425
 24 Au    0.02494    0.21738   -0.22154
 25 Pd    0.02814   -0.03994   -0.06726
 26 Pd    0.11323   -0.13320   -0.08571
 27 Au   -0.00484    0.00270   -0.01231
 28 Pd    0.01353   -0.08916    0.01722
 29 Pd   -0.01627   -0.11524   -0.00015
 30 Pd    0.01134   -0.10004    0.04557
 31 Pd    0.13692    0.15715    0.06165
 32 Pd   -0.07989   -0.14974    0.08414
 33 Au    0.10715   -0.05552   -0.61158
 34 Pd   -0.15312   -0.16414   -0.06731
 35 Pd   -0.00500    0.09794   -0.11537
 36 Pd   -0.06911    0.13972    0.06708
 37 Au   -0.24847    0.01506    0.03012
 38 Pd    0.15704    0.21614    0.21227
 39 Pd   -0.05363   -0.28796    0.20764
 40 Pd   -0.13920   -0.04194   -0.04217
 41 Pd   -0.09780    0.21195   -0.07883
 42 Au   -0.04942   -0.03418   -0.01255
 43 Pd   -0.10250    0.26421   -0.21150
 44 Au   -0.12798    0.16257    0.47433
 45 Au    0.02914   -0.10615    0.61079
 46 Pd   -0.22172    0.15669   -0.06748
 47 Pd   -0.08312    0.05529    0.06214
 48 Pd   -0.03728    0.11568    0.04423
 49 Pd   -0.06481    0.13035    0.12540
 50 Au   -0.02542    0.00050   -0.44513
 51 Pd    0.09987    0.12610    0.08786
 52 Pd   -0.13240   -0.14362    0.05837
 53 Pd    0.02813    0.21962    0.20768
 54 Pd    0.07904   -0.00211   -0.04914
 55 Pd   -0.11888    0.02954    0.23300
 56 Pd    0.05766   -0.13917   -0.08940
 57 Pd    0.15869   -0.03625   -0.06342
 58 Pd   -0.19281    0.17731   -0.20548
 59 Pd   -0.20019   -0.10564    0.06903
 60 Pd   -0.06719   -0.19223    0.05226
 61 Pd   -0.07983    0.24764    0.07434
 62 Pd    0.03445   -0.14043   -0.08699
 63 Pd   -0.04362    0.10619   -0.09366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715105   -0.004987    9.941419    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127790    2.454316    9.992596    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556569   -0.003069   10.007879    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943370    2.448365    9.980860    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.385482    3.282907   12.337903    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956334    0.796159   12.307327    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.520223    3.275258   12.316910    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147392    0.807512   12.320607    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557160    1.633797   14.627722    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950574    4.078971   14.621454    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376465    1.633832   14.626984    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.824635    4.091609   14.611940    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239034    4.927216   16.945782    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.804862    2.441196   16.992452    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388256    4.917977   17.013513    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958135    2.437421   16.952587    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550643    4.924778    9.993621    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950406    7.356091   10.007865    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372881    4.939216    9.994252    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802098    7.357882   10.009131    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211267    8.187556   12.308890    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812325    5.747030   12.309195    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386631    8.170849   12.322335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950419    5.762710   12.310408    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.379823    6.574730   14.611511    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798908    9.006370   14.626940    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226182    6.539672   14.625094    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633139    9.010634   14.632434    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378682   -0.008916   16.952220    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631996    7.360593   16.950483    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540935   -0.010004   16.955055    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809786    7.387831   16.956663    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369340   -0.014974   10.008414    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.806809    2.451820    9.938842    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849431   -0.016414    9.993269    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283007    2.467166    9.988463    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695360    3.290468   12.323541    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.258661    0.820630   12.319844    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230562    3.298110   12.338060    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790731    0.790328   12.337596    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200938    1.634054   14.629448    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623842    4.116815   14.625782    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.697330    1.634830   14.632411    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110787    4.122041   14.612516    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.527003    4.931002   16.997930    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.123950    2.446757   17.011576    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.680100    4.930413   16.943750    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275195    2.462901   16.956712    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211130    4.926312   10.004423    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627142    7.385152   10.012540    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699730    4.914794    9.955487    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131023    7.384727   10.008786    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526560    8.176878   12.322669    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123849    5.755830   12.337601    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060291    8.191029   12.311918    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621735    5.736822   12.340133    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058153    6.539075   14.624725    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487020    9.006739   14.627323    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520519    6.570724   14.613117    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.938546    8.999800   14.640568    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695553   -0.019223   16.955723    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950582    7.396881   16.957932    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868188   -0.014043   16.941799    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116674    7.382735   16.941132    ( 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 15:26:42  -191.996217  -1.64
iter:   2 15:30:03  -193.313290  -1.73  -1.93
iter:   3 15:33:26  -192.400695  -2.09  -1.92
iter:   4 15:36:47  -186.286318  -2.66  -1.93
iter:   5 15:40:08  -185.846958  -3.26  -2.42
iter:   6 15:43:27  -185.730049  -3.38  -2.59
iter:   7 15:46:48  -185.697299c -3.82  -2.72
iter:   8 15:50:04  -185.669117c -3.91  -2.81
iter:   9 15:53:27  -185.659231c -3.92  -2.95
iter:  10 15:56:45  -185.660090c -4.62  -3.10
iter:  11 16:00:03  -185.654981c -5.00  -3.12
iter:  12 16:03:21  -185.650915c -5.11  -3.19
iter:  13 16:06:43  -185.649193c -4.82  -3.27
iter:  14 16:10:05  -185.649730c -5.21  -3.42
iter:  15 16:13:28  -185.648848c -5.62  -3.50
iter:  16 16:16:51  -185.649238c -5.63  -3.57
iter:  17 16:20:14  -185.649256c -5.67  -3.54
iter:  18 16:23:35  -185.647498c -5.86  -3.61
iter:  19 16:26:57  -185.647364c -6.13  -3.83
iter:  20 16:30:18  -185.647390c -6.30  -3.90
iter:  21 16:33:40  -185.647312c -6.51  -3.95
iter:  22 16:37:00  -185.647396c -6.41  -4.00
iter:  23 16:40:21  -185.647561c -6.58  -4.00c
iter:  24 16:43:40  -185.647388c -6.86  -4.06c
iter:  25 16:46:58  -185.647452c -7.22  -4.19c
iter:  26 16:50:18  -185.647522c -7.11  -4.23c
iter:  27 16:53:40  -185.647538c -7.28  -4.29c
iter:  28 16:57:03  -185.647581c -7.33  -4.31c
iter:  29 17:00:25  -185.647656c -7.61c -4.35c

Converged after 29 iterations.

Dipole moment: (-29.507081, 3.457764, 0.004592) |e|*Ang

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

Kinetic:       -327.579624
Potential:      +52.283844
External:        +0.000000
XC:             +95.873618
Entropy (-ST):   -3.586698
Local:           -4.432145
--------------------------
Free energy:   -187.441005
Extrapolated:  -185.647656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46133    1.45363
  0   478     -0.44606    1.39095
  0   479     -0.43666    1.35041
  0   480     -0.40910    1.22425

  1   477     -0.38275    1.09606
  1   478     -0.37275    1.04633
  1   479     -0.35745    0.96989
  1   480     -0.35327    0.94901


Fermi level: -0.36348

No gap

Forces in eV/Ang:
  0 Au    0.01476   -0.03988   -0.19840
  1 Pd    0.00265   -0.01802   -0.02703
  2 Pd    0.05455   -0.03282   -0.00769
  3 Pd    0.00777   -0.00323   -0.02155
  4 Au    0.05130   -0.02168   -0.21769
  5 Pd    0.05213   -0.03251   -0.07300
  6 Au    0.00119    0.03349   -0.11073
  7 Pd   -0.06224   -0.09801   -0.06390
  8 Pd   -0.03849    0.02686    0.07556
  9 Pd   -0.00758    0.10643    0.16711
 10 Pd    0.05428   -0.02702    0.06550
 11 Pd    0.00395    0.03506    0.16048
 12 Pd    0.02986    0.03721   -0.03014
 13 Au    0.01282   -0.01536    0.18968
 14 Au    0.05464    0.04221    0.16249
 15 Pd    0.01369   -0.04931   -0.01147
 16 Pd    0.00888    0.03324    0.00399
 17 Pd   -0.01810    0.00723    0.02479
 18 Pd   -0.01198    0.02955    0.02404
 19 Pd    0.01524   -0.02778    0.01360
 20 Pd    0.02398   -0.03959    0.00509
 21 Pd    0.03712    0.01798   -0.04981
 22 Pd   -0.01184    0.13693   -0.14214
 23 Pd   -0.03074    0.01274   -0.01490
 24 Au   -0.01662   -0.15529    0.18108
 25 Pd    0.02404    0.01336   -0.01577
 26 Pd    0.01559    0.03246    0.00293
 27 Au    0.05970   -0.10180    0.00242
 28 Pd    0.01119   -0.07278   -0.02201
 29 Pd    0.00943   -0.02163   -0.03144
 30 Pd    0.00093   -0.06224    0.01451
 31 Pd    0.05377    0.03364   -0.02211
 32 Pd   -0.00741   -0.03337    0.03322
 33 Au   -0.02551   -0.00672   -0.17352
 34 Pd   -0.03252   -0.07779   -0.00473
 35 Pd    0.00456    0.01370   -0.01310
 36 Pd   -0.04572    0.06791   -0.07906
 37 Au    0.05458   -0.09008   -0.18316
 38 Pd   -0.00089    0.01353   -0.09196
 39 Pd   -0.06763   -0.01208   -0.04924
 40 Pd   -0.07451    0.01774    0.08235
 41 Pd    0.03052   -0.01030    0.03671
 42 Au    0.04932    0.04119    0.10664
 43 Pd   -0.01552    0.01760    0.14294
 44 Au   -0.02851    0.05699    0.15106
 45 Au   -0.02374   -0.00779    0.21867
 46 Pd   -0.04560    0.02902   -0.06635
 47 Pd   -0.00401    0.01657   -0.02680
 48 Pd    0.00104    0.03902    0.04565
 49 Pd   -0.00092    0.01061    0.10081
 50 Au    0.02429    0.07647   -0.15602
 51 Pd    0.01767   -0.00221    0.04298
 52 Pd    0.01000    0.01508   -0.02603
 53 Pd   -0.08532    0.04934   -0.11888
 54 Pd   -0.02590   -0.06281    0.02907
 55 Pd    0.06739    0.06392   -0.04869
 56 Pd   -0.02062    0.06129   -0.02083
 57 Pd   -0.04310   -0.02577    0.00673
 58 Pd    0.00321   -0.02293    0.07432
 59 Pd   -0.05282    0.00502   -0.03604
 60 Pd   -0.01852   -0.05889   -0.00319
 61 Pd   -0.01216    0.01528   -0.00182
 62 Pd    0.00165   -0.03901   -0.03600
 63 Pd   -0.05325    0.05688   -0.08711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.719218   -0.010426    9.907901    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129379    2.451704    9.988140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565911   -0.007347   10.008520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941339    2.446280    9.974777    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392813    3.281693   12.317440    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961772    0.788112   12.297297    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.516615    3.278789   12.304468    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.145427    0.794266   12.314140    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556148    1.635968   14.635086    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948194    4.087761   14.637920    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382407    1.629948   14.633075    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.830535    4.094787   14.625841    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247015    4.933787   16.941489    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807979    2.436376   17.021811    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.396491    4.923343   17.043838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959593    2.428059   16.951696    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553715    4.930436    9.992851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946810    7.353841   10.012158    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370682    4.947217    9.995858    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804959    7.352036   10.012406    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213278    8.182397   12.307944    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819604    5.751569   12.302131    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387077    8.182355   12.307395    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945403    5.769657   12.307503    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.378431    6.561416   14.627648    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.802151    9.007109   14.623879    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230100    6.540778   14.623786    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.639763    8.999233   14.632471    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380200   -0.018808   16.950073    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632746    7.355957   16.946944    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541257   -0.018919   16.957559    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.818452    7.394620   16.955353    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366980   -0.021591   10.013760    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805988    2.450003    9.907630    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.842845   -0.028302    9.991451    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283425    2.470580    9.984784    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688895    3.300780   12.315929    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.260052    0.810783   12.299814    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233464    3.303764   12.331772    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782098    0.783465   12.336026    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.189895    1.635248   14.637906    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625406    4.119707   14.628406    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701933    1.638810   14.644169    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107081    4.129071   14.624554    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.521349    4.940521   17.023991    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121836    2.443851   17.047853    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.670732    4.936673   16.934996    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273155    2.465822   16.954885    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210535    4.932913   10.010404    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625799    7.388837   10.026278    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701977    4.923406    9.929425    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134920    7.386888   10.015301    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525155    8.175829   12.320856    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114788    5.765579   12.328196    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058888    8.183922   12.314249    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627044    5.744578   12.339110    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056935    6.543310   14.620673    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.485205    9.003147   14.626868    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517195    6.571533   14.617551    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.928777    8.998346   14.637833    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692185   -0.029522   16.956364    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947688    7.403333   16.959148    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869032   -0.021116   16.936085    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109850    7.391163   16.929541    ( 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 17:05:20  -188.025706  -2.18
iter:   2 17:08:48  -186.349986  -2.25  -2.16
iter:   3 17:12:12  -185.783461  -3.46  -2.55
iter:   4 17:15:39  -185.792867  -4.00  -2.81
iter:   5 17:19:06  -185.736229c -4.21  -2.76
iter:   6 17:22:36  -185.716292c -4.09  -2.95
iter:   7 17:26:03  -185.710229c -4.79  -3.13
iter:   8 17:29:29  -185.706705c -4.52  -3.22
iter:   9 17:32:51  -185.706407c -5.16  -3.39
iter:  10 17:36:14  -185.706295c -5.53  -3.47
iter:  11 17:39:33  -185.708685c -5.51  -3.50
iter:  12 17:42:53  -185.705647c -5.54  -3.40
iter:  13 17:46:18  -185.705001c -5.70  -3.64
iter:  14 17:49:41  -185.704985c -5.84  -3.72
iter:  15 17:53:03  -185.705084c -6.28  -3.82
iter:  16 17:56:24  -185.704944c -6.41  -3.88
iter:  17 17:59:45  -185.705626c -6.14  -3.95
iter:  18 18:03:04  -185.704993c -6.26  -3.74
iter:  19 18:06:26  -185.704750c -6.73  -4.11c
iter:  20 18:09:50  -185.704734c -6.99  -4.21c
iter:  21 18:13:14  -185.704730c -6.97  -4.28c
iter:  22 18:16:40  -185.704690c -7.12  -4.35c
iter:  23 18:20:08  -185.704685c -7.22  -4.41c
iter:  24 18:23:32  -185.704705c -7.49c -4.34c

Converged after 24 iterations.

Dipole moment: (-27.713326, 6.086379, 0.002258) |e|*Ang

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

Kinetic:       -331.498160
Potential:      +55.444197
External:        +0.000000
XC:             +96.638818
Entropy (-ST):   -3.586846
Local:           -4.496138
--------------------------
Free energy:   -187.498128
Extrapolated:  -185.704705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46712    1.45689
  0   478     -0.45067    1.38943
  0   479     -0.44043    1.34517
  0   480     -0.41081    1.20874

  1   477     -0.38731    1.09405
  1   478     -0.37827    1.04913
  1   479     -0.36072    0.96140
  1   480     -0.35893    0.95249


Fermi level: -0.36844

No gap

Forces in eV/Ang:
  0 Au    0.00101   -0.00699   -0.13733
  1 Pd   -0.02663   -0.01339   -0.02388
  2 Pd   -0.01075   -0.01669   -0.04516
  3 Pd    0.03118    0.01320   -0.02880
  4 Au    0.00067   -0.00211   -0.03420
  5 Pd   -0.00217    0.05409    0.04077
  6 Au    0.03153    0.00448    0.05110
  7 Pd   -0.07732    0.01674   -0.04468
  8 Pd   -0.03488    0.03757    0.02275
  9 Pd    0.01863    0.03500    0.07930
 10 Pd    0.00289    0.05233    0.02451
 11 Pd   -0.08570   -0.01405    0.10465
 12 Pd   -0.04206   -0.00062    0.02612
 13 Au   -0.01906    0.01554    0.12137
 14 Au    0.00770   -0.00164    0.10670
 15 Pd    0.00941    0.01532    0.01031
 16 Pd   -0.01577   -0.00233   -0.02460
 17 Pd    0.01122    0.04416   -0.03254
 18 Pd   -0.00303   -0.02176   -0.00935
 19 Pd   -0.00244    0.02390   -0.04350
 20 Pd    0.00354    0.00256    0.04886
 21 Pd   -0.05537   -0.01008    0.07447
 22 Pd   -0.01672    0.04232   -0.02009
 23 Pd    0.02540   -0.04598    0.07951
 24 Au    0.00333   -0.04086    0.04190
 25 Pd   -0.02547   -0.01176   -0.02343
 26 Pd   -0.04326    0.02820   -0.00845
 27 Au   -0.00923    0.03078   -0.01645
 28 Pd   -0.00286   -0.02187    0.01303
 29 Pd    0.00891    0.01265    0.02361
 30 Pd    0.00645   -0.01409    0.00501
 31 Pd    0.01316   -0.00674   -0.00423
 32 Pd    0.02904   -0.00009   -0.02481
 33 Au   -0.01029   -0.01085   -0.08671
 34 Pd   -0.00036   -0.00119   -0.03487
 35 Pd    0.00399   -0.00887   -0.02256
 36 Pd    0.00664   -0.00405   -0.04876
 37 Au    0.05642    0.03281   -0.03713
 38 Pd   -0.03955   -0.07117   -0.06740
 39 Pd    0.01167    0.06435   -0.07050
 40 Pd    0.01885    0.01724   -0.01043
 41 Pd    0.02711   -0.05730   -0.02264
 42 Au    0.00517    0.01609   -0.01179
 43 Pd    0.04686   -0.04544    0.10081
 44 Au    0.00433   -0.00101    0.08938
 45 Au   -0.00919    0.00852    0.11638
 46 Pd    0.03661   -0.01179   -0.00320
 47 Pd    0.01431   -0.00769    0.00042
 48 Pd    0.02281   -0.01117   -0.00520
 49 Pd    0.02213   -0.02286    0.01383
 50 Au    0.01670    0.03133   -0.09443
 51 Pd   -0.01889   -0.02159   -0.02379
 52 Pd    0.01735    0.03306    0.01121
 53 Pd   -0.04155   -0.05929   -0.07699
 54 Pd   -0.01108   -0.01310    0.03268
 55 Pd    0.06726   -0.00377   -0.06916
 56 Pd    0.00063    0.02035   -0.01876
 57 Pd   -0.03906    0.00574   -0.03078
 58 Pd    0.02757   -0.07047    0.06579
 59 Pd    0.05033    0.03089   -0.09267
 60 Pd    0.00168    0.00037   -0.00866
 61 Pd    0.00843   -0.04932    0.02052
 62 Pd   -0.00644    0.01169    0.01102
 63 Pd   -0.03249    0.00288   -0.01788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721758   -0.013592    9.873720    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126922    2.448803    9.982881    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568979   -0.011253   10.003375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943584    2.446613    9.967391    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.396032    3.281505   12.307615    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963157    0.790738   12.298543    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.518026    3.280485   12.307017    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136589    0.791072   12.306321    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552549    1.641332   14.640134    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949225    4.094075   14.653057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384740    1.635213   14.637865    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.823431    4.093690   14.642717    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246054    4.936917   16.943120    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807204    2.435526   17.051158    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.401168    4.925203   17.073227    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961301    2.425340   16.952924    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553521    4.932837    9.988830    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946433    7.357667   10.009923    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369184    4.948977    9.994712    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806080    7.352097   10.008475    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214147    8.180695   12.313470    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816018    5.752810   12.308995    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385744    8.190267   12.300093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946423    5.768193   12.316543    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.378595    6.553190   14.636937    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800100    9.005488   14.619208    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226591    6.543841   14.621549    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.640752    8.999458   14.630209    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380444   -0.025766   16.951206    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634053    7.355151   16.948868    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542310   -0.024599   16.959432    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824215    7.397267   16.954833    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369397   -0.025027   10.012950    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805187    2.447512    9.880735    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839357   -0.033789    9.985686    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284056    2.471335    9.979640    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687035    3.304844   12.307412    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.266045    0.811903   12.288329    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230445    3.297957   12.322377    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780290    0.787393   12.327786    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.187547    1.637608   14.639066    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628760    4.114766   14.625678    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.703794    1.642025   14.646502    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111224    4.127517   14.640335    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.518996    4.944899   17.048412    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.120129    2.443158   17.080391    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.670657    4.938470   16.931068    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273705    2.466229   16.954808    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213062    4.934584   10.012094    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627765    7.388085   10.033762    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704752    4.930486    9.904566    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134527    7.385754   10.015053    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525935    8.178723   12.322185    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.106427    5.762763   12.316436    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057566    8.179756   12.318983    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636823    5.746946   12.331433    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057059    6.546350   14.616108    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480663    9.002402   14.622138    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518202    6.563867   14.626156    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.930552    9.001113   14.625172    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690736   -0.034483   16.955844    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947194    7.400940   16.962864    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868737   -0.023074   16.934921    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102887    7.395242   16.922500    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:28:31  -186.298523  -2.59
iter:   2 18:31:56  -185.963572  -2.82  -2.42
iter:   3 18:35:21  -185.863870c -3.72  -2.71
iter:   4 18:38:46  -185.762793c -4.18  -2.71
iter:   5 18:42:13  -185.741235c -4.58  -2.98
iter:   6 18:45:36  -185.736551c -4.60  -3.22
iter:   7 18:48:56  -185.735332c -5.06  -3.38
iter:   8 18:52:15  -185.734347c -5.28  -3.47
iter:   9 18:55:36  -185.734576c -5.77  -3.56
iter:  10 18:58:55  -185.738565c -5.41  -3.62
iter:  11 19:02:17  -185.734576c -5.53  -3.45
iter:  12 19:05:41  -185.733913c -5.93  -3.67
iter:  13 19:09:08  -185.733912c -6.44  -3.92
iter:  14 19:12:30  -185.733732c -6.65  -3.99
iter:  15 19:15:48  -185.733766c -6.45  -4.06c
iter:  16 19:19:09  -185.733792c -6.60  -4.16c
iter:  17 19:22:31  -185.733602c -6.94  -4.11c
iter:  18 19:25:55  -185.733545c -7.15  -4.23c
iter:  19 19:29:16  -185.733578c -7.34  -4.37c
iter:  20 19:32:37  -185.733506c -7.32  -4.44c
iter:  21 19:35:57  -185.733511c -7.44c -4.52c

Converged after 21 iterations.

Dipole moment: (-26.419066, 8.216721, 0.001607) |e|*Ang

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

Kinetic:       -337.140403
Potential:      +60.109220
External:        +0.000000
XC:             +97.612509
Entropy (-ST):   -3.581952
Local:           -4.523861
--------------------------
Free energy:   -187.524487
Extrapolated:  -185.733511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47140    1.45734
  0   478     -0.45551    1.39231
  0   479     -0.44316    1.33881
  0   480     -0.41310    1.19975

  1   477     -0.39129    1.09315
  1   478     -0.38296    1.05170
  1   479     -0.36415    0.95776
  1   480     -0.36185    0.94627


Fermi level: -0.37261

No gap

Forces in eV/Ang:
  0 Au   -0.01461    0.01304   -0.06279
  1 Pd   -0.00902    0.00353   -0.00530
  2 Pd   -0.02068    0.00147   -0.01631
  3 Pd    0.00732    0.00586   -0.00523
  4 Au   -0.01091    0.00468    0.03977
  5 Pd   -0.03968    0.06202    0.03748
  6 Au    0.01701   -0.00901    0.05057
  7 Pd   -0.01956    0.06019   -0.04381
  8 Pd   -0.03371    0.01244    0.02172
  9 Pd    0.01986   -0.02007    0.05010
 10 Pd   -0.00805    0.05538    0.01572
 11 Pd   -0.04819   -0.04371    0.04143
 12 Pd   -0.02862   -0.02039    0.02279
 13 Au   -0.00760   -0.00034    0.04002
 14 Au   -0.02505   -0.00847    0.06534
 15 Pd   -0.00738    0.03031    0.03185
 16 Pd   -0.00502   -0.02344   -0.00193
 17 Pd    0.01534    0.01989   -0.01619
 18 Pd    0.01012   -0.01682   -0.00266
 19 Pd   -0.00092    0.02014   -0.01758
 20 Pd   -0.01868    0.02618    0.00662
 21 Pd   -0.02939   -0.02777    0.05634
 22 Pd   -0.00665   -0.02517   -0.00681
 23 Pd    0.00657   -0.02858    0.04569
 24 Au   -0.00663    0.03499    0.02165
 25 Pd   -0.02825    0.01163   -0.00909
 26 Pd   -0.00128   -0.02755   -0.00142
 27 Au   -0.04158    0.07617    0.01567
 28 Pd   -0.00810    0.03121    0.00888
 29 Pd   -0.00364    0.01269    0.01208
 30 Pd    0.00050    0.02986   -0.01330
 31 Pd   -0.01634   -0.02302    0.00853
 32 Pd    0.01263    0.01190   -0.02516
 33 Au    0.00132    0.00464   -0.03255
 34 Pd    0.02901    0.03506   -0.03634
 35 Pd    0.00542   -0.01132   -0.04592
 36 Pd    0.03814   -0.01530   -0.02613
 37 Au    0.02091    0.04961   -0.02526
 38 Pd   -0.04827   -0.02875   -0.01176
 39 Pd    0.04022    0.06009   -0.04480
 40 Pd    0.02055    0.01265   -0.01849
 41 Pd   -0.02230   -0.01106   -0.04970
 42 Au    0.01908    0.00780   -0.01602
 43 Pd    0.04197   -0.05045    0.03831
 44 Au    0.02311   -0.03002    0.05624
 45 Au    0.00442   -0.00952    0.02985
 46 Pd    0.03405   -0.02348    0.01956
 47 Pd    0.00553   -0.00978    0.00696
 48 Pd    0.00541   -0.02676   -0.00587
 49 Pd    0.00990   -0.01162   -0.02485
 50 Au    0.00246   -0.03102   -0.05706
 51 Pd   -0.01131   -0.00801   -0.03351
 52 Pd    0.00046   -0.00554    0.00801
 53 Pd    0.04170   -0.07911   -0.00063
 54 Pd    0.01360    0.05000   -0.00363
 55 Pd   -0.01961   -0.06868   -0.02717
 56 Pd   -0.00849   -0.03746   -0.00811
 57 Pd    0.01174    0.03598   -0.03023
 58 Pd    0.01313   -0.03429    0.02153
 59 Pd    0.04106    0.00457   -0.02995
 60 Pd    0.00849    0.02168   -0.02705
 61 Pd    0.01308   -0.03493    0.00307
 62 Pd   -0.00218    0.02052   -0.01234
 63 Pd    0.00660   -0.02857    0.01318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721305   -0.013921    9.846473    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125166    2.447819    9.979475    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568997   -0.013238    9.999489    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944977    2.447142    9.963022    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.397105    3.281803   12.305432    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959103    0.798850   12.302113    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.520227    3.280534   12.312278    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130352    0.795815   12.295982    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546181    1.645354   14.646617    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951933    4.095284   14.668978    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385686    1.644037   14.643105    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815389    4.087760   14.657390    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243292    4.936382   16.945978    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806523    2.434195   17.072721    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.400838    4.925779   17.098571    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961107    2.426844   16.957715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553374    4.931435    9.987149    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947761    7.361336   10.007816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369701    4.948786    9.994374    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806924    7.353776   10.005389    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212196    8.182790   12.315998    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812207    5.750136   12.317744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384405    8.191890   12.293315    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946587    5.765010   12.325384    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377346    6.552467   14.646876    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796087    9.006864   14.615754    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226139    6.541143   14.620391    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.636562    9.007947   14.631789    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379688   -0.025654   16.952343    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634118    7.355740   16.950406    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542781   -0.024050   16.958640    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.825573    7.396230   16.955566    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371493   -0.025816   10.010228    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804869    2.447017    9.860717    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.841046   -0.033070    9.978219    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285141    2.470657    9.970577    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.690536    3.306200   12.299137    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.271442    0.817168   12.276396    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223061    3.293131   12.316129    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783598    0.795945   12.318198    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.187324    1.640489   14.638731    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626998    4.112144   14.618262    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708246    1.645111   14.647640    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117826    4.121165   14.653775    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520384    4.944016   17.069984    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.119727    2.440953   17.102963    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.673548    4.936976   16.930691    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274260    2.465579   16.955332    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214526    4.932680   10.013129    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629550    7.386932   10.035608    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706517    4.930199    9.882717    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133601    7.384655   10.011563    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526005    8.178676   12.323309    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107740    5.752511   12.310343    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058750    8.184064   12.320514    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638351    5.739494   12.324693    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055546    6.542933   14.612615    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480420    9.006583   14.616197    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519777    6.556556   14.633141    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.934935    9.002375   14.616169    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690776   -0.035157   16.951868    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948318    7.396455   16.964712    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868501   -0.022259   16.931494    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100105    7.394259   16.919576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:40:49  -186.226891  -2.66
iter:   2 19:44:09  -185.979175  -2.90  -2.47
iter:   3 19:47:35  -185.912334c -3.66  -2.72
iter:   4 19:50:57  -185.778454c -4.14  -2.67
iter:   5 19:54:16  -185.756824c -4.76  -2.99
iter:   6 19:57:36  -185.751512c -4.60  -3.23
iter:   7 20:00:58  -185.749980c -4.99  -3.40
iter:   8 20:04:26  -185.749447c -5.47  -3.51
iter:   9 20:07:55  -185.749559c -5.80  -3.57
iter:  10 20:11:19  -185.753423c -5.45  -3.63
iter:  11 20:14:44  -185.749125c -5.62  -3.45
iter:  12 20:18:09  -185.748946c -6.10  -3.79
iter:  13 20:21:30  -185.748946c -6.58  -3.95
iter:  14 20:24:51  -185.748776c -6.67  -4.01c
iter:  15 20:28:10  -185.748775c -6.45  -4.10c
iter:  16 20:31:29  -185.748773c -6.75  -4.18c
iter:  17 20:34:54  -185.748613c -7.10  -4.17c
iter:  18 20:38:18  -185.748606c -7.30  -4.34c
iter:  19 20:41:36  -185.748605c -7.23  -4.44c
iter:  20 20:44:55  -185.748538c -7.36  -4.53c
iter:  21 20:48:15  -185.748561c -7.59c -4.64c

Converged after 21 iterations.

Dipole moment: (-25.517428, 9.141501, 0.002034) |e|*Ang

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

Kinetic:       -341.466404
Potential:      +63.644171
External:        +0.000000
XC:             +98.400450
Entropy (-ST):   -3.577088
Local:           -4.538235
--------------------------
Free energy:   -187.537105
Extrapolated:  -185.748561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47454    1.45758
  0   478     -0.45972    1.39706
  0   479     -0.44507    1.33365
  0   480     -0.41501    1.19414

  1   477     -0.39418    1.09222
  1   478     -0.38621    1.05259
  1   479     -0.36675    0.95533
  1   480     -0.36284    0.93584


Fermi level: -0.37569

No gap

Forces in eV/Ang:
  0 Au   -0.00912    0.01228   -0.00867
  1 Pd    0.01382    0.01194   -0.00756
  2 Pd   -0.01725    0.01282    0.00444
  3 Pd   -0.00438   -0.00075    0.01581
  4 Au   -0.02741    0.00823    0.05524
  5 Pd   -0.02240    0.02692    0.01511
  6 Au    0.02105   -0.00997    0.03638
  7 Pd    0.00848    0.03887   -0.02048
  8 Pd   -0.00566    0.00110    0.01402
  9 Pd    0.01119   -0.02847    0.01755
 10 Pd   -0.01339    0.01117    0.00450
 11 Pd   -0.01477   -0.01733    0.00678
 12 Pd   -0.00583   -0.02879    0.00778
 13 Au    0.00150   -0.00404   -0.00831
 14 Au   -0.01932   -0.01248    0.03191
 15 Pd   -0.00934    0.02337    0.05319
 16 Pd    0.00899   -0.01992    0.01420
 17 Pd    0.00343   -0.01139    0.00424
 18 Pd    0.01155   -0.00490    0.01447
 19 Pd    0.00108    0.00441    0.00958
 20 Pd   -0.00488    0.01663   -0.01318
 21 Pd   -0.01254   -0.01200    0.02303
 22 Pd   -0.00117   -0.03839    0.00350
 23 Pd    0.00721   -0.00576    0.01078
 24 Au    0.00888    0.03455   -0.00969
 25 Pd   -0.01129    0.00736   -0.01286
 26 Pd    0.01254   -0.01808    0.00764
 27 Au   -0.01100    0.02904    0.00423
 28 Pd    0.00229    0.04015   -0.00605
 29 Pd   -0.00640    0.00792   -0.01894
 30 Pd   -0.01260    0.03294   -0.00561
 31 Pd   -0.01804   -0.01741    0.00941
 32 Pd   -0.00329    0.02295   -0.00619
 33 Au   -0.00192    0.01117    0.00605
 34 Pd    0.02770    0.03037   -0.02586
 35 Pd   -0.00062   -0.00225   -0.05130
 36 Pd    0.01873   -0.01540   -0.00359
 37 Au   -0.00275    0.02159    0.00912
 38 Pd   -0.01741   -0.00582    0.01051
 39 Pd    0.02797    0.02549   -0.01316
 40 Pd    0.03052   -0.00250   -0.02186
 41 Pd   -0.02259   -0.00567   -0.02370
 42 Au   -0.01821    0.00758   -0.03290
 43 Pd    0.01308   -0.01859   -0.00073
 44 Au    0.01288   -0.03000    0.02875
 45 Au    0.00185   -0.00830   -0.01270
 46 Pd    0.01176   -0.02638    0.01276
 47 Pd    0.00075   -0.00228   -0.00446
 48 Pd   -0.01017   -0.02050   -0.00661
 49 Pd    0.00640   -0.00925   -0.01865
 50 Au   -0.00414   -0.03473   -0.01093
 51 Pd    0.00149   -0.00306   -0.00919
 52 Pd   -0.00836   -0.01541   -0.01453
 53 Pd    0.03612   -0.02124    0.03517
 54 Pd    0.00518    0.03748   -0.01028
 55 Pd   -0.03154   -0.03685   -0.01644
 56 Pd   -0.00236   -0.02119   -0.01735
 57 Pd    0.01427    0.02428   -0.00941
 58 Pd   -0.01567    0.00497   -0.00132
 59 Pd    0.00547    0.00423    0.00190
 60 Pd    0.00501    0.01819   -0.02531
 61 Pd   -0.00164    0.00087   -0.00026
 62 Pd    0.00061    0.00423   -0.03189
 63 Pd    0.02605   -0.02708    0.00474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.720138   -0.012834    9.837285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126391    2.448901    9.977347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567075   -0.012398    9.998762    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945164    2.447299    9.963909    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.394138    3.282666   12.309601    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956009    0.804181   12.304485    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.523893    3.279633   12.317456    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128712    0.800970   12.290319    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543479    1.646937   14.650651    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954052    4.093339   14.676731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384670    1.647339   14.645588    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810948    4.084714   14.663804    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241752    4.932791   16.947507    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806470    2.433546   17.078499    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398851    4.924620   17.109760    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960100    2.429954   16.965592    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554401    4.928839    9.988525    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948412    7.361112   10.007859    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371176    4.948039    9.996414    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807311    7.354701   10.005721    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211554    8.184966   12.315364    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809536    5.748121   12.322680    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383654    8.189122   12.290897    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947612    5.763160   12.329135    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.378193    6.554680   14.649734    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793856    9.008069   14.613035    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227300    6.539072   14.621182    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634953    9.012478   14.632418    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379953   -0.021305   16.951641    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633498    7.356870   16.948087    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541260   -0.020376   16.957971    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824075    7.393952   16.956623    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371718   -0.023174   10.008970    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804112    2.448239    9.855585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844720   -0.029687    9.973096    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285333    2.470243    9.961889    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693215    3.304979   12.295831    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.273352    0.820344   12.273260    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218977    3.290715   12.314589    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787307    0.801531   12.313385    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.190871    1.641043   14.636519    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624423    4.110025   14.614048    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707129    1.647280   14.644416    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121106    4.117167   14.658749    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.522123    4.940403   17.079863    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.119522    2.439563   17.108488    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.675652    4.933309   16.931606    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274625    2.465227   16.954511    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213722    4.929866   10.012814    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630995    7.385276   10.034625    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706734    4.926745    9.875048    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133557    7.383717   10.009899    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525285    8.177260   12.321388    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111299    5.747720   12.311711    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059174    8.188907   12.320144    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636032    5.734019   12.319904    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054757    6.540543   14.609303    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481251    9.010303   14.613691    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518400    6.554824   14.635814    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.936528    9.003642   14.613365    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691300   -0.033387   16.947687    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948286    7.395285   16.965193    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868465   -0.021779   16.926477    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102165    7.391092   16.918609    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:53:08  -185.931154  -3.13
iter:   2 20:56:28  -185.840478  -3.32  -2.71
iter:   3 20:59:46  -185.806291c -4.11  -2.96
iter:   4 21:03:03  -185.759965c -4.66  -2.92
iter:   5 21:06:23  -185.756656c -5.15  -3.32
iter:   6 21:09:39  -185.754661c -5.17  -3.45
iter:   7 21:12:56  -185.753942c -5.30  -3.60
iter:   8 21:16:13  -185.753850c -5.84  -3.73
iter:   9 21:19:33  -185.754004c -6.18  -3.82
iter:  10 21:22:53  -185.754656c -6.03  -3.82
iter:  11 21:26:12  -185.753716c -6.04  -3.68
iter:  12 21:29:34  -185.753643c -6.43  -4.06c
iter:  13 21:32:56  -185.753642c -6.91  -4.13c
iter:  14 21:36:16  -185.753607c -7.16  -4.19c
iter:  15 21:39:36  -185.753670c -6.90  -4.25c
iter:  16 21:42:59  -185.753656c -6.84  -4.27c
iter:  17 21:46:20  -185.753558c -7.14  -4.14c
iter:  18 21:49:42  -185.753524c -7.59c -4.51c

Converged after 18 iterations.

Dipole moment: (-25.606153, 8.698042, 0.002525) |e|*Ang

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

Kinetic:       -343.606449
Potential:      +65.454905
External:        +0.000000
XC:             +98.720016
Entropy (-ST):   -3.574969
Local:           -4.534511
--------------------------
Free energy:   -187.541008
Extrapolated:  -185.753524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47605    1.45764
  0   478     -0.46164    1.39883
  0   479     -0.44657    1.33364
  0   480     -0.41610    1.19214

  1   477     -0.39568    1.09221
  1   478     -0.38750    1.05155
  1   479     -0.36811    0.95467
  1   480     -0.36343    0.93135


Fermi level: -0.37718

No gap

Forces in eV/Ang:
  0 Au    0.00205   -0.00191    0.01696
  1 Pd    0.02155    0.01249   -0.00172
  2 Pd   -0.00665    0.00200    0.00804
  3 Pd    0.00028    0.00084    0.01518
  4 Au    0.00139    0.00149    0.03162
  5 Pd    0.00328   -0.01631    0.00095
  6 Au   -0.01037    0.00333    0.01310
  7 Pd    0.01089   -0.00092   -0.00196
  8 Pd   -0.00119   -0.01006    0.01280
  9 Pd    0.00030    0.00196    0.02062
 10 Pd    0.00030   -0.01616    0.00336
 11 Pd    0.00845    0.00570   -0.00164
 12 Pd    0.00828   -0.01212   -0.00214
 13 Au    0.01089   -0.00750   -0.02422
 14 Au   -0.00159    0.00336    0.00527
 15 Pd   -0.00316    0.00390    0.04255
 16 Pd    0.00891   -0.00789    0.01991
 17 Pd   -0.00022   -0.01805    0.00484
 18 Pd    0.00791   -0.00132    0.01409
 19 Pd    0.00434   -0.00109    0.01475
 20 Pd    0.00787   -0.00042   -0.01144
 21 Pd    0.01386    0.00095    0.00325
 22 Pd    0.00361   -0.00845    0.00518
 23 Pd   -0.00068    0.01205    0.00497
 24 Au    0.00090    0.00988   -0.00555
 25 Pd    0.00747    0.00574   -0.01780
 26 Pd    0.01805   -0.00303   -0.00010
 27 Au    0.00234   -0.01259   -0.00693
 28 Pd    0.00777    0.00867   -0.00647
 29 Pd    0.00207    0.00000   -0.02665
 30 Pd   -0.01329    0.00369    0.00222
 31 Pd   -0.00466   -0.00633    0.00842
 32 Pd   -0.00758    0.01218    0.00662
 33 Au   -0.01131    0.01148    0.02051
 34 Pd    0.00919    0.00775   -0.00899
 35 Pd   -0.00350    0.00272   -0.02894
 36 Pd    0.00555    0.00881   -0.00670
 37 Au   -0.00734   -0.01579   -0.00697
 38 Pd   -0.00183    0.01254    0.00674
 39 Pd    0.00150   -0.00310    0.00245
 40 Pd   -0.00094   -0.00270   -0.01402
 41 Pd   -0.00920    0.01844   -0.00662
 42 Au   -0.00253    0.00069   -0.01809
 43 Pd   -0.00917    0.01154   -0.00936
 44 Au   -0.00375   -0.00391    0.00464
 45 Au   -0.01364   -0.00725   -0.02410
 46 Pd   -0.00532   -0.00551   -0.00300
 47 Pd    0.00055   -0.00304   -0.00275
 48 Pd   -0.01347   -0.00274   -0.00511
 49 Pd    0.00697   -0.00311   -0.00521
 50 Au    0.00073   -0.00757    0.01828
 51 Pd   -0.00200   -0.00281    0.00800
 52 Pd   -0.00993   -0.00172   -0.01511
 53 Pd   -0.00037    0.01110    0.02517
 54 Pd   -0.00366    0.00800   -0.01250
 55 Pd   -0.01204    0.00131   -0.00317
 56 Pd   -0.00699   -0.00533   -0.01616
 57 Pd    0.00035    0.00186   -0.00906
 58 Pd   -0.01161    0.01241   -0.00593
 59 Pd   -0.00998   -0.00998   -0.00355
 60 Pd    0.00065    0.00936   -0.01454
 61 Pd   -0.00733    0.01071   -0.00096
 62 Pd   -0.00079   -0.00350   -0.01740
 63 Pd    0.00867   -0.01477   -0.00253

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    63.287    63.287   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    336.241   336.241   1.1% |
Hamiltonian:                                35.590     0.172   0.0% |
 Atomic:                                     4.099     1.828   0.0% |
  XC Correction:                             2.271     2.271   0.0% |
 Calculate atomic Hamiltonians:             23.910    23.910   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 7.280     7.280   0.0% |
LCAO initialization:                       283.775     0.443   0.0% |
 LCAO eigensolver:                          13.482     0.005   0.0% |
  Calculate projections:                     0.229     0.229   0.0% |
  DenseAtomicCorrection:                     0.198     0.198   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           3.491     3.491   0.0% |
  Potential matrix:                          9.347     9.347   0.0% |
  Sum over cells:                            0.187     0.187   0.0% |
 LCAO to grid:                             266.792   266.792   0.9% |
 Set positions (LCAO WFS):                   3.058     0.805   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.628     1.628   0.0% |
  ST tci:                                    0.506     0.506   0.0% |
  mktci:                                     0.115     0.115   0.0% |
PWDescriptor:                                0.740     0.740   0.0% |
Redistribute:                                0.108     0.108   0.0% |
SCF-cycle:                               29818.740   651.682   2.1% ||
 Davidson:                               26427.468  5686.630  18.6% |------|
  Apply H:                                1824.500  1788.755   5.8% |-|
   HMM T:                                   35.745    35.745   0.1% |
  Subspace diag:                          4141.293     0.051   0.0% |
   calc_h_matrix:                         2715.638   832.219   2.7% ||
    Apply H:                              1883.418  1842.543   6.0% |-|
     HMM T:                                 40.875    40.875   0.1% |
   diagonalize:                             72.069    72.069   0.2% |
   rotate_psi:                            1353.536  1353.536   4.4% |-|
  calc. matrices:                         9215.055  5493.587  17.9% |------|
   Apply H:                               3721.468  3647.720  11.9% |----|
    HMM T:                                  73.748    73.748   0.2% |
  diagonalize:                            2793.934  2793.934   9.1% |---|
  rotate_psi:                             2766.056  2766.056   9.0% |---|
 Density:                                 1758.042     0.011   0.0% |
  Atomic density matrices:                   3.880     3.880   0.0% |
  Mix:                                     692.784   692.784   2.3% ||
  Multipole moments:                         0.220     0.220   0.0% |
  Pseudo density:                         1061.147  1061.138   3.5% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              879.029     4.070   0.0% |
  Atomic:                                  115.653    61.725   0.2% |
   XC Correction:                           53.928    53.928   0.2% |
  Calculate atomic Hamiltonians:           581.696   581.696   1.9% ||
  Communicate:                               0.661     0.661   0.0% |
  Poisson:                                   2.215     2.215   0.0% |
  XC 3D grid:                              174.734   174.734   0.6% |
 Orthonormalize:                           102.517     0.003   0.0% |
  calc_s_matrix:                            17.136    17.136   0.1% |
  inverse-cholesky:                          1.394     1.394   0.0% |
  projections:                              55.562    55.562   0.2% |
  rotate_psi_s:                             28.422    28.422   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     116.729   116.729   0.4% |
-------------------------------------------------------------------
Total:                                             30655.213 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:50:38 2023
