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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 12:57:35 2023
Arch:   x86_64
Pid:    91557
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: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.23 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:04:47  -239.267880
iter:   2 13:07:28  -222.032180  -1.32  -1.20
iter:   3 13:10:02  -207.233404  -1.34  -1.27
iter:   4 13:12:36  -196.076759  -0.68  -1.36
iter:   5 13:15:16  -200.208343  -1.58  -1.69
iter:   6 13:17:58  -188.576951  -2.04  -1.69
iter:   7 13:20:34  -186.688763  -2.29  -1.85
iter:   8 13:23:13  -186.055077  -2.43  -1.94
iter:   9 13:25:57  -185.669876  -2.50  -2.03
iter:  10 13:28:35  -185.657977c -2.88  -2.12
iter:  11 13:31:15  -185.719643c -3.13  -2.18
iter:  12 13:33:50  -185.235409  -3.07  -2.20
iter:  13 13:36:31  -185.026755  -3.19  -2.30
iter:  14 13:39:07  -184.914174c -3.22  -2.44
iter:  15 13:41:45  -184.840852c -3.71  -2.57
iter:  16 13:44:27  -184.854557c -3.89  -2.64
iter:  17 13:47:04  -184.825758c -4.07  -2.68
iter:  18 13:49:47  -184.770559c -4.04  -2.74
iter:  19 13:52:30  -184.757054c -4.03  -2.91
iter:  20 13:55:12  -184.747846c -4.33  -3.03
iter:  21 13:57:55  -184.745846c -4.91  -3.16
iter:  22 14:00:36  -184.745455c -4.86  -3.20
iter:  23 14:03:19  -184.749401c -5.14  -3.22
iter:  24 14:06:07  -184.742591c -5.17  -3.20
iter:  25 14:08:55  -184.742122c -5.69  -3.37
iter:  26 14:11:44  -184.741887c -5.64  -3.42
iter:  27 14:14:27  -184.741412c -5.62  -3.53
iter:  28 14:17:09  -184.741327c -5.82  -3.65
iter:  29 14:19:53  -184.742168c -6.02  -3.70
iter:  30 14:22:37  -184.741082c -6.18  -3.67
iter:  31 14:25:19  -184.741026c -6.56  -3.88
iter:  32 14:28:02  -184.741019c -6.36  -3.95
iter:  33 14:30:38  -184.740941c -6.43  -4.07c
iter:  34 14:33:07  -184.740913c -6.93  -4.17c
iter:  35 14:35:49  -184.741023c -7.02  -4.21c
iter:  36 14:38:33  -184.740828c -7.12  -4.18c
iter:  37 14:41:09  -184.740793c -7.09  -4.32c
iter:  38 14:43:42  -184.740769c -7.53c -4.46c

Converged after 38 iterations.

Dipole moment: (-29.596757, -0.561493, 0.002096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -308.571724
Potential:      +40.655831
External:        +0.000000
XC:             +89.141539
Entropy (-ST):   -3.464381
Local:           -4.234225
--------------------------
Free energy:   -186.472960
Extrapolated:  -184.740769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43166    1.42173
  0   476     -0.42805    1.40680
  0   477     -0.40308    1.29759
  0   478     -0.38005    1.18944

  1   475     -0.36908    1.13604
  1   476     -0.34750    1.02898
  1   477     -0.33915    0.98727
  1   478     -0.32268    0.90518


Fermi level: -0.34170

No gap

Forces in eV/Ang:
  0 Pd    0.04545    0.07286    0.07081
  1 Pd    0.08547   -0.03812    0.00893
  2 Pd    0.00927   -0.02104    0.11882
  3 Pd   -0.13010   -0.02420    0.08395
  4 Pd   -0.25052   -0.16191    0.01914
  5 Pd   -0.03578   -0.09751   -0.23835
  6 Pd    0.06585   -0.05576   -0.13729
  7 Pd    0.08370   -0.24416   -0.25222
  8 Au    0.18535   -0.12180   -0.22368
  9 Pd   -0.00084    0.08468   -0.19623
 10 Au    0.21811   -0.03235   -0.00321
 11 Pd    0.01520   -0.04401   -0.04846
 12 Au    0.19027   -0.00902    0.42158
 13 Pd    0.08652   -0.20035    0.05424
 14 Au   -0.01397    0.02546    0.46343
 15 Pd    0.13554   -0.14625    0.23313
 16 Pd   -0.06211   -0.25990   -0.10196
 17 Au    0.18081    0.15774   -0.65274
 18 Pd   -0.01839   -0.07178   -0.22663
 19 Pd    0.15510    0.09996   -0.06080
 20 Pd    0.08209    0.13811    0.04422
 21 Au    0.14967    0.22250    0.03906
 22 Pd    0.12142    0.35090    0.19866
 23 Au   -0.20788   -0.20059    0.24714
 24 Pd   -0.00563    0.25470    0.04714
 25 Pd    0.00359   -0.31743   -0.06075
 26 Pd    0.10334    0.21260   -0.06894
 27 Pd    0.00396   -0.32513   -0.07142
 28 Pd    0.01074   -0.10511    0.02473
 29 Pd    0.08170    0.13757   -0.10430
 30 Pd    0.06168   -0.25037    0.07868
 31 Pd    0.01353    0.26693   -0.07041
 32 Pd   -0.12370   -0.00220    0.07207
 33 Au   -0.12256   -0.09210   -0.60893
 34 Pd    0.06655    0.07993    0.00185
 35 Pd    0.13974   -0.09905   -0.17037
 36 Au    0.22355    0.13896   -0.22199
 37 Pd   -0.04750   -0.33023   -0.07411
 38 Au    0.03516   -0.09838    0.18119
 39 Pd   -0.01282   -0.29458    0.08778
 40 Pd   -0.02308   -0.12536    0.08435
 41 Pd    0.00757    0.19151    0.09089
 42 Au   -0.38098   -0.23364   -0.00783
 43 Pd   -0.04778    0.42426   -0.18499
 44 Au   -0.09043    0.18405    0.48052
 45 Au   -0.10195   -0.02612    0.80463
 46 Pd   -0.05516    0.14667   -0.02224
 47 Pd   -0.15427   -0.07372    0.07002
 48 Pd    0.14328    0.20220   -0.20074
 49 Pd   -0.10686   -0.00316    0.07873
 50 Pd   -0.05483    0.00157   -0.06041
 51 Au   -0.21989    0.00308   -0.46668
 52 Pd   -0.08427    0.31488    0.37085
 53 Pd   -0.10634    0.00268    0.22138
 54 Pd   -0.10971    0.04057    0.21537
 55 Pd    0.15085    0.30966    0.09489
 56 Pd   -0.00588    0.04427   -0.09085
 57 Pd    0.07928   -0.15575   -0.04449
 58 Pd   -0.09994    0.17434   -0.07933
 59 Pd   -0.08695   -0.12717   -0.05126
 60 Pd   -0.07578   -0.22446    0.05517
 61 Pd   -0.01939    0.24123   -0.07399
 62 Pd   -0.00038   -0.04788   -0.08354
 63 Pd   -0.09008    0.13681   -0.10829

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706816    0.007286   10.007081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129583    2.453560   10.000893    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540728   -0.002104   10.011882    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945555    2.454952   10.008395    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352277    3.260305   12.318747    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954987    0.809373   12.292998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546385    3.270920   12.303103    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129406    0.794708   12.291611    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.558335    1.626068   14.611297    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958481    4.104088   14.614042    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.399140    1.635013   14.633344    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797613    4.091219   14.628819    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.233885    4.913842   16.992655    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804746    2.437337   16.955922    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375932    4.917290   16.996841    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972119    2.442747   16.973811    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533590    4.888754    9.989804    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.976646    7.387890    9.934726    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375490    4.907566    9.977337    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811604    7.382112    9.993920    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223068    8.205052   12.321254    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.811060    5.756118   12.320739    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389472    8.226331   12.336698    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937777    5.713809   12.341547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376767    6.578462   14.638380    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796453    8.978621   14.627590    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225192    6.574253   14.626771    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634018    8.977851   14.626523    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378403   -0.010511   16.952971    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641792    7.385873   16.940068    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545969   -0.025037   16.958366    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797447    7.398809   16.943457    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364960   -0.000220   10.007207    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783838    2.448162    9.939107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871398    0.007993   10.000185    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297482    2.447467    9.982963    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.724627    3.290392   12.294634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278757    0.786101   12.309421    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.218375    3.266658   12.334952    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794812    0.789666   12.325611    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212550    1.625712   14.642100    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634379    4.114771   14.642754    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.664173    1.614884   14.632882    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116258    4.138046   14.615166    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.530757    4.933149   16.998550    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110842    2.454760   17.030961    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696755    4.929411   16.948274    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268081    2.450000   16.957499    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229186    4.934964    9.979926    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.622936    7.371800   10.007873    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696789    4.914901    9.993959    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099047    7.372425    9.953332    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531373    8.222728   12.353917    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110402    5.734136   12.338970    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041416    8.195297   12.338370    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648707    5.764834   12.326322    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051799    6.557419   14.624580    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479080    8.994789   14.629216    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529806    6.570427   14.625732    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949870    8.997647   14.628540    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694694   -0.022446   16.956015    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956626    7.396239   16.943099    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864705   -0.004788   16.942144    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112028    7.385797   16.939669    ( 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 14:47:41  -193.234018  -1.48
iter:   2 14:50:23  -187.692489  -1.77  -1.88
iter:   3 14:52:55  -188.778960  -2.39  -2.17
iter:   4 14:55:27  -185.757273  -2.76  -2.03
iter:   5 14:58:06  -185.270730  -3.30  -2.35
iter:   6 15:00:48  -185.166808  -3.26  -2.57
iter:   7 15:03:31  -185.109754c -3.70  -2.66
iter:   8 15:06:09  -185.078948c -3.68  -2.80
iter:   9 15:08:42  -185.073830c -4.19  -2.96
iter:  10 15:11:25  -185.069566c -4.71  -3.05
iter:  11 15:14:08  -185.064714c -4.71  -3.12
iter:  12 15:16:49  -185.066645c -4.86  -3.22
iter:  13 15:19:25  -185.065072c -4.95  -3.29
iter:  14 15:21:55  -185.066376c -5.36  -3.39
iter:  15 15:24:39  -185.064898c -5.43  -3.41
iter:  16 15:27:25  -185.062990c -5.44  -3.51
iter:  17 15:30:09  -185.062290c -5.61  -3.71
iter:  18 15:32:48  -185.062413c -5.96  -3.81
iter:  19 15:35:30  -185.061993c -6.38  -3.93
iter:  20 15:38:07  -185.062183c -6.40  -3.97
iter:  21 15:40:51  -185.062134c -6.47  -4.02c
iter:  22 15:43:46  -185.062091c -6.53  -4.07c
iter:  23 15:46:34  -185.062080c -7.06  -4.21c
iter:  24 15:49:20  -185.062205c -7.21  -4.27c
iter:  25 15:52:08  -185.062093c -7.30  -4.31c
iter:  26 15:54:57  -185.062248c -7.28  -4.33c
iter:  27 15:57:46  -185.062228c -7.53c -4.37c

Converged after 27 iterations.

Dipole moment: (-31.074742, -1.010449, 0.002912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -323.891103
Potential:      +53.373516
External:        +0.000000
XC:             +91.439948
Entropy (-ST):   -3.471522
Local:           -4.248829
--------------------------
Free energy:   -186.797989
Extrapolated:  -185.062228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43637    1.41524
  0   476     -0.43118    1.39354
  0   477     -0.40655    1.28476
  0   478     -0.38561    1.18596

  1   475     -0.37293    1.12412
  1   476     -0.35197    1.01994
  1   477     -0.34333    0.97673
  1   478     -0.33015    0.91106


Fermi level: -0.34798

No gap

Forces in eV/Ang:
  0 Pd    0.04360    0.03115   -0.02049
  1 Pd    0.04415   -0.04990   -0.07344
  2 Pd    0.00664   -0.03210   -0.02646
  3 Pd   -0.05219   -0.02567   -0.02343
  4 Pd    0.07326   -0.09268   -0.13651
  5 Pd    0.03713   -0.06172   -0.04916
  6 Pd   -0.04467   -0.10915   -0.04197
  7 Pd    0.00723    0.00624    0.00382
  8 Au   -0.14703   -0.00510    0.10761
  9 Pd   -0.01867    0.03045    0.22905
 10 Au    0.00366   -0.09520    0.03074
 11 Pd    0.00036    0.11273    0.13036
 12 Au   -0.02278    0.05650    0.20173
 13 Pd    0.03533   -0.05982    0.04889
 14 Au    0.02774    0.02201    0.17572
 15 Pd    0.00264   -0.05655    0.02919
 16 Pd   -0.03094   -0.00982   -0.01442
 17 Au    0.01042   -0.01357   -0.13678
 18 Pd   -0.00424    0.00841   -0.00772
 19 Pd    0.05050    0.06455   -0.00160
 20 Pd    0.04804    0.07137   -0.01719
 21 Au   -0.04603    0.02148   -0.07659
 22 Pd   -0.05050   -0.04044   -0.06346
 23 Au    0.01006    0.21252   -0.20945
 24 Pd   -0.01252   -0.01864    0.08587
 25 Pd    0.03092    0.03653    0.00631
 26 Pd    0.02030   -0.04401    0.08965
 27 Pd    0.05010   -0.01236   -0.00891
 28 Pd    0.00826   -0.05068   -0.03209
 29 Pd    0.04035    0.03589   -0.04426
 30 Pd    0.01503   -0.04405   -0.04369
 31 Pd    0.03373    0.03603   -0.02097
 32 Pd   -0.05089   -0.03156    0.04636
 33 Au    0.01105    0.01369   -0.20996
 34 Pd   -0.00620   -0.01074    0.01213
 35 Pd    0.01248   -0.01539   -0.03996
 36 Au   -0.01949   -0.09549   -0.01132
 37 Pd   -0.00247    0.02128   -0.06733
 38 Au   -0.00766   -0.07008   -0.15114
 39 Pd   -0.03698   -0.00709   -0.08016
 40 Pd   -0.01968   -0.06782    0.02046
 41 Pd    0.00511    0.07944    0.03896
 42 Au    0.13447    0.02804    0.03452
 43 Pd    0.02366   -0.04148    0.14522
 44 Au   -0.01376    0.03914    0.17976
 45 Au   -0.01453   -0.04800    0.20121
 46 Pd    0.01776    0.06509   -0.02614
 47 Pd   -0.03853   -0.05334    0.04516
 48 Pd    0.05674    0.01806   -0.01324
 49 Pd   -0.04793    0.02749    0.05476
 50 Pd   -0.03070    0.02604   -0.05440
 51 Au    0.01247   -0.00732   -0.11451
 52 Pd   -0.00809   -0.08012   -0.14707
 53 Pd    0.00521    0.18723   -0.11220
 54 Pd    0.02943    0.00598   -0.02227
 55 Pd    0.03353    0.06955    0.01002
 56 Pd   -0.00156    0.04219    0.02389
 57 Pd   -0.04867   -0.03669    0.07490
 58 Pd   -0.02099    0.02847    0.11510
 59 Pd   -0.03717   -0.06374    0.03844
 60 Pd   -0.01310   -0.05680    0.00182
 61 Pd   -0.03926    0.07225   -0.04369
 62 Pd   -0.01386   -0.04140   -0.04135
 63 Pd   -0.04682    0.07679   -0.07409

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712283    0.011838   10.005987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135750    2.447526    9.993054    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541598   -0.005930   10.010907    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937799    2.451774   10.007192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356230    3.247641   12.304216    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958450    0.801103   12.283840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542584    3.258164   12.296345    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131532    0.791478   12.287989    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.545321    1.623565   14.619413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956438    4.108752   14.635796    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.403029    1.624148   14.636634    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797896    4.102768   14.642212    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234455    4.919839   17.021328    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809970    2.427629   16.962104    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378723    4.920090   17.023356    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974575    2.434259   16.980715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529234    4.883527    9.986604    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.980672    7.388939    9.909412    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374735    4.907332    9.972870    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.819575    7.390727    9.992772    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229603    8.215019   12.320093    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.808453    5.762013   12.313040    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385926    8.227551   12.332981    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.935543    5.733697   12.322738    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375316    6.580513   14.648467    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799871    8.977511   14.627304    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229053    6.572871   14.635412    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639527    8.971304   14.624412    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379473   -0.017702   16.949879    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647486    7.391977   16.933588    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548589   -0.033831   16.954876    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801329    7.406997   16.940051    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357449   -0.003685   10.013400    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783077    2.448176    9.906542    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871790    0.008104   10.001533    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301075    2.444210    9.975893    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.726086    3.282237   12.289850    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277728    0.783129   12.300917    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.218105    3.257466   12.321425    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790588    0.784180   12.318303    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210041    1.616335   14.645674    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635055    4.126471   14.648443    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.672692    1.614193   14.636508    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118065    4.140328   14.627989    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.527814    4.940349   17.025778    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107630    2.449125   17.065707    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697803    4.938833   16.945077    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261424    2.443023   16.963529    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237646    4.940163    9.975275    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616017    7.374736   10.015085    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692575    4.917756    9.987079    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.096883    7.371678    9.933417    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529145    8.219060   12.343868    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109267    5.754529   12.330319    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042859    8.196597   12.339397    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.654767    5.777349   12.328930    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051535    6.562713   14.625722    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475059    8.988308   14.636644    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525925    6.576312   14.636972    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.944439    8.988684   14.631897    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692057   -0.032212   16.957095    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952049    7.407952   16.937166    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863192   -0.010054   16.936312    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105498    7.396333   16.929883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:01:49  -187.692506  -2.14
iter:   2 16:04:39  -188.328186  -2.17  -2.14
iter:   3 16:07:27  -188.158407  -2.45  -2.11
iter:   4 16:10:13  -185.262715  -3.17  -2.10
iter:   5 16:12:57  -185.163722  -3.91  -2.76
iter:   6 16:16:00  -185.142176c -4.02  -2.94
iter:   7 16:18:43  -185.134787c -4.64  -3.01
iter:   8 16:21:38  -185.126986c -4.44  -3.13
iter:   9 16:24:24  -185.124377c -4.82  -3.29
iter:  10 16:27:03  -185.130102c -5.17  -3.40
iter:  11 16:29:49  -185.123562c -5.48  -3.29
iter:  12 16:32:38  -185.123276c -5.85  -3.48
iter:  13 16:35:24  -185.122552c -5.32  -3.56
iter:  14 16:38:03  -185.123109c -5.87  -3.71
iter:  15 16:40:52  -185.122692c -6.23  -3.78
iter:  16 16:43:42  -185.122946c -6.20  -3.82
iter:  17 16:46:29  -185.122637c -6.16  -3.84
iter:  18 16:49:08  -185.122532c -6.15  -3.83
iter:  19 16:51:54  -185.122250c -6.65  -4.21c
iter:  20 16:54:41  -185.122345c -6.86  -4.30c
iter:  21 16:57:27  -185.122230c -7.25  -4.38c
iter:  22 17:00:12  -185.122293c -7.24  -4.42c
iter:  23 17:03:06  -185.122220c -7.44c -4.46c

Converged after 23 iterations.

Dipole moment: (-30.403803, 0.096602, 0.001932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -329.282976
Potential:      +57.819545
External:        +0.000000
XC:             +92.394841
Entropy (-ST):   -3.473661
Local:           -4.316800
--------------------------
Free energy:   -186.859050
Extrapolated:  -185.122220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44236    1.41826
  0   476     -0.43440    1.38489
  0   477     -0.41034    1.27798
  0   478     -0.39103    1.18675

  1   475     -0.37784    1.12240
  1   476     -0.35637    1.01566
  1   477     -0.34698    0.96873
  1   478     -0.33445    0.90633


Fermi level: -0.35324

No gap

Forces in eV/Ang:
  0 Pd    0.01950    0.00243   -0.05277
  1 Pd   -0.00435   -0.02241   -0.08893
  2 Pd   -0.00212   -0.00843   -0.08466
  3 Pd   -0.00104   -0.01648   -0.07268
  4 Pd    0.04256    0.02502   -0.01678
  5 Pd    0.00472    0.01379    0.08291
  6 Pd    0.01893    0.03540    0.07408
  7 Pd   -0.01374    0.01711    0.04431
  8 Au   -0.00975    0.03473    0.07941
  9 Pd    0.00140    0.02056    0.06920
 10 Au   -0.07716    0.03259   -0.02549
 11 Pd   -0.00030    0.03500    0.05235
 12 Au   -0.01604    0.01850    0.13429
 13 Pd   -0.00123   -0.00106    0.04204
 14 Au    0.00425    0.01092    0.12702
 15 Pd   -0.01729   -0.01946    0.01057
 16 Pd   -0.02396    0.02084   -0.02188
 17 Au    0.00202   -0.00333   -0.10826
 18 Pd    0.01094    0.01124   -0.01349
 19 Pd   -0.00512    0.02534   -0.01937
 20 Pd   -0.01933   -0.00793    0.03592
 21 Au   -0.00953   -0.04485    0.00215
 22 Pd   -0.03410   -0.04938   -0.05581
 23 Au    0.01609   -0.00290   -0.02839
 24 Pd   -0.00949   -0.07742    0.01012
 25 Pd    0.00221    0.03174   -0.03272
 26 Pd   -0.03407   -0.06035    0.03415
 27 Pd   -0.00121    0.07529   -0.02776
 28 Pd   -0.01189    0.00610    0.03110
 29 Pd    0.00440   -0.00588    0.03258
 30 Pd    0.00655    0.01941   -0.01207
 31 Pd    0.01814   -0.02395    0.02857
 32 Pd    0.00426   -0.02183   -0.02637
 33 Au    0.01538    0.01351   -0.13761
 34 Pd   -0.02045   -0.02272   -0.02759
 35 Pd   -0.00005    0.00842   -0.05772
 36 Au   -0.01948    0.02118    0.04121
 37 Pd    0.00799    0.03141    0.02165
 38 Au   -0.03396    0.02279   -0.04750
 39 Pd    0.00327    0.03122   -0.05881
 40 Pd    0.03448    0.01860   -0.05693
 41 Pd   -0.02772   -0.03016   -0.00537
 42 Au    0.02994    0.05058    0.04588
 43 Pd    0.03070   -0.05494    0.07806
 44 Au    0.00511   -0.00118    0.13032
 45 Au   -0.00933   -0.02167    0.11581
 46 Pd    0.01648    0.00464    0.02010
 47 Pd    0.01246   -0.01271    0.01307
 48 Pd    0.01113   -0.01612    0.00517
 49 Pd    0.00363    0.01677   -0.00368
 50 Pd   -0.00948   -0.00187   -0.02634
 51 Au    0.02278    0.00861   -0.09048
 52 Pd   -0.00497   -0.04430   -0.13352
 53 Pd    0.01879    0.01868   -0.06089
 54 Pd    0.06761    0.00883   -0.05566
 55 Pd   -0.02610   -0.05896    0.01036
 56 Pd    0.02363   -0.01478   -0.01300
 57 Pd   -0.01155    0.01342   -0.04550
 58 Pd    0.01637   -0.08000    0.02212
 59 Pd    0.00863    0.02759   -0.05979
 60 Pd    0.01035    0.01677    0.01068
 61 Pd   -0.02107   -0.02125    0.04351
 62 Pd   -0.01044   -0.01238    0.02995
 63 Pd   -0.01251    0.00707    0.03337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717313    0.014395    9.998942    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138115    2.441929    9.978149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541713   -0.008688    9.999941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933819    2.448177    9.997524    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361942    3.245018   12.296380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960224    0.799100   12.289861    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544019    3.257538   12.302745    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131042    0.791006   12.290947    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.540032    1.626478   14.631846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955817    4.113848   14.652395    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395582    1.624032   14.634504    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798059    4.111715   14.654174    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.233696    4.924612   17.053102    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812386    2.422451   16.970478    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380303    4.922805   17.053566    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974057    2.427433   16.986260    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523944    4.882673    9.981804    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.983626    7.389867    9.881027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375788    4.908304    9.967933    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822969    7.398108    9.989364    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230091    8.218719   12.324703    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.807066    5.759696   12.310538    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380718    8.223573   12.325276    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.935547    5.739906   12.313057    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373444    6.572531   14.654071    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801532    8.979381   14.622452    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226650    6.565563   14.642949    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641555    8.976806   14.619439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378371   -0.020354   16.952967    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.650809    7.394429   16.934757    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550870   -0.036220   16.952371    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805361    7.408642   16.942099    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354311   -0.007977   10.012751    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784086    2.449426    9.871654    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869618    0.005600    9.998390    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.303333    2.443450    9.964367    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725420    3.282705   12.292122    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278102    0.784145   12.300013    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.213677    3.256297   12.310867    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789286    0.784399   12.308111    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213519    1.614369   14.639989    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631666    4.128208   14.650515    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.677719    1.619253   14.644014    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122585    4.136472   14.642328    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.526790    4.944143   17.056813    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.104501    2.443857   17.099734    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700080    4.944051   16.946370    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259531    2.438134   16.968071    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243331    4.941285    9.972915    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613131    7.378112   10.017908    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689319    4.918638    9.980489    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.097736    7.372553    9.910662    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527093    8.213619   12.324344    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110682    5.765056   12.320133    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051787    8.198534   12.333679    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.654581    5.776281   12.331917    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054551    6.563090   14.623882    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472419    8.986605   14.633217    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525978    6.569003   14.643862    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942927    8.988071   14.624920    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691942   -0.035179   16.959282    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947318    7.411187   16.940195    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861200   -0.014069   16.937511    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100711    7.402252   16.929833    ( 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 17:07:11  -186.148791  -2.46
iter:   2 17:09:59  -186.357637  -2.54  -2.29
iter:   3 17:12:46  -186.473074c -2.88  -2.33
iter:   4 17:15:29  -185.189036  -3.58  -2.26
iter:   5 17:18:12  -185.171991  -4.36  -2.99
iter:   6 17:21:01  -185.164475c -4.43  -3.09
iter:   7 17:23:48  -185.160065c -4.87  -3.21
iter:   8 17:26:32  -185.158039c -4.93  -3.34
iter:   9 17:29:16  -185.157486c -5.48  -3.47
iter:  10 17:32:05  -185.159622c -5.56  -3.53
iter:  11 17:34:46  -185.156815c -5.63  -3.47
iter:  12 17:37:33  -185.156901c -5.85  -3.66
iter:  13 17:40:21  -185.156257c -5.91  -3.79
iter:  14 17:43:07  -185.156407c -6.44  -3.90
iter:  15 17:46:04  -185.156105c -6.65  -3.96
iter:  16 17:48:52  -185.156215c -6.60  -4.01c
iter:  17 17:51:45  -185.155796c -6.42  -3.99
iter:  18 17:54:29  -185.155828c -6.64  -4.14c
iter:  19 17:57:18  -185.155758c -7.05  -4.31c
iter:  20 18:00:06  -185.155818c -7.12  -4.41c
iter:  21 18:02:52  -185.155751c -7.43c -4.47c

Converged after 21 iterations.

Dipole moment: (-29.980283, 1.228468, 0.001397) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -337.291950
Potential:      +64.499207
External:        +0.000000
XC:             +93.704908
Entropy (-ST):   -3.467117
Local:           -4.334357
--------------------------
Free energy:   -186.889309
Extrapolated:  -185.155751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44709    1.41930
  0   476     -0.43916    1.38611
  0   477     -0.41443    1.27618
  0   478     -0.39491    1.18383

  1   475     -0.38153    1.11848
  1   476     -0.36005    1.01167
  1   477     -0.35140    0.96843
  1   478     -0.33754    0.89946


Fermi level: -0.35772

No gap

Forces in eV/Ang:
  0 Pd   -0.01317   -0.00474   -0.03040
  1 Pd   -0.02243    0.01264   -0.00153
  2 Pd    0.00534    0.01728   -0.03075
  3 Pd    0.02090   -0.00327   -0.01884
  4 Pd    0.00114    0.04626    0.00079
  5 Pd   -0.03523    0.05289    0.02399
  6 Pd    0.02696    0.05504    0.04330
  7 Pd   -0.00895    0.04008    0.00543
  8 Au    0.00185    0.05328    0.04474
  9 Pd    0.02234    0.01496    0.02821
 10 Au    0.02158    0.08545   -0.00207
 11 Pd   -0.00529   -0.04512    0.05063
 12 Au    0.01167   -0.02624    0.04431
 13 Pd   -0.01827    0.02350   -0.01434
 14 Au   -0.01153   -0.01326    0.05732
 15 Pd   -0.00989    0.02778    0.02273
 16 Pd   -0.00403    0.00838   -0.00732
 17 Au    0.00400   -0.00888   -0.05886
 18 Pd    0.00941    0.00271   -0.01453
 19 Pd   -0.02145   -0.01658   -0.00557
 20 Pd   -0.02464   -0.05394    0.01315
 21 Au    0.00188   -0.01956    0.01721
 22 Pd   -0.01829   -0.03773   -0.04680
 23 Au    0.01467   -0.07014    0.02390
 24 Pd   -0.01112   -0.03349    0.00555
 25 Pd   -0.03794   -0.01339   -0.01033
 26 Pd   -0.01402   -0.01811    0.02265
 27 Pd   -0.01486    0.01269   -0.00230
 28 Pd   -0.00869    0.03668    0.01622
 29 Pd   -0.01640   -0.01829    0.02201
 30 Pd   -0.00878    0.02216    0.01090
 31 Pd   -0.00814   -0.02429    0.01983
 32 Pd    0.01598    0.01504   -0.04315
 33 Au    0.00383    0.00431   -0.04708
 34 Pd    0.00108    0.00485   -0.04694
 35 Pd   -0.00163    0.00638   -0.02163
 36 Au    0.01438    0.03649   -0.00059
 37 Pd    0.01678    0.03083    0.00212
 38 Au   -0.02632    0.01267   -0.01697
 39 Pd    0.02511    0.06472   -0.03856
 40 Pd   -0.01995    0.04761   -0.03795
 41 Pd   -0.03743   -0.04496    0.03068
 42 Au   -0.00489    0.03438    0.04381
 43 Pd    0.01285   -0.02202    0.04662
 44 Au    0.00915   -0.03351    0.06239
 45 Au    0.00071    0.01041    0.05248
 46 Pd   -0.00323   -0.03376    0.02380
 47 Pd    0.01025    0.02412   -0.00142
 48 Pd   -0.01778   -0.01267   -0.00044
 49 Pd    0.02397   -0.00471   -0.00664
 50 Pd    0.00790   -0.01345    0.00107
 51 Au    0.00835   -0.00759   -0.06881
 52 Pd    0.02310   -0.01343   -0.06261
 53 Pd    0.00818   -0.07530   -0.01371
 54 Pd    0.01890   -0.01956   -0.05418
 55 Pd   -0.02758   -0.04915    0.00526
 56 Pd    0.00506   -0.02722   -0.02718
 57 Pd    0.03511    0.03502   -0.06911
 58 Pd    0.02196   -0.05462   -0.01943
 59 Pd    0.01439    0.01163   -0.05369
 60 Pd    0.01085    0.01681   -0.00924
 61 Pd    0.00572   -0.03526    0.03117
 62 Pd   -0.00126    0.00900    0.00624
 63 Pd    0.01287   -0.02602    0.04051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.718301    0.015609    9.992025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137089    2.440542    9.971352    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542745   -0.007972    9.991776    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933743    2.445799    9.991456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364991    3.247831   12.290386    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956520    0.804157   12.293005    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547398    3.262171   12.309385    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130084    0.796017   12.291851    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535279    1.634580   14.644372    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958370    4.118742   14.667239    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.397328    1.633734   14.634386    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797401    4.110827   14.668670    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235218    4.923772   17.076409    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811744    2.421926   16.972499    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379820    4.922401   17.077725    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973012    2.427311   16.992923    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520655    4.882435    9.978498    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.986051    7.389043    9.857603    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377303    4.908974    9.963273    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822828    7.400092    9.987242    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228261    8.214440   12.327722    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806177    5.757517   12.310308    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375485    8.216976   12.315030    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937227    5.736721   12.308673    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370879    6.565584   14.659142    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797366    8.977874   14.619411    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224794    6.560218   14.650803    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641405    8.978845   14.617076    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377030   -0.017585   16.955486    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.650840    7.393993   16.936735    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550924   -0.035829   16.952269    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806389    7.407548   16.944793    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.353835   -0.007977   10.007787    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784822    2.450488    9.846089    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869176    0.005528    9.990910    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304632    2.443371    9.955957    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.727577    3.286039   12.291626    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280429    0.788369   12.297921    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208387    3.255501   12.301619    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791487    0.792672   12.297449    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211046    1.618399   14.633567    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625326    4.125053   14.657035    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.680901    1.625767   14.653643    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126333    4.132442   14.656892    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.527109    4.942151   17.082139    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.102877    2.442341   17.126280    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700600    4.943043   16.949442    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258832    2.438419   16.970756    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244559    4.941000    9.971042    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614040    7.379208   10.019598    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688429    4.917669    9.976902    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.098776    7.371522    9.888794    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529313    8.208899   12.306467    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112076    5.762470   12.312695    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057710    8.196581   12.324164    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.651962    5.771802   12.334218    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056152    6.560553   14.619681    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475675    8.989628   14.623979    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528265    6.560191   14.646034    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943227    8.987366   14.615813    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692859   -0.036005   16.958851    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945548    7.409888   16.944206    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860021   -0.015301   16.937349    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099506    7.402878   16.933301    ( 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 18:07:02  -185.954724  -2.57
iter:   2 18:09:53  -185.606173  -2.67  -2.35
iter:   3 18:12:45  -185.604043c -3.38  -2.59
iter:   4 18:15:37  -185.208048c -3.85  -2.48
iter:   5 18:18:25  -185.184381c -4.68  -2.93
iter:   6 18:21:16  -185.176445c -4.49  -3.17
iter:   7 18:24:07  -185.174951c -4.90  -3.35
iter:   8 18:27:00  -185.173961c -5.38  -3.47
iter:   9 18:29:52  -185.174439c -5.80  -3.54
iter:  10 18:32:41  -185.175860c -5.57  -3.57
iter:  11 18:35:34  -185.174007c -5.51  -3.46
iter:  12 18:38:21  -185.173416c -6.04  -3.75
iter:  13 18:41:09  -185.173421c -6.47  -3.89
iter:  14 18:43:43  -185.173226c -6.59  -3.96
iter:  15 18:46:16  -185.173377c -6.31  -4.04c
iter:  16 18:48:56  -185.172997c -6.49  -4.05c
iter:  17 18:51:36  -185.172958c -6.85  -4.04c
iter:  18 18:54:19  -185.172845c -7.13  -4.34c
iter:  19 18:57:01  -185.172855c -7.37  -4.43c
iter:  20 18:59:36  -185.172802c -7.23  -4.48c
iter:  21 19:02:15  -185.172828c -7.53c -4.59c

Converged after 21 iterations.

Dipole moment: (-29.531181, 1.553856, 0.000339) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -342.708338
Potential:      +68.927120
External:        +0.000000
XC:             +94.691348
Entropy (-ST):   -3.460828
Local:           -4.352543
--------------------------
Free energy:   -186.903242
Extrapolated:  -185.172828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45024    1.41729
  0   476     -0.44404    1.39135
  0   477     -0.41800    1.27584
  0   478     -0.39767    1.17959

  1   475     -0.38464    1.11588
  1   476     -0.36336    1.01001
  1   477     -0.35536    0.97001
  1   478     -0.34022    0.89467


Fermi level: -0.36136

No gap

Forces in eV/Ang:
  0 Pd   -0.01654   -0.00944   -0.01128
  1 Pd   -0.01141    0.02403    0.03817
  2 Pd   -0.00056    0.01599    0.02296
  3 Pd    0.01821    0.01238    0.01067
  4 Pd   -0.01828    0.03952    0.01728
  5 Pd   -0.02335    0.02509    0.00907
  6 Pd    0.01900    0.03488    0.02216
  7 Pd   -0.00221    0.00832   -0.00018
  8 Au    0.04144    0.00670    0.00563
  9 Pd    0.02057   -0.00046    0.00093
 10 Au   -0.01609    0.02117   -0.01403
 11 Pd    0.00497   -0.01683    0.00608
 12 Au    0.00198   -0.02133    0.00248
 13 Pd   -0.01253    0.02682   -0.00153
 14 Au   -0.00070   -0.00677    0.02598
 15 Pd   -0.00564    0.03471    0.03472
 16 Pd    0.01760    0.00073   -0.00752
 17 Au   -0.00990   -0.01607   -0.01967
 18 Pd    0.00248   -0.00306   -0.01943
 19 Pd   -0.01376   -0.02605   -0.00221
 20 Pd   -0.01450   -0.02360   -0.00932
 21 Au    0.00746   -0.01772    0.04716
 22 Pd    0.00378   -0.00337   -0.02548
 23 Au    0.00710   -0.05543    0.03525
 24 Pd    0.00648   -0.00367    0.00026
 25 Pd   -0.03054   -0.01428   -0.00680
 26 Pd   -0.00659   -0.00055    0.01226
 27 Pd   -0.00216    0.01089    0.00396
 28 Pd   -0.00258    0.02423   -0.02741
 29 Pd   -0.01032   -0.01614    0.00217
 30 Pd   -0.01437    0.01607    0.01124
 31 Pd   -0.01795   -0.02919    0.01500
 32 Pd    0.01874    0.02461   -0.03101
 33 Au   -0.00200    0.00256    0.00059
 34 Pd    0.01084    0.00951   -0.05113
 35 Pd   -0.00592    0.00754   -0.00014
 36 Au   -0.00345    0.02178    0.02143
 37 Pd    0.02282    0.01530   -0.00394
 38 Au    0.01052    0.03120    0.01231
 39 Pd    0.00125    0.01795   -0.02260
 40 Pd    0.01210    0.02673   -0.00907
 41 Pd   -0.01769   -0.03066    0.01173
 42 Au   -0.03610    0.00613    0.00411
 43 Pd   -0.01484    0.01500    0.00968
 44 Au    0.00068   -0.02089    0.02132
 45 Au    0.00427    0.01254    0.02275
 46 Pd   -0.00495   -0.02751    0.02852
 47 Pd    0.00302    0.01894    0.00690
 48 Pd   -0.02509   -0.00700   -0.00568
 49 Pd    0.02310   -0.01481   -0.00598
 50 Pd    0.00883   -0.00764    0.00316
 51 Au    0.00545   -0.00860   -0.03498
 52 Pd    0.01260    0.00525   -0.01645
 53 Pd    0.00657   -0.06717    0.02003
 54 Pd   -0.00657   -0.00135   -0.02804
 55 Pd   -0.01928   -0.03662    0.00547
 56 Pd    0.00488   -0.01521   -0.01083
 57 Pd    0.02377    0.01312   -0.05135
 58 Pd   -0.00354   -0.00552   -0.02729
 59 Pd    0.00750    0.00775   -0.02456
 60 Pd    0.00158    0.01269   -0.01685
 61 Pd    0.01040   -0.03128    0.00637
 62 Pd    0.00582    0.01609   -0.03235
 63 Pd    0.01709   -0.03275   -0.00418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717006    0.015035    9.988024    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135805    2.442663    9.973205    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542993   -0.006086    9.991844    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935547    2.446441    9.990490    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364607    3.252973   12.289303    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952926    0.808171   12.295108    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550403    3.266967   12.314167    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129510    0.798671   12.292515    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.537733    1.637750   14.650405    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961604    4.120459   14.674747    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394899    1.638047   14.632619    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797925    4.110108   14.675303    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235394    4.921539   17.086301    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810307    2.424718   16.973794    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380018    4.921751   17.090656    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971842    2.431173   16.999814    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521665    4.882561    9.976279    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.985411    7.386381    9.846441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378058    4.908937    9.959254    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.821506    7.398051    9.986238    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226279    8.210998   12.327242    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806261    5.754406   12.315745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373726    8.213862   12.307616    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938929    5.731155   12.309351    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370894    6.562415   14.661671    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792552    8.976341   14.617540    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223395    6.557683   14.655949    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641736    8.981374   14.616696    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376352   -0.014169   16.952143    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649992    7.392069   16.937216    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549200   -0.033902   16.953092    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804770    7.403485   16.947500    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355676   -0.005186   10.002668    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.785026    2.451418    9.835953    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870298    0.006475    9.981926    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304280    2.444273    9.952860    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.727168    3.288736   12.294696    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284201    0.792133   12.296142    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208139    3.258878   12.298562    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791732    0.797411   12.290097    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212136    1.622349   14.630510    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621148    4.120825   14.660734    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.678829    1.629067   14.657443    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125793    4.132428   14.664480    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.527152    4.939261   17.094794    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.102808    2.442872   17.139552    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700432    4.939888   16.953963    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258685    2.440291   16.973083    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.242233    4.940038    9.969691    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616857    7.377945   10.019887    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688943    4.916709    9.975505    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.100182    7.370052    9.876321    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531466    8.206951   12.296602    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113574    5.755236   12.311560    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059250    8.196061   12.317134    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648859    5.766027   12.335750    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057401    6.558263   14.617374    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478997    8.991829   14.615235    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528210    6.556935   14.644554    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943922    8.987653   14.610193    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.693226   -0.035046   16.956522    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945842    7.406002   16.945866    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860259   -0.014037   16.932544    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100846    7.399582   16.932876    ( 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 19:06:16  -185.492569  -2.97
iter:   2 19:09:02  -185.890360  -2.99  -2.56
iter:   3 19:11:39  -185.621961c -3.27  -2.43
iter:   4 19:14:09  -185.187156  -4.02  -2.48
iter:   5 19:16:29  -185.184678c -4.80  -3.26
iter:   6 19:18:49  -185.181153c -5.04  -3.33
iter:   7 19:21:12  -185.179846c -5.17  -3.47
iter:   8 19:23:35  -185.179508c -5.58  -3.63
iter:   9 19:26:00  -185.179376c -6.10  -3.72
iter:  10 19:28:24  -185.179616c -5.91  -3.79
iter:  11 19:30:50  -185.179620c -6.05  -3.74
iter:  12 19:33:15  -185.179162c -6.46  -3.92
iter:  13 19:35:45  -185.179181c -6.81  -4.11c
iter:  14 19:38:13  -185.179108c -6.92  -4.14c
iter:  15 19:40:42  -185.179103c -6.95  -4.25c
iter:  16 19:43:10  -185.178920c -7.04  -4.26c
iter:  17 19:45:39  -185.178966c -7.23  -4.39c
iter:  18 19:48:07  -185.178859c -7.35  -4.47c
iter:  19 19:50:32  -185.178871c -7.73c -4.62c

Converged after 19 iterations.

Dipole moment: (-29.743224, 1.196515, 0.000476) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.672388
Potential:      +71.388344
External:        +0.000000
XC:             +95.187003
Entropy (-ST):   -3.457690
Local:           -4.352984
--------------------------
Free energy:   -186.907716
Extrapolated:  -185.178871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45182    1.41611
  0   476     -0.44623    1.39273
  0   477     -0.41978    1.27547
  0   478     -0.39889    1.17642

  1   475     -0.38630    1.11483
  1   476     -0.36521    1.00992
  1   477     -0.35760    0.97187
  1   478     -0.34195    0.89403


Fermi level: -0.36323

No gap

Forces in eV/Ang:
  0 Pd   -0.00670   -0.00890   -0.00101
  1 Pd   -0.00138    0.01664    0.04864
  2 Pd   -0.00236    0.00405    0.03616
  3 Pd    0.00722    0.01136    0.02174
  4 Pd   -0.00046    0.00139    0.01588
  5 Pd   -0.00257   -0.00746   -0.01298
  6 Pd   -0.00779   -0.00509    0.01340
  7 Pd    0.00325   -0.00715    0.01161
  8 Au   -0.00788   -0.00993   -0.00961
  9 Pd    0.00207    0.00449    0.00445
 10 Au    0.02025   -0.00638   -0.01299
 11 Pd    0.00300   -0.00961   -0.00414
 12 Au    0.00161   -0.00602   -0.01514
 13 Pd   -0.00844    0.00670   -0.00681
 14 Au   -0.00049    0.00038    0.00204
 15 Pd    0.00278    0.01804    0.02734
 16 Pd    0.01924   -0.00171   -0.00401
 17 Au   -0.00867   -0.01156    0.00854
 18 Pd    0.00401    0.00025   -0.00757
 19 Pd   -0.00138   -0.02256    0.00646
 20 Pd    0.00255   -0.00509   -0.00383
 21 Au    0.00120    0.01135    0.02053
 22 Pd    0.00737    0.00491   -0.00554
 23 Au    0.00224    0.00286    0.02220
 24 Pd    0.00085    0.01667    0.00017
 25 Pd   -0.00204   -0.00322   -0.00704
 26 Pd    0.01342    0.02034    0.00221
 27 Pd   -0.00321   -0.02255   -0.00808
 28 Pd    0.00776   -0.00276   -0.03982
 29 Pd   -0.00002   -0.00169   -0.01200
 30 Pd   -0.01315   -0.00440    0.00564
 31 Pd   -0.01138   -0.00724    0.00488
 32 Pd    0.00763    0.01304   -0.01254
 33 Au   -0.00095    0.00320    0.02636
 34 Pd    0.01180    0.00532   -0.02644
 35 Pd   -0.00222    0.00726    0.01362
 36 Au    0.00477   -0.00130    0.01405
 37 Pd   -0.00333   -0.00709   -0.01461
 38 Au    0.00140   -0.00419    0.01443
 39 Pd    0.00250   -0.00063   -0.00617
 40 Pd   -0.01278    0.00140   -0.00833
 41 Pd   -0.00117    0.00805    0.01414
 42 Au    0.00531   -0.01250   -0.00717
 43 Pd   -0.00940    0.01213    0.00215
 44 Au   -0.00122    0.00040   -0.01085
 45 Au   -0.00077   -0.00019   -0.00504
 46 Pd   -0.00740   -0.00866    0.01691
 47 Pd   -0.00017    0.00351    0.01509
 48 Pd   -0.01900    0.00426   -0.00524
 49 Pd    0.01048   -0.01010   -0.00126
 50 Pd    0.00487   -0.00200    0.00876
 51 Au   -0.00144   -0.00433    0.00185
 52 Pd    0.00065    0.01041   -0.00219
 53 Pd   -0.00236   -0.00668    0.01548
 54 Pd   -0.01331   -0.00535   -0.00499
 55 Pd    0.00322    0.01270    0.00459
 56 Pd   -0.01241    0.00673   -0.00651
 57 Pd    0.00336    0.00075   -0.03342
 58 Pd   -0.00306    0.01841   -0.01967
 59 Pd   -0.00026   -0.00763   -0.01441
 60 Pd   -0.00526   -0.00037   -0.01396
 61 Pd    0.00151   -0.00868   -0.01712
 62 Pd    0.00177    0.00230   -0.04163
 63 Pd    0.00993   -0.00865   -0.03129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715853    0.013742    9.987251    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135189    2.445071    9.979125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542722   -0.005206    9.995811    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936988    2.447937    9.992705    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364565    3.254499   12.291378    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952012    0.808297   12.294544    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550092    3.267628   12.316767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129641    0.798560   12.294254    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.537595    1.637281   14.650195    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962409    4.120994   14.675855    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.396328    1.638332   14.630754    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798334    4.108655   14.675446    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235401    4.920351   17.084928    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808912    2.426387   16.973050    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379933    4.921596   17.091713    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971769    2.434171   17.003536    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524164    4.882778    9.975656    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.984051    7.384509    9.846971    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378658    4.909024    9.958095    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.820763    7.394871    9.986871    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225965    8.209494   12.326742    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806378    5.754764   12.319152    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374296    8.213613   12.305795    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.939684    5.730107   12.312348    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371065    6.563476   14.661710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791466    8.976057   14.616502    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224433    6.559393   14.656778    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641264    8.979814   14.615855    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377060   -0.013628   16.947250    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649615    7.391264   16.936259    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547333   -0.033587   16.953891    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803113    7.401530   16.948653    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357168   -0.003189   10.000208    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.785079    2.451999    9.838815    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871714    0.007134    9.977511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.303741    2.445415    9.954239    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.727361    3.289175   12.297142    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284513    0.792301   12.294599    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208267    3.259382   12.299999    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792163    0.798452   12.288412    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211078    1.623520   14.628919    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.620343    4.120506   14.662580    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.679080    1.628405   14.657104    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124625    4.133372   14.665630    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.527185    4.938484   17.094330    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.102898    2.443130   17.139325    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699607    4.938015   16.956695    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258988    2.441247   16.974887    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.239364    4.940020    9.969210    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618778    7.376530   10.019485    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689741    4.916248    9.976515    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.100505    7.369370    9.875583    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531995    8.207665   12.294817    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113683    5.752701   12.313215    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058073    8.195350   12.315268    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648397    5.765831   12.336346    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056258    6.558441   14.616340    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479936    8.992575   14.609937    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528044    6.558138   14.641834    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.944249    8.987274   14.607639    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692843   -0.034423   16.954528    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946214    7.403835   16.944486    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860546   -0.013368   16.927405    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102443    7.397639   16.929716    ( 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 19:54:08  -185.206562  -3.75
iter:   2 19:56:37  -185.280449  -3.97  -3.10
iter:   3 19:59:09  -185.222311c -4.21  -2.84
iter:   4 20:01:43  -185.181994c -4.97  -2.99
iter:   5 20:04:12  -185.181655c -5.69  -3.72
iter:   6 20:06:47  -185.181493c -5.94  -3.83
iter:   7 20:09:30  -185.181401c -6.10  -3.95
iter:   8 20:12:05  -185.181467c -6.30  -4.10c
iter:   9 20:14:41  -185.181369c -6.75  -4.23c
iter:  10 20:17:15  -185.181678c -6.83  -4.28c
iter:  11 20:20:01  -185.181411c -6.88  -4.15c
iter:  12 20:22:32  -185.181375c -7.02  -4.44c
iter:  13 20:24:58  -185.181390c -7.52c -4.59c

Converged after 13 iterations.

Dipole moment: (-29.655682, 0.947112, -0.000616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.055589
Potential:      +70.848379
External:        +0.000000
XC:             +95.101617
Entropy (-ST):   -3.457197
Local:           -4.347200
--------------------------
Free energy:   -186.909989
Extrapolated:  -185.181390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45182    1.41630
  0   476     -0.44626    1.39307
  0   477     -0.41948    1.27432
  0   478     -0.39841    1.17439

  1   475     -0.38619    1.11456
  1   476     -0.36528    1.01052
  1   477     -0.35769    0.97260
  1   478     -0.34198    0.89440


Fermi level: -0.36318

No gap

Forces in eV/Ang:
  0 Pd    0.00939    0.00047    0.00286
  1 Pd    0.00466   -0.00042    0.02768
  2 Pd   -0.00440   -0.00223    0.02049
  3 Pd   -0.00596    0.00280    0.01593
  4 Pd   -0.00252   -0.00242    0.00428
  5 Pd    0.01459   -0.01350   -0.01279
  6 Pd   -0.00305   -0.00646    0.00061
  7 Pd   -0.00392   -0.01219   -0.00361
  8 Au    0.01188   -0.00609    0.01241
  9 Pd   -0.00763   -0.00805    0.00677
 10 Au   -0.01248   -0.00980    0.00524
 11 Pd   -0.00101    0.01342   -0.00445
 12 Au   -0.00657    0.00554   -0.00486
 13 Pd   -0.00156   -0.00773   -0.00062
 14 Au    0.00155    0.00531    0.00490
 15 Pd    0.00264   -0.01037   -0.00116
 16 Pd    0.00770   -0.00379    0.00906
 17 Au   -0.00133   -0.00543    0.01113
 18 Pd    0.00055    0.00166    0.01342
 19 Pd    0.00434   -0.00144    0.00751
 20 Pd    0.00599    0.00631   -0.01103
 21 Au    0.00174    0.00196   -0.00090
 22 Pd    0.00459    0.00786   -0.00179
 23 Au   -0.00118    0.00969   -0.00486
 24 Pd    0.00519    0.00830    0.00669
 25 Pd    0.01151   -0.00441    0.01045
 26 Pd   -0.00077    0.00501    0.00367
 27 Pd   -0.00189   -0.00086    0.00305
 28 Pd    0.00228   -0.01256   -0.02536
 29 Pd    0.00696    0.00892   -0.00313
 30 Pd    0.00372   -0.00792   -0.00358
 31 Pd   -0.00037    0.00391    0.00023
 32 Pd   -0.00485   -0.00092   -0.00088
 33 Au    0.00143    0.00405    0.01886
 34 Pd    0.00422    0.00063   -0.00653
 35 Pd    0.00535    0.00699    0.01976
 36 Au   -0.01128   -0.00411    0.00899
 37 Pd   -0.00843   -0.00605   -0.01269
 38 Au    0.01046    0.00429    0.00348
 39 Pd   -0.00086   -0.01727   -0.01160
 40 Pd    0.01340   -0.00741    0.00709
 41 Pd    0.01050    0.00898    0.00483
 42 Au   -0.01050   -0.00428    0.00152
 43 Pd   -0.00251    0.00834    0.00269
 44 Au   -0.00371    0.00899   -0.00512
 45 Au    0.00148   -0.00437   -0.00533
 46 Pd    0.00105    0.00962    0.00810
 47 Pd   -0.00330   -0.01173    0.00272
 48 Pd    0.00062    0.00214    0.01267
 49 Pd   -0.00382    0.00027    0.00021
 50 Pd   -0.00043   -0.00256    0.01387
 51 Au   -0.00236   -0.00154    0.00996
 52 Pd   -0.00726    0.00494   -0.00666
 53 Pd    0.00061    0.01868   -0.00278
 54 Pd   -0.00280    0.00328   -0.00536
 55 Pd    0.00327    0.00584   -0.00939
 56 Pd   -0.00149    0.00292    0.00991
 57 Pd   -0.01001   -0.01070   -0.00182
 58 Pd   -0.00520    0.01120   -0.00283
 59 Pd   -0.00049   -0.00157    0.00071
 60 Pd   -0.00903   -0.00724   -0.00481
 61 Pd   -0.00632    0.00559   -0.01257
 62 Pd   -0.00290   -0.00663   -0.02226
 63 Pd   -0.00133    0.00847   -0.02369

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    67.203    67.203   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    330.678   330.678   1.2% |
Hamiltonian:                                39.136     0.169   0.0% |
 Atomic:                                     8.212     6.242   0.0% |
  XC Correction:                             1.970     1.970   0.0% |
 Calculate atomic Hamiltonians:             23.447    23.447   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.099     0.099   0.0% |
 XC 3D grid:                                 7.184     7.184   0.0% |
LCAO initialization:                       263.641     0.377   0.0% |
 LCAO eigensolver:                          11.636     0.008   0.0% |
  Calculate projections:                     0.269     0.269   0.0% |
  DenseAtomicCorrection:                     0.130     0.130   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           2.391     2.391   0.0% |
  Potential matrix:                          8.663     8.663   0.0% |
  Sum over cells:                            0.149     0.149   0.0% |
 LCAO to grid:                             249.509   249.509   0.9% |
 Set positions (LCAO WFS):                   2.120     0.488   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.194     1.194   0.0% |
  ST tci:                                    0.355     0.355   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.546     0.546   0.0% |
Redistribute:                                0.102     0.102   0.0% |
SCF-cycle:                               26081.405   922.571   3.4% ||
 Davidson:                               22524.381  4430.241  16.5% |------|
  Apply H:                                1967.460  1933.749   7.2% |--|
   HMM T:                                   33.711    33.711   0.1% |
  Subspace diag:                          3629.957     0.052   0.0% |
   calc_h_matrix:                         2547.918   636.624   2.4% ||
    Apply H:                              1911.294  1876.045   7.0% |--|
     HMM T:                                 35.249    35.249   0.1% |
   diagonalize:                            126.381   126.381   0.5% |
   rotate_psi:                             955.606   955.606   3.6% ||
  calc. matrices:                         8095.623  4273.201  15.9% |-----|
   Apply H:                               3822.423  3754.767  14.0% |-----|
    HMM T:                                  67.656    67.656   0.3% |
  diagonalize:                            2657.998  2657.998   9.9% |---|
  rotate_psi:                             1743.102  1743.102   6.5% |--|
 Density:                                 1671.130     0.010   0.0% |
  Atomic density matrices:                   4.255     4.255   0.0% |
  Mix:                                     672.284   672.284   2.5% ||
  Multipole moments:                         0.232     0.232   0.0% |
  Pseudo density:                          994.348   994.338   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              881.327     3.729   0.0% |
  Atomic:                                  178.915   134.181   0.5% |
   XC Correction:                           44.734    44.734   0.2% |
  Calculate atomic Hamiltonians:           533.723   533.723   2.0% ||
  Communicate:                               0.798     0.798   0.0% |
  Poisson:                                   2.125     2.125   0.0% |
  XC 3D grid:                              162.036   162.036   0.6% |
 Orthonormalize:                            81.996     0.004   0.0% |
  calc_s_matrix:                            13.198    13.198   0.0% |
  inverse-cholesky:                          2.434     2.434   0.0% |
  projections:                              45.711    45.711   0.2% |
  rotate_psi_s:                             20.649    20.649   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     105.517   105.517   0.4% |
-------------------------------------------------------------------
Total:                                             26888.230 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:25:43 2023
