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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 12:37:49 2023
Arch:   x86_64
Pid:    81827
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: -13198383.377742

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: 251.95 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au     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 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     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 Au    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 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 Au     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 12:45:13  -236.812515
iter:   2 12:47:47  -219.463597  -1.29  -1.20
iter:   3 12:50:23  -206.375874  -1.45  -1.27
iter:   4 12:53:01  -192.904387  -0.68  -1.34
iter:   5 12:55:36  -198.339582  -1.49  -1.67
iter:   6 12:58:12  -186.217516  -1.97  -1.68
iter:   7 13:00:47  -183.870840  -2.23  -1.85
iter:   8 13:03:21  -183.269568  -2.40  -1.94
iter:   9 13:05:55  -182.850968  -2.53  -2.02
iter:  10 13:08:33  -182.842329c -2.83  -2.11
iter:  11 13:11:09  -182.796727c -3.12  -2.16
iter:  12 13:13:43  -182.422429c -3.02  -2.20
iter:  13 13:16:16  -182.197667  -3.13  -2.30
iter:  14 13:18:51  -182.072042c -3.15  -2.46
iter:  15 13:21:25  -182.017113c -3.74  -2.61
iter:  16 13:23:57  -182.027295c -3.98  -2.68
iter:  17 13:26:31  -182.005193c -4.20  -2.73
iter:  18 13:29:06  -181.968497c -4.15  -2.77
iter:  19 13:31:40  -181.958224c -4.20  -2.96
iter:  20 13:34:14  -181.949806c -4.36  -3.04
iter:  21 13:36:46  -181.948493c -4.92  -3.18
iter:  22 13:39:19  -181.949123c -4.80  -3.23
iter:  23 13:41:48  -181.949056c -5.20  -3.24
iter:  24 13:44:25  -181.944951c -5.30  -3.23
iter:  25 13:46:58  -181.944434c -5.85  -3.36
iter:  26 13:49:36  -181.944191c -5.65  -3.39
iter:  27 13:52:11  -181.944295c -5.54  -3.48
iter:  28 13:54:47  -181.944288c -5.80  -3.57
iter:  29 13:57:24  -181.944947c -5.88  -3.60
iter:  30 14:00:00  -181.943800c -6.07  -3.52
iter:  31 14:02:38  -181.943602c -6.43  -3.74
iter:  32 14:05:15  -181.943601c -6.35  -3.81
iter:  33 14:07:59  -181.943581c -6.47  -3.91
iter:  34 14:10:40  -181.943541c -6.75  -3.99
iter:  35 14:13:19  -181.943758c -6.38  -4.01c
iter:  36 14:16:02  -181.943407c -6.60  -3.83
iter:  37 14:18:43  -181.943309c -6.91  -4.14c
iter:  38 14:21:19  -181.943256c -7.27  -4.23c
iter:  39 14:23:55  -181.943221c -7.65c -4.30c

Converged after 39 iterations.

Dipole moment: (-34.249383, -1.086620, 0.056870) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -315.402117
Potential:      +42.101682
External:        +0.000000
XC:             +97.791702
Entropy (-ST):   -3.615085
Local:           -4.626944
--------------------------
Free energy:   -183.750764
Extrapolated:  -181.943221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51219    1.43958
  0   473     -0.49639    1.37369
  0   474     -0.48764    1.33545
  0   475     -0.46807    1.24598

  1   472     -0.44441    1.13205
  1   473     -0.42714    1.04641
  1   474     -0.42075    1.01448
  1   475     -0.40173    0.91958


Fermi level: -0.41785

No gap

Forces in eV/Ang:
  0 Pd   -0.07296   -0.08985   -0.34415
  1 Pd    0.14143    0.09888   -0.11584
  2 Au    0.13515   -0.06503   -0.61674
  3 Pd    0.08939    0.15610    0.07866
  4 Pd   -0.02781   -0.01169    0.12807
  5 Pd    0.28833    0.14333    0.05837
  6 Pd    0.08746    0.15397    0.02801
  7 Au    0.21114    0.28020    0.23282
  8 Pd   -0.00205    0.36611   -0.05728
  9 Pd    0.13206    0.03374    0.11580
 10 Pd    0.12209    0.23738   -0.03883
 11 Pd   -0.13584    0.06240    0.18175
 12 Pd   -0.01398   -0.12055   -0.24477
 13 Pd    0.00150   -0.06782   -0.26134
 14 Pd    0.05864    0.06872   -0.21836
 15 Pd    0.13874   -0.00205    0.09075
 16 Pd   -0.07937   -0.07574   -0.03101
 17 Pd   -0.12719   -0.03537    0.07260
 18 Pd   -0.05478   -0.08196   -0.09276
 19 Pd    0.19624   -0.29566    0.09113
 20 Pd   -0.04005   -0.07775    0.22501
 21 Au   -0.01055   -0.41607   -0.03460
 22 Pd   -0.08388   -0.15322    0.07588
 23 Pd    0.11392   -0.28195    0.19250
 24 Pd   -0.20555   -0.11091    0.07569
 25 Pd   -0.23637   -0.28730   -0.15951
 26 Au    0.15083    0.09293   -0.46698
 27 Pd    0.21450    0.32969    0.09515
 28 Au   -0.10830   -0.31936    0.64831
 29 Au   -0.21128    0.24853    0.62911
 30 Pd   -0.09456   -0.10915   -0.14693
 31 Pd    0.14708    0.00308    0.10412
 32 Pd   -0.23592   -0.11940    0.06284
 33 Pd   -0.17145   -0.13331   -0.07017
 34 Au   -0.00142   -0.21615   -0.65981
 35 Pd    0.15016    0.24773    0.42584
 36 Au   -0.36021    0.02005    0.20931
 37 Pd   -0.20745    0.06240    0.33465
 38 Pd   -0.16487   -0.01498    0.06210
 39 Pd   -0.10647    0.06712    0.11654
 40 Pd   -0.03093    0.00123   -0.07017
 41 Pd   -0.02279    0.12498    0.26654
 42 Pd    0.03025   -0.00897   -0.05838
 43 Pd   -0.03361   -0.25762   -0.19299
 44 Pd   -0.03037    0.13279   -0.09786
 45 Pd   -0.00420   -0.20190   -0.06395
 46 Pd   -0.04254    0.00957   -0.14371
 47 Au   -0.30876    0.17902   -0.45391
 48 Pd    0.06063    0.13344    0.04941
 49 Au    0.31004    0.15848   -0.45085
 50 Pd    0.07827    0.10166    0.10420
 51 Pd   -0.28375   -0.14931    0.06762
 52 Pd    0.11535    0.06365    0.18666
 53 Pd    0.10328   -0.01837   -0.05414
 54 Pd    0.00307    0.13611    0.36691
 55 Pd    0.07867   -0.30145   -0.37038
 56 Pd    0.16798    0.16185   -0.26047
 57 Pd    0.04867   -0.18188   -0.28155
 58 Pd   -0.05309    0.06316    0.09854
 59 Pd   -0.06641    0.09628   -0.08175
 60 Au    0.25506   -0.08240    0.23958
 61 Pd   -0.03345    0.26196   -0.04745
 62 Au    0.02224   -0.01290    0.47175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694976   -0.008985    9.965585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135180    2.467260    9.988416    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.553315   -0.006503    9.938326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967504    2.472982   10.007866    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374549    3.275327   12.329639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987398    0.833457   12.322670    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548547    3.291893   12.319633    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.142150    0.847144   12.340115    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539596    1.674860   14.627937    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971771    4.098994   14.645245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389538    1.661986   14.629782    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782510    4.101860   14.651841    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213460    4.902689   16.926020    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796244    2.450590   16.924363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964429    2.464244   16.928662    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.553674    4.914539   10.009075    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950628    7.364542    9.996899    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.364611    4.911207   10.007260    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790616    7.363920    9.990724    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.234483    8.161674   12.325945    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792089    5.726093   12.339334    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.376274    8.149633   12.313372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950177    5.718546   12.324420    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.388722    6.524798   14.652916    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.775539    8.999273   14.641235    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.191221    6.524262   14.617714    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.648706    9.019657   14.586968    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398779    0.032969   16.960013    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.622792    7.340180   17.015329    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.518672    0.024853   17.013409    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.786637    7.361201   16.935805    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392038    0.000308   10.010412    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.772502    2.445432   10.006284    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.847598   -0.013331    9.992983    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283365    2.435757    9.934019    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.717287    3.301270   12.359417    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.247487    0.821129   12.337763    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194113    3.282736   12.350298    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779607    0.817626   12.323042    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204212    1.644960   14.645319    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630530    4.095743   14.626648    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699992    1.650746   14.660319    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124062    4.094724   14.627827    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536440    4.888982   16.931198    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117999    2.470651   16.940712    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701852    4.894554   16.944102    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279253    2.458329   16.936126    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.183983    4.932646    9.954609    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639685    7.385460   10.004941    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.733275    4.930593    9.954915    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128863    7.382283   10.010420    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.511426    8.176309   12.323595    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132571    5.740233   12.335499    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062715    8.189403   12.311419    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633930    5.747479   12.353524    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060254    6.522847   14.596627    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487950    9.026549   14.607618    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544667    6.534804   14.605510    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953256    9.016680   14.643520    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695631    0.009628   16.942322    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.984071    7.363876   16.974456    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861398    0.026196   16.945753    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.123261    7.370826   16.997673    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:28:23  -194.924404  -1.36
iter:   2 14:31:03  -206.030607  -1.37  -1.77
iter:   3 14:33:46  -188.813617  -1.79  -1.67
iter:   4 14:36:25  -184.529854  -2.39  -1.94
iter:   5 14:39:07  -182.878633  -2.83  -2.16
iter:   6 14:41:47  -182.579101  -3.21  -2.39
iter:   7 14:44:26  -182.453225c -3.33  -2.52
iter:   8 14:47:09  -182.375182c -3.67  -2.61
iter:   9 14:49:49  -182.355476c -3.60  -2.77
iter:  10 14:52:29  -182.344293c -4.16  -2.90
iter:  11 14:55:06  -182.334909c -4.68  -2.98
iter:  12 14:57:50  -182.331990c -4.93  -3.08
iter:  13 15:00:32  -182.331409c -4.60  -3.13
iter:  14 15:03:13  -182.331349c -4.90  -3.24
iter:  15 15:05:55  -182.329058c -5.14  -3.28
iter:  16 15:08:36  -182.331198c -5.36  -3.42
iter:  17 15:11:16  -182.328808c -5.44  -3.38
iter:  18 15:13:53  -182.327281c -5.62  -3.47
iter:  19 15:16:34  -182.326750c -5.80  -3.63
iter:  20 15:19:18  -182.326784c -6.01  -3.72
iter:  21 15:22:00  -182.326315c -5.96  -3.70
iter:  22 15:24:41  -182.327455c -5.76  -3.85
iter:  23 15:27:22  -182.326348c -6.12  -3.75
iter:  24 15:30:03  -182.326267c -6.54  -3.97
iter:  25 15:32:44  -182.326316c -6.89  -4.10c
iter:  26 15:35:24  -182.326338c -6.98  -4.16c
iter:  27 15:38:02  -182.326379c -7.11  -4.18c
iter:  28 15:40:46  -182.326530c -6.98  -4.25c
iter:  29 15:43:29  -182.326438c -7.19  -4.24c
iter:  30 15:46:12  -182.326468c -7.31  -4.26c
iter:  31 15:48:57  -182.326542c -7.39  -4.43c
iter:  32 15:51:40  -182.326531c -7.58c -4.52c

Converged after 32 iterations.

Dipole moment: (-36.801748, -3.560654, 0.062671) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.541845
Potential:      +52.857230
External:        +0.000000
XC:             +99.798186
Entropy (-ST):   -3.623646
Local:           -4.628279
--------------------------
Free energy:   -184.138354
Extrapolated:  -182.326531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51652    1.42809
  0   473     -0.50199    1.36696
  0   474     -0.49141    1.32029
  0   475     -0.47275    1.23427

  1   472     -0.45238    1.13598
  1   473     -0.43498    1.04980
  1   474     -0.43103    1.03006
  1   475     -0.41298    0.93994


Fermi level: -0.42501

No gap

Forces in eV/Ang:
  0 Pd    0.00125   -0.04051    0.01629
  1 Pd    0.03446    0.00950    0.02133
  2 Au    0.00553    0.01225   -0.19554
  3 Pd    0.01370    0.03485    0.06997
  4 Pd   -0.00101    0.05883    0.08134
  5 Pd    0.02016    0.07952   -0.13695
  6 Pd    0.08032    0.10768   -0.01591
  7 Au   -0.00420   -0.10152   -0.10068
  8 Pd    0.06007    0.05762    0.08050
  9 Pd    0.09414    0.05270    0.07626
 10 Pd    0.02371    0.09228   -0.00976
 11 Pd   -0.10521    0.00645    0.15275
 12 Pd   -0.02155   -0.10512   -0.16041
 13 Pd   -0.00390    0.02546   -0.10737
 14 Pd    0.03839    0.02214   -0.13439
 15 Pd    0.07042    0.02469    0.06413
 16 Pd   -0.06034   -0.03053    0.00487
 17 Pd   -0.07297   -0.00073    0.10703
 18 Pd   -0.03377    0.01336   -0.02365
 19 Pd   -0.02495    0.01704   -0.10068
 20 Pd   -0.01414   -0.15192   -0.00767
 21 Au   -0.02978    0.05480   -0.03095
 22 Pd    0.00233   -0.09451    0.04281
 23 Pd   -0.05898   -0.13394    0.15175
 24 Pd    0.02131   -0.00494    0.04900
 25 Pd    0.00919   -0.00138    0.10587
 26 Au   -0.04447   -0.03679    0.28148
 27 Pd   -0.02184    0.04333   -0.08323
 28 Au   -0.02923    0.03801    0.11321
 29 Au    0.05037   -0.00189    0.16432
 30 Pd    0.04842   -0.02855   -0.09644
 31 Pd    0.03733    0.00207    0.04604
 32 Pd   -0.04200   -0.02651    0.11359
 33 Pd   -0.04347   -0.06656    0.00885
 34 Au   -0.00601    0.03729   -0.16251
 35 Pd   -0.06591    0.10680   -0.05048
 36 Au    0.04154    0.01327   -0.07513
 37 Pd   -0.01507    0.07947   -0.07385
 38 Pd   -0.05472    0.03020    0.00583
 39 Pd   -0.03479    0.07933    0.03665
 40 Pd   -0.05366   -0.03731    0.00509
 41 Pd   -0.03858    0.02172    0.07880
 42 Pd    0.05513    0.01706    0.00525
 43 Pd   -0.03622   -0.07454   -0.17366
 44 Pd   -0.01844    0.07379   -0.02324
 45 Pd    0.00362   -0.07301   -0.09263
 46 Pd   -0.03559    0.03224   -0.04888
 47 Au    0.02883   -0.03179   -0.10031
 48 Pd    0.05117   -0.00445    0.05782
 49 Au   -0.01431    0.01769   -0.10304
 50 Pd    0.04690    0.02442    0.04617
 51 Pd   -0.00752   -0.04672    0.00786
 52 Pd    0.00761   -0.02943   -0.09707
 53 Pd    0.06280   -0.03954   -0.09659
 54 Pd    0.00784   -0.08791   -0.15366
 55 Pd    0.02000    0.01666    0.12761
 56 Pd    0.04456   -0.03196    0.04589
 57 Pd    0.06805    0.00570    0.10926
 58 Pd   -0.01290   -0.07889    0.04777
 59 Pd   -0.05821    0.05792   -0.02017
 60 Au   -0.01569   -0.05677    0.05784
 61 Pd    0.00415    0.04691   -0.03212
 62 Au    0.01559    0.00927    0.07435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694101   -0.014707    9.962605    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140949    2.469682    9.989164    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555802   -0.006053    9.908165    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970258    2.478998   10.016685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374051    3.281662   12.340401    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.993628    0.844231   12.308354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558632    3.305924   12.318265    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.144617    0.839821   12.332227    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546202    1.686307   14.636033    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984003    4.105283   14.655276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393852    1.675473   14.628164    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769004    4.103439   14.671235    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210886    4.889405   16.904905    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795833    2.452461   16.908876    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.969483    2.467643   16.910788    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.563378    4.917238   10.017418    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.942861    7.360119    9.997007    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.354785    4.910635   10.020089    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786125    7.364258    9.986825    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.234452    8.159451   12.316091    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789971    5.708234   12.341610    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.372839    8.149909   12.309474    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.949270    5.705980   12.330202    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383790    6.506089   14.672349    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.775039    8.997187   14.647697    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188954    6.520120   14.627192    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.645889    9.016885   14.611573    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.399345    0.042332   16.952141    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.618060    7.339945   17.036833    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.521302    0.028095   17.040292    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790672    7.356532   16.923114    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398202    0.000579   10.016943    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.764587    2.440846   10.019702    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.840416   -0.022533    9.992987    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.282682    2.436875    9.906910    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712093    3.316505   12.359754    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.247073    0.822873   12.332372    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.189568    3.292380   12.346788    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.771274    0.820754   12.324548    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198891    1.654654   14.650985    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.624174    4.091639   14.626236    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695416    1.654881   14.672723    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130570    4.096484   14.627596    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531972    4.877173   16.909338    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115541    2.480645   16.936787    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702194    4.883687   16.932984    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274731    2.462022   16.928733    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.182880    4.931621    9.937228    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.646178    7.386821   10.012013    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.736000    4.934747    9.937274    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.135130    7.386391   10.016966    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.506656    8.169076   12.325402    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.135013    5.737867   12.327369    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.071086    8.184782   12.299999    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634838    5.739659   12.341647    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063555    6.520502   14.605578    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.495204    9.025266   14.609070    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552859    6.532908   14.613669    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.951094    9.008844   14.650164    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.688280    0.017362   16.938959    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.985879    7.356462   16.984170    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861392    0.035013   16.941547    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.125292    7.371671   17.012434    ( 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 15:55:34  -185.668881  -2.10
iter:   2 15:58:17  -195.034430  -1.82  -2.08
iter:   3 16:00:58  -183.831330  -2.27  -1.81
iter:   4 16:03:37  -182.667017  -3.08  -2.29
iter:   5 16:06:19  -182.439465  -3.61  -2.62
iter:   6 16:09:00  -182.411613c -4.13  -2.91
iter:   7 16:11:43  -182.400378c -4.46  -3.02
iter:   8 16:14:23  -182.394735c -4.46  -3.10
iter:   9 16:17:03  -182.398711c -4.67  -3.19
iter:  10 16:19:41  -182.391361c -4.92  -3.18
iter:  11 16:22:25  -182.388667c -5.19  -3.32
iter:  12 16:25:08  -182.388254c -5.72  -3.45
iter:  13 16:27:51  -182.387549c -5.67  -3.51
iter:  14 16:30:33  -182.387433c -5.59  -3.59
iter:  15 16:33:18  -182.388161c -5.96  -3.65
iter:  16 16:35:58  -182.387516c -5.93  -3.65
iter:  17 16:38:39  -182.387085c -6.14  -3.68
iter:  18 16:41:24  -182.387343c -6.23  -3.82
iter:  19 16:44:10  -182.386950c -6.33  -3.84
iter:  20 16:46:55  -182.386882c -6.34  -3.96
iter:  21 16:49:43  -182.387500c -6.21  -4.03c
iter:  22 16:52:23  -182.386831c -6.56  -3.96
iter:  23 16:55:04  -182.386816c -6.87  -4.16c
iter:  24 16:57:49  -182.386883c -6.96  -4.30c
iter:  25 17:00:31  -182.386832c -7.40c -4.36c

Converged after 25 iterations.

Dipole moment: (-37.342648, -4.475604, 0.064126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.106181
Potential:      +54.101499
External:        +0.000000
XC:            +100.085004
Entropy (-ST):   -3.622911
Local:           -4.655698
--------------------------
Free energy:   -184.198288
Extrapolated:  -182.386832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51989    1.42616
  0   473     -0.50530    1.36464
  0   474     -0.49336    1.31177
  0   475     -0.47516    1.22748

  1   472     -0.45609    1.13536
  1   473     -0.44035    1.05743
  1   474     -0.43504    1.03092
  1   475     -0.41770    0.94431


Fermi level: -0.42885

No gap

Forces in eV/Ang:
  0 Pd   -0.01383   -0.00163    0.02058
  1 Pd    0.00068    0.00781    0.04071
  2 Au    0.00554    0.01547   -0.11226
  3 Pd   -0.00421    0.00275    0.00851
  4 Pd    0.02382    0.02672    0.07642
  5 Pd   -0.06840   -0.03721    0.00748
  6 Pd   -0.02072   -0.02970    0.04435
  7 Au    0.01839    0.00123   -0.02292
  8 Pd    0.01607   -0.04847   -0.02916
  9 Pd    0.03326    0.03130    0.04288
 10 Pd   -0.03086   -0.05550   -0.07468
 11 Pd   -0.03865    0.02699    0.05007
 12 Pd   -0.00793   -0.03845   -0.03460
 13 Pd   -0.02324    0.02578    0.03206
 14 Pd    0.02873    0.01825   -0.02468
 15 Pd   -0.00027    0.01843   -0.01178
 16 Pd   -0.02206   -0.01283    0.00835
 17 Pd    0.00435    0.01045    0.05310
 18 Pd   -0.01761   -0.01125   -0.00453
 19 Pd    0.00594    0.03863   -0.00943
 20 Pd   -0.00250   -0.01186    0.00746
 21 Au   -0.01576   -0.02678    0.05771
 22 Pd    0.03774    0.04694    0.08405
 23 Pd   -0.02789   -0.01615    0.04242
 24 Pd    0.03338    0.02836   -0.00143
 25 Pd    0.06157    0.03736   -0.01699
 26 Au   -0.02301   -0.00130    0.05429
 27 Pd   -0.01332    0.00175   -0.04686
 28 Au    0.02181    0.00034    0.07996
 29 Au   -0.00262    0.01140    0.09917
 30 Pd    0.02723    0.00020   -0.01169
 31 Pd   -0.00865    0.00148   -0.02331
 32 Pd    0.01042    0.00717    0.07242
 33 Pd    0.01497   -0.00175    0.01368
 34 Au   -0.00556    0.00657   -0.06121
 35 Pd   -0.02195   -0.02471   -0.08619
 36 Au    0.02207    0.05529   -0.03986
 37 Pd    0.01636   -0.00525   -0.08421
 38 Pd    0.04012    0.01849    0.06005
 39 Pd    0.01190    0.01038   -0.10502
 40 Pd   -0.02395    0.00542   -0.07033
 41 Pd    0.00558   -0.01721   -0.08310
 42 Pd    0.01465    0.00988   -0.09519
 43 Pd   -0.01148   -0.01054   -0.05836
 44 Pd    0.00157   -0.00884    0.02869
 45 Pd   -0.02150    0.01227   -0.04281
 46 Pd   -0.02784    0.01765    0.03462
 47 Au    0.00839   -0.02512   -0.06894
 48 Pd    0.01844   -0.01315    0.00117
 49 Au   -0.00397   -0.01210   -0.08179
 50 Pd    0.02441   -0.02354   -0.03165
 51 Pd    0.06930   -0.00700    0.05006
 52 Pd   -0.02164   -0.01516   -0.02987
 53 Pd   -0.04909   -0.00410    0.09203
 54 Pd   -0.00579   -0.02066   -0.08898
 55 Pd   -0.00710    0.04724    0.08059
 56 Pd   -0.02191   -0.03203    0.03560
 57 Pd    0.00566    0.03324    0.07460
 58 Pd    0.01697   -0.04523   -0.01997
 59 Pd   -0.01293    0.01566    0.01261
 60 Au   -0.02628   -0.02248    0.06905
 61 Pd    0.00247   -0.00931    0.00131
 62 Au   -0.00952    0.00630    0.03315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691849   -0.016984    9.962945    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.143318    2.471757    9.993988    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.557753   -0.004249    9.882796    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970911    2.481755   10.020711    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376742    3.286845   12.353604    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988148    0.843438   12.305159    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559458    3.307088   12.323441    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.148438    0.838813   12.327880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550186    1.685169   14.634665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.992327    4.111190   14.664061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391804    1.673597   14.618288    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759612    4.107492   14.683999    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209071    4.880164   16.893294    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792839    2.455960   16.907156    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.974791    2.471191   16.901487    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.566813    4.920329   10.018835    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.937477    7.356904    9.997955    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.351861    4.911621   10.030824    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.782376    7.362658    9.984731    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.235920    8.162436   12.312280    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788867    5.701055   12.344074    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.369807    8.145105   12.315299    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953346    5.707395   12.342640    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379274    6.497351   14.684219    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778239    8.999644   14.649767    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194989    6.522398   14.627362    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.642758    9.016234   14.623986    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398680    0.046635   16.944316    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.618914    7.338707   17.055701    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.520976    0.031429   17.063094    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.794907    7.354727   16.917262    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.399559    0.000856   10.016434    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.762583    2.439890   10.032968    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.839441   -0.026045    9.994415    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.281782    2.437209    9.888619    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.708370    3.319006   12.350805    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.248315    0.830318   12.326597    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.189429    3.294892   12.336572    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.773086    0.823932   12.332669    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198346    1.659132   14.640153    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619166    4.091070   14.617146    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.694631    1.654478   14.667214    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134471    4.098206   14.615531    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529069    4.871313   16.894758    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114874    2.483085   16.938775    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699622    4.881145   16.924073    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.269754    2.465361   16.930229    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.182416    4.928879    9.921711    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.650659    7.386112   10.014491    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.737508    4.935110    9.920100    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.140346    7.385110   10.015431    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.512708    8.165451   12.332399    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133513    5.735514   12.321914    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.067943    8.182803   12.307715    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634409    5.735247   12.328424    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063976    6.524494   14.616862    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.495328    9.021527   14.612930    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556228    6.535757   14.624307    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952336    9.001111   14.650082    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.684200    0.022009   16.939189    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.984142    7.351120   16.996565    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861568    0.037527   16.940255    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.124814    7.372657   17.022798    ( 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 17:04:30  -182.941202  -2.62
iter:   2 17:07:11  -184.224540  -2.66  -2.50
iter:   3 17:09:53  -183.060139  -2.95  -2.20
iter:   4 17:12:32  -182.435303  -3.69  -2.41
iter:   5 17:15:12  -182.420981  -4.54  -3.09
iter:   6 17:17:53  -182.418342c -4.89  -3.23
iter:   7 17:20:34  -182.416219c -5.20  -3.30
iter:   8 17:23:16  -182.414058c -4.87  -3.39
iter:   9 17:25:58  -182.417078c -5.40  -3.58
iter:  10 17:28:39  -182.413467c -5.61  -3.46
iter:  11 17:31:20  -182.412807c -5.89  -3.69
iter:  12 17:33:59  -182.413161c -6.13  -3.78
iter:  13 17:36:37  -182.412617c -6.07  -3.85
iter:  14 17:39:16  -182.412502c -6.23  -3.93
iter:  15 17:42:01  -182.413155c -6.41  -4.02c
iter:  16 17:44:40  -182.412477c -6.58  -3.89
iter:  17 17:47:19  -182.412332c -6.65  -4.09c
iter:  18 17:49:59  -182.412434c -6.43  -4.29c
iter:  19 17:52:42  -182.412299c -7.16  -4.49c
iter:  20 17:55:24  -182.412312c -7.55c -4.57c

Converged after 20 iterations.

Dipole moment: (-37.392237, -5.105961, 0.065437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.822405
Potential:      +55.475188
External:        +0.000000
XC:            +100.414600
Entropy (-ST):   -3.613639
Local:           -4.672877
--------------------------
Free energy:   -184.219131
Extrapolated:  -182.412312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52099    1.42150
  0   473     -0.50778    1.36572
  0   474     -0.49465    1.30750
  0   475     -0.47676    1.22445

  1   472     -0.45822    1.13484
  1   473     -0.44202    1.05459
  1   474     -0.43600    1.02453
  1   475     -0.41985    0.94385


Fermi level: -0.43109

No gap

Forces in eV/Ang:
  0 Pd    0.00343    0.00651    0.02853
  1 Pd   -0.01709   -0.00096    0.01605
  2 Au   -0.00977   -0.00245   -0.03673
  3 Pd   -0.00875   -0.00548    0.01294
  4 Pd   -0.01451   -0.01518    0.02038
  5 Pd   -0.03525   -0.06597    0.00455
  6 Pd   -0.00432   -0.03098    0.02255
  7 Au   -0.00826   -0.01798   -0.02554
  8 Pd   -0.02333   -0.05337   -0.00205
  9 Pd   -0.03461   -0.02449    0.00225
 10 Pd   -0.02041   -0.07316   -0.02393
 11 Pd    0.03698    0.00401   -0.02753
 12 Pd    0.01256    0.03560    0.02576
 13 Pd   -0.01831   -0.01604    0.03158
 14 Pd    0.00769   -0.00669    0.02007
 15 Pd   -0.02259   -0.00705   -0.00358
 16 Pd    0.02041    0.00822    0.02247
 17 Pd    0.03229    0.00396    0.03049
 18 Pd    0.00562   -0.00155    0.02445
 19 Pd   -0.01216    0.02530   -0.00153
 20 Pd    0.04575    0.06815    0.00804
 21 Au    0.04422    0.00627    0.03317
 22 Pd   -0.01392    0.03475    0.04249
 23 Pd    0.03532    0.08020    0.01756
 24 Pd    0.02082    0.02241   -0.00002
 25 Pd    0.04581    0.03843   -0.05530
 26 Au   -0.03255   -0.00243    0.00721
 27 Pd   -0.00740   -0.01423   -0.00855
 28 Au    0.00843   -0.00151    0.04227
 29 Au   -0.01167    0.00820    0.03157
 30 Pd    0.01152    0.02460    0.01979
 31 Pd   -0.01344   -0.01020    0.00553
 32 Pd    0.01999    0.01098    0.02899
 33 Pd    0.01968    0.02481    0.02721
 34 Au    0.00547   -0.00717   -0.03411
 35 Pd    0.00083   -0.04623   -0.08667
 36 Au    0.03712    0.00250   -0.03440
 37 Pd    0.01972    0.00211   -0.05042
 38 Pd    0.02242   -0.04659    0.00792
 39 Pd    0.01731   -0.01751   -0.03429
 40 Pd    0.01372    0.01504   -0.07647
 41 Pd    0.01680   -0.00623   -0.06178
 42 Pd   -0.03033   -0.01348   -0.06476
 43 Pd   -0.02358    0.02204    0.01963
 44 Pd   -0.00168   -0.03575   -0.01182
 45 Pd   -0.00924    0.02329   -0.03144
 46 Pd   -0.00638   -0.01307   -0.00214
 47 Au   -0.00171    0.00055   -0.03781
 48 Pd   -0.00572   -0.00417   -0.01725
 49 Au   -0.00209   -0.01872   -0.05210
 50 Pd   -0.01572   -0.01506   -0.00338
 51 Pd    0.01076    0.02222    0.02237
 52 Pd   -0.02437    0.02568    0.00720
 53 Pd   -0.01961    0.01345    0.07441
 54 Pd   -0.00289    0.02141   -0.02984
 55 Pd   -0.01881    0.01474    0.00177
 56 Pd   -0.01973   -0.01417    0.02429
 57 Pd   -0.05265    0.02647    0.02286
 58 Pd    0.02915    0.01286    0.00480
 59 Pd    0.00663   -0.01499   -0.00175
 60 Au   -0.00745    0.01803    0.05072
 61 Pd    0.00132   -0.01791   -0.01607
 62 Au   -0.00860    0.00351    0.02676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691557   -0.017499    9.966617    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142465    2.472490    9.997704    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.557295   -0.003904    9.867034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970264    2.482529   10.024661    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375652    3.287291   12.361496    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982522    0.835996   12.302881    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560380    3.305142   12.327703    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.148675    0.835019   12.322071    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549250    1.679138   14.635080    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.991868    4.110616   14.668204    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389016    1.665174   14.612050    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759891    4.109385   14.686674    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209815    4.880327   16.890571    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789527    2.455258   16.908914    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977987    2.471787   16.899129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.566086    4.920709   10.019803    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.937533    7.356479   10.001166    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.353963    4.912384   10.039580    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781431    7.362088    9.986811    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.234633    8.166552   12.309583    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794168    5.705397   12.345956    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.374134    8.144843   12.320849    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.952747    5.710795   12.352541    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381710    6.502830   14.692410    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781991    9.003090   14.651160    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202606    6.527732   14.621670    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.637140    9.015289   14.632235    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.397421    0.047039   16.939754    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.619736    7.338378   17.069064    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.519896    0.033700   17.076985    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798268    7.356830   16.916521    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398914   -0.000338   10.017743    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.763722    2.440521   10.042383    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.840892   -0.024996    9.998401    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.282125    2.436716    9.875765    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706553    3.315582   12.336652    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.253709    0.833100   12.319560    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.191507    3.297113   12.326270    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.775579    0.819328   12.336286    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199808    1.659432   14.633103    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618618    4.092299   14.604581    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695980    1.653984   14.658987    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132571    4.097232   14.603583    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.524616    4.871064   16.890209    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114165    2.480410   16.937436    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697706    4.882137   16.915959    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266882    2.465162   16.929576    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.182173    4.927836    9.910301    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.652066    7.385425   10.013895    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.737785    4.933218    9.906319    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.140649    7.383232   10.015287    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.515547    8.166401   12.337565    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130148    5.737740   12.319982    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.065465    8.183350   12.318179    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634022    5.735538   12.318749    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062048    6.527547   14.621972    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.493626    9.018273   14.617624    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551502    6.539927   14.631751    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956222    8.999357   14.651447    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.682925    0.022406   16.938670    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.982677    7.350932   17.007879    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861819    0.036903   16.937298    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.123807    7.373527   17.030875    ( 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 17:59:17  -182.547875  -2.87
iter:   2 18:02:00  -182.532595  -3.43  -2.75
iter:   3 18:04:44  -182.620118c -3.76  -2.85
iter:   4 18:07:25  -182.436116c -4.21  -2.64
iter:   5 18:10:08  -182.432381c -4.95  -3.27
iter:   6 18:12:49  -182.430955c -5.06  -3.40
iter:   7 18:15:32  -182.430350c -5.13  -3.52
iter:   8 18:18:13  -182.430252c -5.60  -3.68
iter:   9 18:20:55  -182.430423c -5.88  -3.78
iter:  10 18:23:36  -182.431429c -5.79  -3.72
iter:  11 18:26:17  -182.429547c -5.96  -3.66
iter:  12 18:29:00  -182.429347c -6.32  -3.99
iter:  13 18:31:37  -182.429356c -6.69  -4.07c
iter:  14 18:34:18  -182.429220c -6.94  -4.12c
iter:  15 18:37:02  -182.429187c -6.79  -4.19c
iter:  16 18:39:42  -182.429366c -6.83  -4.21c
iter:  17 18:42:23  -182.429117c -7.07  -4.14c
iter:  18 18:45:05  -182.429077c -7.31  -4.42c
iter:  19 18:47:45  -182.429139c -7.56c -4.50c

Converged after 19 iterations.

Dipole moment: (-37.420913, -5.504304, 0.064125) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -332.899247
Potential:      +56.345505
External:        +0.000000
XC:            +100.598621
Entropy (-ST):   -3.605679
Local:           -4.671179
--------------------------
Free energy:   -184.231979
Extrapolated:  -182.429139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52178    1.41998
  0   473     -0.50913    1.36655
  0   474     -0.49632    1.30983
  0   475     -0.47802    1.22495

  1   472     -0.45998    1.13779
  1   473     -0.44269    1.05215
  1   474     -0.43661    1.02181
  1   475     -0.42046    0.94111


Fermi level: -0.43225

No gap

Forces in eV/Ang:
  0 Pd    0.00980   -0.00534   -0.00203
  1 Pd   -0.00096   -0.00594   -0.01074
  2 Au   -0.00488   -0.00585   -0.00135
  3 Pd   -0.00130   -0.00519    0.02134
  4 Pd   -0.00936   -0.01941    0.00839
  5 Pd   -0.00722   -0.04691   -0.00206
  6 Pd    0.00295   -0.02069    0.00338
  7 Au    0.01502    0.00308   -0.00961
  8 Pd   -0.02993   -0.02760    0.00555
  9 Pd   -0.03001   -0.01542   -0.00686
 10 Pd    0.00059   -0.02962    0.00734
 11 Pd    0.03654   -0.00954   -0.04678
 12 Pd    0.02340    0.03913    0.00761
 13 Pd    0.00142   -0.02223   -0.00625
 14 Pd   -0.00936   -0.01045    0.02032
 15 Pd   -0.00614   -0.00755    0.02004
 16 Pd    0.02280    0.00583    0.04340
 17 Pd    0.01638   -0.00341    0.03694
 18 Pd    0.01123    0.00119    0.02001
 19 Pd    0.01688    0.02021   -0.01340
 20 Pd    0.02617    0.03646    0.00718
 21 Au    0.01095   -0.00417    0.01271
 22 Pd   -0.01676    0.01887    0.02841
 23 Pd    0.02388    0.05018    0.00899
 24 Pd    0.01008    0.02352    0.01953
 25 Pd    0.02079    0.01065   -0.01133
 26 Au   -0.01837   -0.00529   -0.00169
 27 Pd   -0.00538   -0.01601    0.02055
 28 Au   -0.00255    0.00388    0.01383
 29 Au   -0.00725    0.00340    0.00726
 30 Pd    0.01092    0.02629    0.02528
 31 Pd   -0.00715   -0.01008    0.02234
 32 Pd    0.00341    0.00371    0.00919
 33 Pd    0.00182    0.01227    0.01876
 34 Au   -0.00251   -0.00880   -0.02985
 35 Pd    0.01366   -0.01556   -0.06876
 36 Au   -0.00218   -0.01518    0.00386
 37 Pd   -0.00046   -0.00559   -0.02022
 38 Pd    0.01002   -0.03464   -0.00670
 39 Pd    0.00843   -0.01201   -0.00649
 40 Pd    0.01501    0.00266   -0.04289
 41 Pd    0.00409    0.00821   -0.02887
 42 Pd   -0.03278   -0.01871   -0.02051
 43 Pd   -0.03224    0.01271    0.02642
 44 Pd   -0.01206   -0.01589   -0.03646
 45 Pd   -0.00409   -0.00242   -0.03359
 46 Pd    0.00148   -0.00966   -0.04255
 47 Au   -0.00445    0.01073   -0.01673
 48 Pd   -0.00531    0.00477   -0.01145
 49 Au   -0.00107   -0.00080   -0.02075
 50 Pd   -0.01853    0.00017    0.02581
 51 Pd    0.00063    0.02018    0.00955
 52 Pd   -0.02091    0.01926    0.00216
 53 Pd   -0.00677    0.00777    0.02655
 54 Pd    0.01831    0.02718   -0.02737
 55 Pd   -0.01948   -0.00265   -0.01694
 56 Pd   -0.00602   -0.00122    0.02069
 57 Pd   -0.03263    0.00662    0.01063
 58 Pd    0.01217    0.02824    0.00985
 59 Pd    0.01031   -0.00731   -0.00378
 60 Au   -0.00097    0.02507    0.01808
 61 Pd   -0.00043   -0.00505   -0.01565
 62 Au   -0.00829    0.00175    0.02258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692635   -0.019519    9.968239    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142693    2.472306    9.998916    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.556705   -0.004210    9.851964    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969950    2.482798   10.031782    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374232    3.285725   12.370613    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977117    0.824251   12.299822    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561943    3.301318   12.331560    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152474    0.832921   12.315847    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544809    1.671209   14.636359    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988960    4.109480   14.671604    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387376    1.655877   14.607823    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.763556    4.109616   14.683617    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213809    4.884451   16.886749    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787463    2.452044   16.907623    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.979355    2.471220   16.898578    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.565918    4.920504   10.024599    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.939930    7.356327   10.010847    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.356738    4.912390   10.053781    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781859    7.361722    9.990724    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.237332    8.173174   12.304264    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800926    5.711173   12.348626    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377024    8.143137   12.327121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950630    5.715726   12.365815    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385490    6.511392   14.701733    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.786627    9.009649   14.656161    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211660    6.532830   14.617807    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.630091    9.013467   14.640860    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395452    0.045547   16.938793    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.619775    7.338983   17.083059    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.518395    0.036112   17.091410    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803263    7.361969   16.918731    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.397821   -0.002623   10.022458    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.764187    2.441132   10.052544    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.841450   -0.023566   10.004085    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.281529    2.435306    9.858959    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706760    3.312372   12.314775    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.256461    0.833711   12.315013    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.192333    3.298169   12.314549    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.778823    0.812031   12.338946    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201713    1.659023   14.625875    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619436    4.092961   14.588690    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696905    1.655203   14.648792    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.127115    4.093960   14.591215    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515749    4.871367   16.888090    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.111372    2.477338   16.930658    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695406    4.881128   16.903246    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.264311    2.464420   16.921730    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.181454    4.928292    9.897541    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.653225    7.385695   10.012523    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.737883    4.932348    9.891294    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139073    7.382150   10.019710    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.518750    8.169323   12.343573    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124386    5.741385   12.317348    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062526    8.184249   12.329338    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.637128    5.738842   12.304689    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057812    6.529799   14.625215    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.491954    9.015294   14.624972    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544743    6.543914   14.640741    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960472    9.001106   14.654029    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.682820    0.022818   16.937752    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.981131    7.353670   17.019852    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861943    0.036521   16.932619    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121782    7.374566   17.041632    ( 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 18:51:41  -182.774908  -2.64
iter:   2 18:54:20  -183.622587  -2.87  -2.55
iter:   3 18:57:01  -182.822510  -3.14  -2.30
iter:   4 18:59:43  -182.454148  -3.93  -2.52
iter:   5 19:02:22  -182.446202c -4.65  -3.13
iter:   6 19:05:01  -182.443402c -4.88  -3.24
iter:   7 19:07:42  -182.442100c -5.05  -3.36
iter:   8 19:10:24  -182.441602c -5.18  -3.49
iter:   9 19:13:05  -182.441385c -5.56  -3.64
iter:  10 19:15:47  -182.441328c -5.74  -3.75
iter:  11 19:18:27  -182.441633c -5.70  -3.76
iter:  12 19:21:08  -182.440834c -6.00  -3.66
iter:  13 19:23:35  -182.440413c -6.37  -3.93
iter:  14 19:25:56  -182.440395c -6.63  -4.04c
iter:  15 19:29:11  -182.440308c -6.72  -4.10c
iter:  16 19:32:04  -182.440248c -6.70  -4.20c
iter:  17 19:35:15  -182.440141c -6.92  -4.24c
iter:  18 19:38:09  -182.440185c -7.17  -4.25c
iter:  19 19:41:04  -182.440099c -7.22  -4.41c
iter:  20 19:43:47  -182.440156c -7.33  -4.51c
iter:  21 19:46:46  -182.440147c -7.45c -4.57c

Converged after 21 iterations.

Dipole moment: (-37.413838, -5.696172, 0.063222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -332.483966
Potential:      +55.922724
External:        +0.000000
XC:            +100.598345
Entropy (-ST):   -3.597499
Local:           -4.678500
--------------------------
Free energy:   -184.238896
Extrapolated:  -182.440147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52294    1.41994
  0   473     -0.50998    1.36513
  0   474     -0.49825    1.31327
  0   475     -0.47990    1.22831

  1   472     -0.46201    1.14197
  1   473     -0.44370    1.05135
  1   474     -0.43760    1.02092
  1   475     -0.42151    0.94054


Fermi level: -0.43342

No gap

Forces in eV/Ang:
  0 Pd    0.00891   -0.00032   -0.01427
  1 Pd    0.00675   -0.00935   -0.05157
  2 Au   -0.00300   -0.00527    0.01508
  3 Pd    0.00199   -0.01211    0.01661
  4 Pd   -0.00265   -0.02533   -0.00768
  5 Pd    0.03565    0.00163    0.01784
  6 Pd    0.00505    0.00066   -0.00819
  7 Au   -0.01414   -0.00092    0.00367
  8 Pd    0.00077    0.00898    0.00282
  9 Pd   -0.01720   -0.00599   -0.00107
 10 Pd   -0.00094    0.00870    0.03294
 11 Pd    0.02263   -0.00588   -0.04099
 12 Pd    0.01390    0.02266   -0.01016
 13 Pd    0.01431   -0.01026   -0.03542
 14 Pd   -0.02162   -0.01354    0.01110
 15 Pd    0.00164   -0.00277    0.03323
 16 Pd    0.00754    0.00043    0.03882
 17 Pd    0.00176   -0.00407    0.03224
 18 Pd    0.01968    0.00431    0.00749
 19 Pd    0.00727   -0.00804    0.01049
 20 Pd    0.01554    0.00747    0.00947
 21 Au    0.02279    0.02246    0.01468
 22 Pd   -0.01831   -0.01297    0.01424
 23 Pd    0.01498    0.00537   -0.00171
 24 Pd   -0.01112   -0.00037   -0.00683
 25 Pd   -0.01981   -0.01128    0.00132
 26 Au    0.01262    0.00144   -0.01301
 27 Pd   -0.00524   -0.01386    0.04924
 28 Au    0.00370    0.00984   -0.00173
 29 Au    0.00494    0.00136   -0.00194
 30 Pd   -0.00490    0.01823    0.03422
 31 Pd   -0.00064   -0.00874    0.01749
 32 Pd   -0.00776   -0.00543   -0.02206
 33 Pd   -0.00386   -0.00131   -0.00284
 34 Au   -0.00105   -0.01057   -0.01425
 35 Pd    0.00515    0.00313   -0.02393
 36 Au    0.00672   -0.00728    0.00292
 37 Pd    0.00136   -0.00476    0.00569
 38 Pd   -0.01963   -0.00870   -0.00731
 39 Pd   -0.00968   -0.00739    0.00884
 40 Pd    0.00969   -0.00004   -0.03877
 41 Pd   -0.00976    0.01029   -0.01904
 42 Pd   -0.01708   -0.00370   -0.00011
 43 Pd   -0.01994    0.00603    0.02742
 44 Pd   -0.01257   -0.00255   -0.03674
 45 Pd   -0.00498   -0.00401   -0.01390
 46 Pd    0.00252   -0.00425   -0.05993
 47 Au    0.00287    0.01205   -0.00266
 48 Pd   -0.00539    0.01131   -0.02748
 49 Au   -0.00079    0.00412   -0.01977
 50 Pd   -0.00937    0.01378    0.03430
 51 Pd   -0.02691    0.00317    0.01490
 52 Pd    0.00224    0.00265    0.01758
 53 Pd    0.01715    0.00259   -0.00667
 54 Pd    0.00957    0.01308    0.00692
 55 Pd   -0.00417   -0.01042   -0.03377
 56 Pd   -0.00117    0.00363    0.00301
 57 Pd   -0.01228   -0.00952   -0.00572
 58 Pd   -0.00475    0.02248    0.00969
 59 Pd    0.00925   -0.00191    0.00361
 60 Au    0.00601    0.01872   -0.00569
 61 Pd   -0.00412   -0.00192    0.00412
 62 Au   -0.00950   -0.00069    0.01857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694016   -0.020174    9.967697    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.143433    2.471112    9.993459    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.556040   -0.004771    9.847071    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969931    2.481288   10.036551    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373577    3.282217   12.373873    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978584    0.819484   12.301067    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562865    3.299526   12.332563    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151905    0.831655   12.313467    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543516    1.668498   14.636870    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985923    4.108520   14.673226    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386061    1.652451   14.609441    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767476    4.109328   14.677853    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216894    4.888500   16.883918    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788107    2.449902   16.903381    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977517    2.469459   16.899621    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.565851    4.920276   10.030283    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.941561    7.356246   10.019346    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358240    4.912066   10.063691    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.784340    7.362045    9.993179    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.238937    8.175201   12.303591    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.805622    5.714462   12.350805    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.381200    8.145463   12.332155    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.947947    5.716576   12.373562    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.388570    6.515492   14.705438    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787476    9.012372   14.656896    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213470    6.534075   14.616048    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.628639    9.012933   14.643356    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.393768    0.043080   16.943948    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.620652    7.340607   17.088832    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.518532    0.037218   17.097501    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804834    7.366261   16.923843    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.397116   -0.004586   10.026014    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.763740    2.440857   10.054411    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.841567   -0.023051   10.006088    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.281193    2.433627    9.850507    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707048    3.310929   12.302266    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.259167    0.833743   12.312780    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.193288    3.297958   12.309569    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.778099    0.808297   12.339729    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201426    1.657959   14.622918    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620727    4.093369   14.576766    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696170    1.656603   14.641246    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123066    4.092434   14.585220    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.509861    4.872352   16.890219    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108842    2.475534   16.923988    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693638    4.880703   16.896322    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.263327    2.463751   16.911904    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.181842    4.929552    9.891749    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.653130    7.386959   10.008410    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.737599    4.932177    9.882214    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.137534    7.383088   10.025120    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.517430    8.170825   12.348340    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122223    5.742941   12.318256    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062977    8.184928   12.334044    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639245    5.741386   12.299185    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055603    6.530115   14.623311    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.490745    9.014103   14.628638    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540510    6.544801   14.644411    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961801    9.003977   14.655942    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.683822    0.022779   16.938066    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.980860    7.356823   17.024488    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861518    0.035784   16.931442    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.119694    7.374955   17.048179    ( 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 19:51:41  -182.553412  -3.09
iter:   2 19:54:32  -182.609749  -3.39  -2.78
iter:   3 19:57:28  -182.626511c -3.74  -2.75
iter:   4 20:00:23  -182.448105c -4.29  -2.66
iter:   5 20:03:14  -182.446175c -5.07  -3.40
iter:   6 20:05:42  -182.445632c -5.33  -3.49
iter:   7 20:08:13  -182.445273c -5.49  -3.61
iter:   8 20:11:27  -182.445109c -5.67  -3.75
iter:   9 20:14:05  -182.444959c -6.08  -3.89
iter:  10 20:16:49  -182.445912c -6.14  -3.95
iter:  11 20:19:15  -182.444830c -6.25  -3.78
iter:  12 20:21:48  -182.444730c -6.55  -4.08c
iter:  13 20:24:39  -182.444721c -6.71  -4.16c
iter:  14 20:27:22  -182.444693c -7.03  -4.22c
iter:  15 20:30:11  -182.444626c -7.21  -4.28c
iter:  16 20:32:56  -182.444798c -7.05  -4.36c
iter:  17 20:35:51  -182.444630c -7.19  -4.21c
iter:  18 20:38:28  -182.444576c -7.26  -4.48c
iter:  19 20:41:01  -182.444610c -7.65c -4.61c

Converged after 19 iterations.

Dipole moment: (-37.307734, -5.535884, 0.062422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -332.453465
Potential:      +55.898702
External:        +0.000000
XC:            +100.585510
Entropy (-ST):   -3.594179
Local:           -4.678268
--------------------------
Free energy:   -184.241700
Extrapolated:  -182.444610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52411    1.42263
  0   473     -0.51016    1.36370
  0   474     -0.49923    1.31538
  0   475     -0.48100    1.23112

  1   472     -0.46318    1.14523
  1   473     -0.44431    1.05186
  1   474     -0.43843    1.02248
  1   475     -0.42225    0.94167


Fermi level: -0.43393

No gap

Forces in eV/Ang:
  0 Pd    0.00154   -0.00573   -0.01778
  1 Pd    0.01212   -0.00516   -0.04766
  2 Au    0.00364    0.00164    0.02787
  3 Pd    0.00240   -0.00997    0.00378
  4 Pd    0.00549   -0.00772   -0.00863
  5 Pd    0.01577    0.02581    0.02191
  6 Pd   -0.00612   -0.00363   -0.01281
  7 Au    0.01440    0.02026   -0.00323
  8 Pd    0.01011    0.02078   -0.00660
  9 Pd    0.00063    0.00521    0.01036
 10 Pd    0.00116    0.02945    0.04516
 11 Pd   -0.00274   -0.00591   -0.01895
 12 Pd    0.00621    0.00185   -0.02092
 13 Pd    0.01426    0.00667   -0.03370
 14 Pd   -0.02082   -0.00370    0.00701
 15 Pd    0.00484    0.00326    0.02612
 16 Pd    0.00177   -0.00387    0.03503
 17 Pd   -0.00696   -0.00116    0.01855
 18 Pd    0.00573    0.00200    0.00438
 19 Pd    0.01637   -0.01094    0.01314
 20 Pd   -0.01093   -0.01745   -0.00316
 21 Au   -0.00974   -0.00194   -0.00435
 22 Pd    0.00768   -0.01077    0.00762
 23 Pd   -0.00762   -0.02651    0.00097
 24 Pd   -0.00467   -0.00753    0.00822
 25 Pd   -0.02756   -0.00967    0.02852
 26 Au    0.01496    0.00114    0.00213
 27 Pd   -0.00186   -0.00222    0.04353
 28 Au   -0.00213    0.00377   -0.01777
 29 Au    0.00338   -0.00077   -0.01269
 30 Pd   -0.00465    0.00716    0.01731
 31 Pd   -0.00020   -0.00170    0.00281
 32 Pd   -0.00599   -0.00401   -0.03328
 33 Pd   -0.00107   -0.00910   -0.00913
 34 Au   -0.00581   -0.00419   -0.00150
 35 Pd    0.00905    0.01583   -0.01238
 36 Au   -0.02183   -0.00490   -0.00582
 37 Pd   -0.00342   -0.01094   -0.00104
 38 Pd   -0.00399    0.01772   -0.00353
 39 Pd   -0.01749   -0.00709   -0.00098
 40 Pd    0.00036    0.00007   -0.00838
 41 Pd   -0.00701    0.00454   -0.00248
 42 Pd    0.00604    0.00210    0.01839
 43 Pd   -0.00708   -0.00013    0.01392
 44 Pd   -0.01070    0.00700   -0.02505
 45 Pd   -0.00922   -0.00362   -0.00161
 46 Pd    0.00179    0.00706   -0.04688
 47 Au    0.00238   -0.00057    0.01031
 48 Pd    0.00045    0.00857   -0.01711
 49 Au    0.00609    0.00804   -0.00369
 50 Pd    0.00357    0.00586    0.02334
 51 Pd   -0.00381    0.00036    0.01253
 52 Pd    0.00887   -0.01787    0.00475
 53 Pd    0.00807   -0.00569   -0.02720
 54 Pd    0.00602    0.00233    0.00031
 55 Pd    0.00255   -0.00586   -0.01282
 56 Pd   -0.00015    0.00703    0.01066
 57 Pd    0.01185   -0.01490    0.00656
 58 Pd   -0.01785    0.00601    0.00566
 59 Pd    0.00898    0.01109    0.00070
 60 Au   -0.00022    0.00131   -0.02468
 61 Pd   -0.00585    0.00345    0.01618
 62 Au   -0.00087   -0.00775    0.00359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694906   -0.020796    9.965530    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144868    2.469782    9.984922    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555993   -0.004873    9.850455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970039    2.479000   10.038568    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373848    3.279266   12.373312    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981032    0.820200   12.305120    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562028    3.297635   12.331324    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.153059    0.833822   12.312333    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543884    1.669398   14.635969    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983820    4.108203   14.674589    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385399    1.653977   14.616209    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769754    4.108307   14.671778    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219134    4.891379   16.881412    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790211    2.449647   16.898131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.973755    2.467959   16.902038    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.565807    4.920364   10.035581    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.943008    7.356038   10.027368    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358617    4.911812   10.069435    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786446    7.362486    9.995096    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.241438    8.174689   12.305588    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.806562    5.714876   12.351157    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.382303    8.146540   12.333839    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.947633    5.716082   12.377287    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.389407    6.515198   14.706035    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787224    9.012561   14.657804    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.210749    6.533665   14.618259    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.630034    9.012988   14.643408    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392774    0.041189   16.952190    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.620981    7.341839   17.087673    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.518922    0.037366   17.096733    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804607    7.369303   16.928980    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.396445   -0.005688   10.027590    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.763291    2.440492   10.050044    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.841931   -0.023403   10.005806    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.280427    2.432323    9.848378    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.708579    3.311422   12.295400    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.257837    0.832866   12.311178    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.193606    3.296067   12.307565    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.777595    0.808582   12.339311    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199342    1.655989   14.621554    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621781    4.093828   14.570617    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695250    1.657551   14.637154    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121678    4.091935   14.585153    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.506723    4.873536   16.894321    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106558    2.475014   16.918090    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.691739    4.880764   16.893884    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.263448    2.464057   16.902091    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.182414    4.930098    9.891694    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.652711    7.388520   10.004002    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.738071    4.932820    9.878920    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136881    7.384035   10.030093    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.516356    8.171976   12.351761    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122359    5.741566   12.319822    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063949    8.184792   12.333055    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640767    5.743224   12.297775    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054825    6.529558   14.620179    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.489816    9.014585   14.631441    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539569    6.543385   14.646218    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960252    9.006507   14.657236    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.685832    0.023640   16.938418    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.980660    7.358823   17.022703    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860588    0.035364   16.933207    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.118615    7.374068   17.050538    ( 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 20:44:49  -182.461925  -3.41
iter:   2 20:47:40  -182.493094  -4.03  -3.19
iter:   3 20:50:19  -182.471333c -4.36  -2.99
iter:   4 20:53:22  -182.448200c -4.94  -3.10
iter:   5 20:56:46  -182.447685c -5.41  -3.65
iter:   6 21:00:07  -182.447627c -5.70  -3.75
iter:   7 21:03:20  -182.447417c -5.86  -3.85
iter:   8 21:06:35  -182.447358c -5.95  -3.99
iter:   9 21:09:50  -182.447365c -6.39  -4.14c
iter:  10 21:12:52  -182.447565c -6.59  -4.12c
iter:  11 21:16:31  -182.447360c -6.78  -4.13c
iter:  12 21:19:27  -182.447399c -6.74  -4.30c
iter:  13 21:22:47  -182.447425c -7.13  -4.43c
iter:  14 21:25:49  -182.447422c -7.45c -4.53c

Converged after 14 iterations.

Dipole moment: (-37.080785, -5.242386, 0.062168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -332.159649
Potential:      +55.670320
External:        +0.000000
XC:            +100.517141
Entropy (-ST):   -3.594554
Local:           -4.677957
--------------------------
Free energy:   -184.244699
Extrapolated:  -182.447422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52528    1.42687
  0   473     -0.51045    1.36439
  0   474     -0.49936    1.31537
  0   475     -0.48175    1.23401

  1   472     -0.46367    1.14695
  1   473     -0.44465    1.05286
  1   474     -0.43886    1.02396
  1   475     -0.42276    0.94355


Fermi level: -0.43406

No gap

Forces in eV/Ang:
  0 Pd   -0.00165   -0.00822   -0.00917
  1 Pd    0.00325    0.00439   -0.02708
  2 Au    0.00541   -0.00227    0.01890
  3 Pd    0.00410    0.00233   -0.00947
  4 Pd    0.00394    0.00629   -0.00330
  5 Pd    0.00784    0.02246    0.01656
  6 Pd   -0.00137    0.01051   -0.01013
  7 Au   -0.00067    0.00188   -0.00472
  8 Pd    0.01250    0.01117   -0.00562
  9 Pd    0.01640    0.00907    0.01584
 10 Pd   -0.00284    0.01993    0.01954
 11 Pd   -0.02012    0.00291    0.01022
 12 Pd   -0.00779   -0.01925   -0.01039
 13 Pd    0.00642    0.02301   -0.00463
 14 Pd   -0.00920    0.00691    0.00554
 15 Pd    0.01047    0.00800    0.00073
 16 Pd   -0.00859   -0.00861   -0.00121
 17 Pd   -0.01234    0.00272   -0.01046
 18 Pd   -0.00634   -0.00036   -0.00445
 19 Pd    0.00511   -0.00798    0.01588
 20 Pd   -0.01263   -0.02182   -0.00636
 21 Au   -0.00457    0.00436    0.00324
 22 Pd    0.01658   -0.01369    0.00340
 23 Pd   -0.01378   -0.03059    0.00905
 24 Pd   -0.00164   -0.00852   -0.00221
 25 Pd   -0.01581    0.00123    0.01886
 26 Au    0.01082    0.00192    0.01026
 27 Pd    0.00104    0.00796    0.01817
 28 Au   -0.00409   -0.00174   -0.01164
 29 Au   -0.00057   -0.00097   -0.00741
 30 Pd   -0.00677   -0.00693    0.00051
 31 Pd    0.00283    0.00478   -0.00497
 32 Pd   -0.00337   -0.00096   -0.02497
 33 Pd   -0.00181   -0.01799   -0.01534
 34 Au    0.00121    0.00649    0.00252
 35 Pd   -0.00153    0.00960    0.00337
 36 Au    0.00077    0.00181   -0.00907
 37 Pd   -0.00094    0.00022   -0.01081
 38 Pd   -0.01108    0.02193   -0.00078
 39 Pd   -0.00752   -0.00298   -0.00966
 40 Pd   -0.00841    0.00186    0.00650
 41 Pd   -0.00145   -0.01221   -0.00725
 42 Pd    0.02007    0.00868    0.01616
 43 Pd    0.00962   -0.00587    0.00160
 44 Pd   -0.00481    0.00766    0.00445
 45 Pd   -0.01101    0.00145    0.01384
 46 Pd   -0.00268    0.01178   -0.00366
 47 Au    0.00370   -0.00540    0.01050
 48 Pd    0.00130   -0.00151   -0.00239
 49 Au    0.00453    0.00514   -0.00030
 50 Pd    0.01840   -0.00331   -0.00097
 51 Pd    0.00166   -0.00938    0.01065
 52 Pd    0.01176   -0.01574   -0.00076
 53 Pd   -0.00162   -0.00247   -0.01899
 54 Pd   -0.00729   -0.00790   -0.00143
 55 Pd    0.00683    0.00431    0.00633
 56 Pd   -0.00714    0.00131    0.00862
 57 Pd    0.01643   -0.00682    0.00738
 58 Pd   -0.00754   -0.00937   -0.00208
 59 Pd   -0.00143    0.01530    0.00083
 60 Au   -0.00025   -0.00985   -0.01697
 61 Pd    0.00015    0.00644    0.02091
 62 Au    0.00074   -0.00666   -0.00324

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    83.320    83.319   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    368.237   368.237   1.2% |
Hamiltonian:                                45.543     0.191   0.0% |
 Atomic:                                     6.490     4.429   0.0% |
  XC Correction:                             2.061     2.061   0.0% |
 Calculate atomic Hamiltonians:             29.050    29.050   0.1% |
 Communicate:                                0.144     0.144   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.123     0.123   0.0% |
 XC 3D grid:                                 9.542     9.542   0.0% |
LCAO initialization:                       272.746     0.379   0.0% |
 LCAO eigensolver:                           9.614     0.004   0.0% |
  Calculate projections:                     0.109     0.109   0.0% |
  DenseAtomicCorrection:                     0.099     0.099   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           0.951     0.951   0.0% |
  Potential matrix:                          8.356     8.356   0.0% |
  Sum over cells:                            0.078     0.078   0.0% |
 LCAO to grid:                             260.639   260.639   0.8% |
 Set positions (LCAO WFS):                   2.114     0.458   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.219     1.219   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.732     0.732   0.0% |
Redistribute:                                0.106     0.106   0.0% |
SCF-cycle:                               30828.647  1483.040   4.7% |-|
 Davidson:                               26168.135  5182.201  16.3% |------|
  Apply H:                                2134.919  2093.292   6.6% |--|
   HMM T:                                   41.627    41.627   0.1% |
  Subspace diag:                          4145.385     0.060   0.0% |
   calc_h_matrix:                         2906.909   828.709   2.6% ||
    Apply H:                              2078.200  2036.842   6.4% |--|
     HMM T:                                 41.358    41.358   0.1% |
   diagonalize:                             73.346    73.346   0.2% |
   rotate_psi:                            1165.071  1165.071   3.7% ||
  calc. matrices:                         9320.262  5130.542  16.2% |-----|
   Apply H:                               4189.720  4106.567  12.9% |----|
    HMM T:                                  83.153    83.153   0.3% |
  diagonalize:                            3137.152  3137.152   9.9% |---|
  rotate_psi:                             2248.216  2248.216   7.1% |--|
 Density:                                 2077.804     0.011   0.0% |
  Atomic density matrices:                   4.269     4.269   0.0% |
  Mix:                                     817.007   817.007   2.6% ||
  Multipole moments:                         0.232     0.232   0.0% |
  Pseudo density:                         1256.285  1256.274   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             1002.425     4.148   0.0% |
  Atomic:                                  119.081    70.436   0.2% |
   XC Correction:                           48.645    48.645   0.2% |
  Calculate atomic Hamiltonians:           648.024   648.024   2.0% ||
  Communicate:                               0.842     0.842   0.0% |
  Poisson:                                   2.222     2.222   0.0% |
  XC 3D grid:                              228.108   228.108   0.7% |
 Orthonormalize:                            97.243     0.004   0.0% |
  calc_s_matrix:                            16.728    16.728   0.1% |
  inverse-cholesky:                          1.447     1.447   0.0% |
  projections:                              51.722    51.722   0.2% |
  rotate_psi_s:                             27.342    27.342   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     134.541   134.541   0.4% |
-------------------------------------------------------------------
Total:                                             31733.873 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 21:26:43 2023
