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

User:   lacmarco@node051.cluster
Date:   Mon Mar 27 18:49:23 2023
Arch:   x86_64
Pid:    70574
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: -13335619.218556

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: 252.15 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    AAu    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Pd    APd    PAu    PAu    Pd               
           Pd    APd    PPd    APd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 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 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     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 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 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 18:56:32  -241.365003
iter:   2 18:58:59  -224.514621  -1.31  -1.20
iter:   3 19:01:27  -225.976929  -1.35  -1.27
iter:   4 19:03:42  -230.273529  -0.95  -1.29
iter:   5 19:05:47  -205.288341  -0.81  -1.36
iter:   6 19:07:52  -193.361032  -1.80  -1.73
iter:   7 19:09:56  -189.444860  -1.89  -1.80
iter:   8 19:11:59  -188.747236  -2.45  -1.83
iter:   9 19:14:04  -188.620455  -2.25  -1.90
iter:  10 19:16:07  -186.600423  -2.34  -1.97
iter:  11 19:18:20  -186.295609  -2.92  -2.13
iter:  12 19:21:17  -186.160563c -3.20  -2.17
iter:  13 19:24:14  -185.940256c -2.97  -2.22
iter:  14 19:27:11  -185.921616c -3.08  -2.30
iter:  15 19:30:06  -186.312650c -3.34  -2.39
iter:  16 19:33:02  -185.901741c -3.63  -2.30
iter:  17 19:35:57  -185.835012c -3.77  -2.45
iter:  18 19:38:45  -185.818217c -3.93  -2.60
iter:  19 19:41:26  -185.803172c -3.99  -2.69
iter:  20 19:43:52  -185.790518c -4.27  -2.83
iter:  21 19:46:20  -185.832234c -4.38  -2.94
iter:  22 19:48:45  -185.793344c -4.45  -2.82
iter:  23 19:51:12  -185.774512c -4.48  -2.97
iter:  24 19:53:38  -185.771957c -4.70  -3.21
iter:  25 19:56:05  -185.770584c -5.24  -3.42
iter:  26 19:58:25  -185.769759c -5.68  -3.44
iter:  27 20:00:50  -185.772440c -5.58  -3.52
iter:  28 20:03:16  -185.770377c -5.55  -3.44
iter:  29 20:05:45  -185.769536c -5.92  -3.50
iter:  30 20:08:16  -185.769705c -6.02  -3.63
iter:  31 20:10:57  -185.769643c -6.55  -3.67
iter:  32 20:13:31  -185.769895c -6.19  -3.71
iter:  33 20:16:05  -185.770506c -6.33  -3.80
iter:  34 20:18:39  -185.770191c -6.30  -3.87
iter:  35 20:21:12  -185.770193c -6.64  -3.85
iter:  36 20:24:00  -185.770002c -6.54  -4.09c
iter:  37 20:26:37  -185.769889c -6.65  -4.29c
iter:  38 20:29:12  -185.769863c -7.44c -4.43c

Converged after 38 iterations.

Dipole moment: (-32.307900, -0.086528, 0.016453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -313.230863
Potential:      +35.640147
External:        +0.000000
XC:             +98.328045
Entropy (-ST):   -3.649654
Local:           -4.682365
--------------------------
Free energy:   -187.594690
Extrapolated:  -185.769863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45276    1.41669
  0   481     -0.43803    1.35403
  0   482     -0.43378    1.33532
  0   483     -0.41602    1.25429

  1   480     -0.40205    1.18788
  1   481     -0.39174    1.13771
  1   482     -0.36390    0.99938
  1   483     -0.33709    0.86617


Fermi level: -0.36402

No gap

Forces in eV/Ang:
  0 Pd    0.12408   -0.00559    0.10838
  1 Pd    0.07740   -0.11846    0.11855
  2 Pd    0.00532   -0.00387    0.16325
  3 Pd   -0.13548   -0.17792   -0.03152
  4 Au   -0.37027   -0.25512    0.02252
  5 Pd   -0.02305   -0.19846   -0.08154
  6 Pd   -0.08616   -0.00607   -0.22066
  7 Pd   -0.07449   -0.06180   -0.10513
  8 Au    0.09543   -0.03265   -0.20307
  9 Pd    0.02044    0.20709    0.08339
 10 Pd    0.08718   -0.22735    0.11469
 11 Au   -0.00235    0.10082    0.37007
 12 Pd    0.15839   -0.06721    0.03158
 13 Pd   -0.01720   -0.10291    0.01224
 14 Pd   -0.15553   -0.06438    0.04260
 15 Pd    0.15613    0.13641    0.08264
 16 Pd    0.04417   -0.09607    0.03197
 17 Pd    0.14925    0.00771    0.05549
 18 Au   -0.20421    0.15319   -0.62156
 19 Pd   -0.00525    0.24170    0.08148
 20 Pd    0.00733    0.00077    0.08718
 21 Pd   -0.00403    0.55354    0.21880
 22 Pd    0.01947    0.01722    0.09241
 23 Pd   -0.15844    0.22849    0.19591
 24 Pd   -0.20904    0.10902   -0.17986
 25 Pd   -0.21602   -0.09424   -0.39371
 26 Pd    0.20124    0.08011   -0.19396
 27 Pd    0.21923   -0.20593   -0.22870
 28 Pd    0.15332   -0.01741   -0.07063
 29 Pd    0.21965   -0.12725   -0.04867
 30 Au    0.10005    0.03483    0.62727
 31 Au   -0.09937   -0.14667    0.45822
 32 Pd   -0.18864    0.09486    0.05484
 33 Pd   -0.06564   -0.22594   -0.22159
 34 Au    0.09177    0.15739   -0.45696
 35 Pd    0.12443   -0.17405   -0.09797
 36 Pd    0.09786   -0.18912    0.06438
 37 Pd    0.21711   -0.08601    0.23809
 38 Au    0.35512   -0.25004    0.08321
 39 Pd   -0.11071   -0.23532    0.23181
 40 Pd    0.11361   -0.24695    0.11683
 41 Pd    0.08510    0.03921    0.09203
 42 Pd   -0.27387   -0.14465   -0.03870
 43 Au   -0.12331    0.21577    0.01069
 44 Pd    0.07589    0.08204    0.05214
 45 Pd   -0.16470    0.06791    0.18266
 46 Pd   -0.07610    0.06026    0.02295
 47 Pd    0.01193   -0.03683   -0.09188
 48 Au    0.01611    0.15368   -0.64552
 49 Pd   -0.14225    0.23878    0.04968
 50 Au    0.11544   -0.15690   -0.47017
 51 Au   -0.00628    0.02093   -0.45458
 52 Pd    0.12702   -0.06835    0.39118
 53 Pd    0.12801    0.01877    0.23169
 54 Pd   -0.14114    0.08211    0.25717
 55 Pd    0.05588    0.29605    0.34817
 56 Pd   -0.08849    0.14325   -0.05055
 57 Pd   -0.00688    0.01176   -0.06554
 58 Pd    0.08763    0.14843   -0.02169
 59 Pd   -0.02554    0.01306   -0.06434
 60 Pd   -0.23381    0.11397   -0.05156
 61 Pd   -0.14830   -0.00514   -0.08415
 62 Pd    0.00657   -0.01702   -0.12351
 63 Pd   -0.00279    0.01778   -0.11338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714679   -0.000559   10.010838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128776    2.445526   10.011855    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540333   -0.000387   10.016325    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945017    2.439580    9.996848    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.340302    3.250984   12.319085    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956260    0.799278   12.308678    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531185    3.275889   12.294766    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113587    0.812944   12.306319    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549343    1.634983   14.613358    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960609    4.116329   14.642004    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386047    1.615513   14.645134    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795858    4.105702   14.670672    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230697    4.908023   16.953656    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794374    2.447081   16.951721    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.361776    4.908306   16.954757    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974178    2.471013   16.958762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544218    4.905137   10.003197    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973490    7.372887   10.005549    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.356908    4.930063    9.937844    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795568    7.396286   10.008148    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215591    8.191317   12.325550    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795691    5.789223   12.338712    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379277    8.192963   12.326073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942721    5.756717   12.336423    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.356425    6.563894   14.615679    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774492    9.000940   14.594294    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234982    6.561003   14.614269    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655546    8.989771   14.610796    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392662   -0.001741   16.943434    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.655588    7.359391   16.945631    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.549806    0.003483   17.013224    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.786157    7.357449   16.996320    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358466    0.009486   10.005484    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789530    2.434778    9.977841    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873919    0.015739    9.954304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295950    2.439967    9.990203    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712058    3.257584   12.323271    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305219    0.810523   12.340641    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.250370    3.251492   12.325153    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785023    0.795592   12.340014    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226219    1.613553   14.645348    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642133    4.099541   14.642868    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.674885    1.623783   14.629795    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108705    4.117197   14.634734    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547390    4.922948   16.955711    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104566    2.464163   16.968763    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694662    4.920770   16.952793    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284700    2.453689   16.941309    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216470    4.930112    9.935448    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619397    7.395994   10.004968    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.713815    4.899054    9.952983    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120408    7.374210    9.954542    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552502    8.184405   12.355951    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133837    5.735745   12.340002    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038273    8.199451   12.342549    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639211    5.763473   12.351650    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043538    6.567317   14.628610    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470464    9.011540   14.627111    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548564    6.567835   14.631496    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956011    9.011670   14.627231    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678891    0.011397   16.945342    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943735    7.371602   16.942083    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865400   -0.001702   16.938146    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120757    7.373894   16.939160    ( 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 20:33:05  -196.282665  -1.44
iter:   2 20:35:18  -209.923498  -1.46  -1.84
iter:   3 20:37:30  -190.232051  -1.89  -1.68
iter:   4 20:39:44  -188.032262  -2.53  -2.04
iter:   5 20:41:58  -186.531182  -2.87  -2.18
iter:   6 20:44:09  -186.251659  -3.29  -2.44
iter:   7 20:46:19  -186.160071c -3.50  -2.59
iter:   8 20:49:25  -186.114971c -3.61  -2.70
iter:   9 20:53:04  -186.106200c -3.79  -2.85
iter:  10 20:56:15  -186.093297c -4.32  -2.92
iter:  11 20:59:27  -186.087409c -4.83  -3.03
iter:  12 21:02:38  -186.087301c -4.98  -3.10
iter:  13 21:05:49  -186.084314c -4.96  -3.11
iter:  14 21:08:59  -186.081433c -4.99  -3.21
iter:  15 21:11:59  -186.081150c -5.17  -3.30
iter:  16 21:14:35  -186.081241c -5.54  -3.32
iter:  17 21:17:10  -186.080249c -5.52  -3.38
iter:  18 21:19:49  -186.081805c -5.48  -3.48
iter:  19 21:22:32  -186.079986c -5.45  -3.40
iter:  20 21:25:14  -186.079296c -5.88  -3.60
iter:  21 21:27:58  -186.078955c -6.05  -3.71
iter:  22 21:30:40  -186.079795c -5.96  -3.75
iter:  23 21:33:22  -186.078935c -6.02  -3.73
iter:  24 21:36:06  -186.078831c -6.16  -3.88
iter:  25 21:38:50  -186.078874c -6.54  -3.89
iter:  26 21:41:34  -186.078826c -6.83  -3.99
iter:  27 21:44:16  -186.078801c -6.91  -4.04c
iter:  28 21:46:58  -186.079069c -6.86  -4.08c
iter:  29 21:49:40  -186.078913c -7.01  -4.11c
iter:  30 21:52:21  -186.078933c -7.20  -4.20c
iter:  31 21:55:08  -186.079057c -7.29  -4.19c
iter:  32 21:57:51  -186.079025c -7.40c -4.25c

Converged after 32 iterations.

Dipole moment: (-33.781955, -3.647484, 0.024292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -329.936767
Potential:      +50.012649
External:        +0.000000
XC:            +100.289581
Entropy (-ST):   -3.661477
Local:           -4.613749
--------------------------
Free energy:   -187.909763
Extrapolated:  -186.079025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45643    1.41928
  0   481     -0.43878    1.34397
  0   482     -0.42875    1.29902
  0   483     -0.41770    1.24791

  1   480     -0.39809    1.15387
  1   481     -0.39463    1.13698
  1   482     -0.36885    1.00890
  1   483     -0.34165    0.87362


Fermi level: -0.36707

No gap

Forces in eV/Ang:
  0 Pd    0.04341   -0.00946    0.06514
  1 Pd    0.02873   -0.08773    0.02810
  2 Pd   -0.01749   -0.00743    0.07498
  3 Pd   -0.04990   -0.07738   -0.07575
  4 Au    0.09302    0.10424   -0.04633
  5 Pd   -0.07601   -0.12265   -0.01039
  6 Pd   -0.07787    0.00476   -0.03440
  7 Pd    0.01605   -0.03682   -0.01377
  8 Au   -0.03187   -0.05133    0.07840
  9 Pd   -0.04631    0.04687    0.00972
 10 Pd    0.03188   -0.05298    0.06748
 11 Au    0.02438   -0.00413   -0.06278
 12 Pd    0.08610   -0.00539    0.05610
 13 Pd    0.02280   -0.07120    0.05201
 14 Pd   -0.07311    0.01966    0.08089
 15 Pd    0.02287    0.03596   -0.00116
 16 Pd    0.00423   -0.00907    0.05091
 17 Pd    0.01380    0.08132    0.10473
 18 Au    0.01697   -0.01102   -0.16923
 19 Pd    0.00248    0.10255    0.05531
 20 Pd   -0.00262    0.08905    0.01153
 21 Pd   -0.02527   -0.04948   -0.07212
 22 Pd   -0.04471    0.05850   -0.03692
 23 Pd    0.02170   -0.00151   -0.04131
 24 Pd   -0.01636    0.08502    0.08169
 25 Pd    0.01788   -0.03540    0.06422
 26 Pd   -0.02353    0.08558    0.13257
 27 Pd   -0.05523    0.00395    0.09298
 28 Pd    0.05721   -0.04411   -0.04685
 29 Pd    0.05661   -0.02503   -0.04709
 30 Au    0.01198   -0.01491    0.15519
 31 Au   -0.01316   -0.01971    0.11228
 32 Pd   -0.03641    0.00583    0.05337
 33 Pd   -0.04787   -0.00481   -0.00167
 34 Au    0.02729   -0.02345   -0.11335
 35 Pd    0.06539   -0.05087   -0.03995
 36 Pd    0.08030    0.01644   -0.02913
 37 Pd    0.02205   -0.15568   -0.02096
 38 Au   -0.10366    0.08346   -0.07031
 39 Pd    0.05863   -0.11098   -0.00063
 40 Pd   -0.02481   -0.05633    0.05511
 41 Pd    0.00470    0.00387    0.03847
 42 Pd    0.03379   -0.01067    0.03823
 43 Au    0.02339   -0.01477    0.09066
 44 Pd   -0.00990    0.04011    0.02277
 45 Pd   -0.03758    0.02520   -0.01457
 46 Pd   -0.00586    0.04217    0.03838
 47 Pd   -0.01995    0.00600   -0.02847
 48 Au   -0.03697    0.02082   -0.16011
 49 Pd   -0.02602    0.07906    0.09692
 50 Au    0.00137   -0.02173   -0.11421
 51 Au    0.00333    0.05707   -0.09199
 52 Pd   -0.02983    0.05734   -0.05423
 53 Pd   -0.03675    0.07549   -0.08251
 54 Pd    0.08136   -0.03980   -0.07385
 55 Pd    0.06576   -0.01801   -0.10669
 56 Pd    0.06895    0.06093    0.04381
 57 Pd    0.03678   -0.05460    0.02950
 58 Pd   -0.04122    0.07673    0.10282
 59 Pd   -0.02357   -0.03471    0.04152
 60 Pd   -0.04262   -0.00318   -0.08649
 61 Pd   -0.06176    0.00915   -0.06709
 62 Pd   -0.01790   -0.03905   -0.06404
 63 Pd    0.00345   -0.00089   -0.10810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.720872   -0.001654   10.019208    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132819    2.434577   10.016318    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538493   -0.001241   10.026416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937983    2.429054    9.988233    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.346035    3.259302   12.314311    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947718    0.783584   12.306582    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521692    3.276335   12.288409    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114450    0.808205   12.303576    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547006    1.629011   14.619481    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955813    4.123882   14.644050    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390549    1.607055   14.653834    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798483    4.106448   14.668227    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241941    4.906641   16.960133    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796651    2.438115   16.957525    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351979    4.909682   16.964062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978516    2.476542   16.959615    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545201    4.903012   10.009114    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976759    7.381826   10.017600    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.356335    4.930679    9.912068    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795776    7.410307   10.015131    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215393    8.201014   12.327837    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792894    5.790399   12.333459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374643    8.199531   12.323151    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943205    5.759260   12.334251    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.352168    6.574435   14.622435    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773877    8.995972   14.596616    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234807    6.571263   14.626393    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652135    8.987761   14.618202    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.400702   -0.006747   16.937501    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.664349    7.355161   16.939931    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552294    0.002274   17.037541    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783549    7.353567   17.013964    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352269    0.011245   10.011940    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783544    2.431578    9.975034    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877976    0.015052    9.936558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304538    2.432371    9.984696    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721953    3.257131   12.320865    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310190    0.792567   12.341182    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.243300    3.257609   12.318490    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790089    0.780730   12.342692    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224866    1.604498   14.652728    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643652    4.100427   14.648143    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.675316    1.620908   14.633496    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.109789    4.118146   14.644724    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547212    4.928284   16.958806    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.098526    2.467709   16.969342    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693122    4.926072   16.957240    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282671    2.453906   16.937123    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.212638    4.934198    9.910380    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614880    7.407425   10.016101    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.715333    4.894831    9.934988    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120696    7.380666    9.939148    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550762    8.189833   12.354686    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131356    5.744181   12.333771    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045451    8.196094   12.337562    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.647027    5.765022   12.344168    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049991    6.575644   14.632777    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474383    9.005740   14.629544    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545118    6.577941   14.642425    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953145    9.008049   14.630985    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671483    0.012402   16.935321    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.935258    7.372536   16.933787    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863529   -0.006152   16.929715    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121100    7.374009   16.926056    ( 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 22:01:56  -188.036017  -2.27
iter:   2 22:04:31  -191.276199  -2.17  -2.21
iter:   3 22:06:48  -187.816238  -2.49  -2.00
iter:   4 22:09:25  -186.284667  -3.29  -2.23
iter:   5 22:11:45  -186.149718  -3.89  -2.74
iter:   6 22:14:01  -186.134295c -4.19  -3.02
iter:   7 22:16:19  -186.127456c -4.73  -3.09
iter:   8 22:19:06  -186.122050c -4.47  -3.21
iter:   9 22:22:19  -186.127017c -4.94  -3.36
iter:  10 22:25:33  -186.120297c -5.28  -3.28
iter:  11 22:28:46  -186.119915c -5.72  -3.49
iter:  12 22:31:59  -186.119570c -5.83  -3.56
iter:  13 22:35:12  -186.119204c -5.54  -3.65
iter:  14 22:38:27  -186.119124c -5.96  -3.73
iter:  15 22:41:41  -186.119558c -6.30  -3.83
iter:  16 22:44:38  -186.119146c -6.37  -3.82
iter:  17 22:47:23  -186.118974c -6.44  -3.82
iter:  18 22:50:08  -186.118887c -6.41  -3.99
iter:  19 22:52:52  -186.118831c -6.72  -4.13c
iter:  20 22:55:39  -186.118790c -6.90  -4.18c
iter:  21 22:58:24  -186.118978c -6.68  -4.25c
iter:  22 23:01:09  -186.118745c -6.95  -4.24c
iter:  23 23:03:57  -186.118787c -7.02  -4.21c
iter:  24 23:06:42  -186.118774c -7.48c -4.48c

Converged after 24 iterations.

Dipole moment: (-34.396389, -4.324694, 0.028206) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -331.262469
Potential:      +51.001623
External:        +0.000000
XC:            +100.673867
Entropy (-ST):   -3.663457
Local:           -4.700065
--------------------------
Free energy:   -187.950502
Extrapolated:  -186.118774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45989    1.41951
  0   481     -0.44224    1.34422
  0   482     -0.42975    1.28803
  0   483     -0.41943    1.24005

  1   480     -0.40117    1.15232
  1   481     -0.39633    1.12860
  1   482     -0.37192    1.00725
  1   483     -0.34552    0.87591


Fermi level: -0.37047

No gap

Forces in eV/Ang:
  0 Pd    0.00185    0.00713   -0.02123
  1 Pd    0.00300   -0.03583   -0.03250
  2 Pd   -0.01383   -0.00281   -0.03817
  3 Pd   -0.00215   -0.01132   -0.03243
  4 Au   -0.00146    0.00089   -0.03782
  5 Pd    0.02232    0.04950    0.07526
  6 Pd    0.02975   -0.01089    0.05865
  7 Pd    0.00344    0.01137    0.08744
  8 Au   -0.00302   -0.02040    0.07363
  9 Pd   -0.00969   -0.00845   -0.03687
 10 Pd   -0.01537    0.02844   -0.03701
 11 Au   -0.00850    0.01414    0.00372
 12 Pd   -0.00170   -0.00863    0.03719
 13 Pd    0.01690    0.00169    0.04359
 14 Pd    0.00848    0.00762    0.03477
 15 Pd   -0.01311   -0.00207   -0.00882
 16 Pd    0.00201    0.01929    0.02062
 17 Pd   -0.00922    0.03136    0.05005
 18 Au    0.01350   -0.00837   -0.08960
 19 Pd   -0.00015    0.01206    0.01529
 20 Pd   -0.01405   -0.03165    0.07033
 21 Pd    0.00762   -0.04772   -0.07351
 22 Pd   -0.00524   -0.01806    0.03151
 23 Pd    0.02747   -0.02166   -0.02706
 24 Pd    0.04538    0.00227    0.05690
 25 Pd    0.03445   -0.00220    0.13347
 26 Pd   -0.04839    0.00242    0.06529
 27 Pd   -0.05413    0.04391    0.09076
 28 Pd   -0.00000   -0.03354    0.01302
 29 Pd   -0.00265    0.01698    0.02124
 30 Au   -0.00736   -0.00692    0.07908
 31 Au    0.00031    0.00402    0.07639
 32 Pd    0.02325    0.00437    0.01167
 33 Pd   -0.01498    0.00893    0.02410
 34 Au   -0.00364    0.00558   -0.06836
 35 Pd    0.01090   -0.00508    0.01039
 36 Pd   -0.03249    0.02304   -0.00955
 37 Pd   -0.05042    0.01928   -0.03042
 38 Au    0.00390    0.01663   -0.07274
 39 Pd    0.04241    0.01578   -0.03539
 40 Pd   -0.01374    0.03445   -0.05419
 41 Pd   -0.01098    0.01131   -0.04625
 42 Pd    0.04726    0.01463   -0.01718
 43 Au    0.02465   -0.00423    0.00143
 44 Pd   -0.02974    0.00678    0.05194
 45 Pd    0.00189   -0.00425   -0.00234
 46 Pd    0.02228    0.01318    0.05876
 47 Pd   -0.01760    0.00825    0.01477
 48 Au   -0.00808    0.00272   -0.07177
 49 Pd    0.00376   -0.00251    0.04362
 50 Au   -0.01633    0.00829   -0.06199
 51 Au    0.00049    0.01128   -0.06184
 52 Pd   -0.03971    0.00462   -0.09829
 53 Pd   -0.01793    0.04070   -0.06395
 54 Pd    0.06603   -0.04047   -0.04527
 55 Pd   -0.00556   -0.05727   -0.09170
 56 Pd    0.02293   -0.02222   -0.03447
 57 Pd   -0.00676   -0.02057   -0.02471
 58 Pd   -0.02932   -0.02357   -0.02749
 59 Pd    0.00988   -0.00889   -0.00082
 60 Pd    0.01959   -0.02600   -0.03567
 61 Pd   -0.00666    0.01614    0.02775
 62 Pd   -0.00537   -0.02948    0.03120
 63 Pd   -0.00312   -0.00811    0.01838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723525   -0.001163   10.019710    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134755    2.426321   10.014247    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536254   -0.001868   10.025621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934983    2.423676    9.981450    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.346340    3.261136   12.308301    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947603    0.783830   12.314708    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521943    3.275139   12.292661    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114870    0.807841   12.312882    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.546243    1.624521   14.629592    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953185    4.126028   14.640552    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390447    1.606961   14.652559    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798286    4.108762   14.669245    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245902    4.904912   16.966810    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799357    2.435081   16.964689    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.349308    4.910807   16.971389    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978886    2.478555   16.959123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545919    4.904313   10.013611    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977234    7.388498   10.027698    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.357039    4.930424    9.890747    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795805    7.417121   10.019505    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213659    8.200289   12.337383    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792907    5.787026   12.323698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372601    8.199509   12.326362    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946102    5.758287   12.331001    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.355530    6.578472   14.630811    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777055    8.993777   14.612049    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229638    6.575124   14.637447    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645305    8.991675   14.630699    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.403828   -0.012460   16.936922    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.667627    7.355398   16.940500    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552565    0.001178   17.057145    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782391    7.352279   17.030497    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352412    0.012681   10.015611    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779584    2.430811    9.976241    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879166    0.016081    9.920967    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309051    2.428697    9.983837    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721545    3.259081   12.319178    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.306477    0.788850   12.338547    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.242808    3.260660   12.307877    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796427    0.777034   12.340115    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223187    1.604870   14.648963    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643121    4.102219   14.644575    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.680166    1.621231   14.632461    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112664    4.118725   14.648125    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543838    4.931105   16.966260    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.096226    2.468576   16.969910    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695046    4.929576   16.965844    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279940    2.454837   16.937237    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210497    4.936391    9.891353    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613374    7.411641   10.025107    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714265    4.893913    9.920039    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120825    7.384167    9.925105    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545871    8.191875   12.343832    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128864    5.751860   12.324899    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055207    8.190431   12.331436    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.649054    5.759675   12.331968    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054498    6.576140   14.629759    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474793    9.001446   14.627097    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540795    6.578861   14.642515    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953330    9.005866   14.631850    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.670633    0.009997   16.927625    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.931207    7.374766   16.934184    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862308   -0.011197   16.930343    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120822    7.373130   16.923679    ( 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 23:10:43  -186.448009  -2.74
iter:   2 23:13:24  -186.427369  -3.08  -2.58
iter:   3 23:16:34  -186.631934c -3.37  -2.62
iter:   4 23:19:20  -186.149947c -3.96  -2.46
iter:   5 23:22:03  -186.146546  -4.73  -3.25
iter:   6 23:24:48  -186.143420c -4.91  -3.32
iter:   7 23:27:31  -186.141792c -5.07  -3.45
iter:   8 23:30:16  -186.141566c -5.45  -3.59
iter:   9 23:32:59  -186.141715c -5.88  -3.66
iter:  10 23:35:44  -186.143973c -5.62  -3.71
iter:  11 23:38:11  -186.141090c -5.76  -3.47
iter:  12 23:40:29  -186.140877c -6.21  -3.87
iter:  13 23:42:47  -186.140714c -6.46  -4.00
iter:  14 23:45:03  -186.140658c -6.75  -4.03c
iter:  15 23:47:20  -186.140668c -6.78  -4.11c
iter:  16 23:49:38  -186.140611c -6.84  -4.18c
iter:  17 23:52:08  -186.140632c -6.88  -4.07c
iter:  18 23:55:23  -186.140551c -6.99  -4.30c
iter:  19 23:58:38  -186.140534c -7.39  -4.44c
iter:  20 00:02:08  -186.140539c -7.51c -4.51c

Converged after 20 iterations.

Dipole moment: (-33.933127, -3.898589, 0.030029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -334.577021
Potential:      +53.745268
External:        +0.000000
XC:            +101.239961
Entropy (-ST):   -3.656691
Local:           -4.720401
--------------------------
Free energy:   -187.968884
Extrapolated:  -186.140539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46138    1.41465
  0   481     -0.44535    1.34616
  0   482     -0.43193    1.28577
  0   483     -0.42049    1.23244

  1   480     -0.40246    1.14556
  1   481     -0.39892    1.12819
  1   482     -0.37372    1.00292
  1   483     -0.34731    0.87157


Fermi level: -0.37314

No gap

Forces in eV/Ang:
  0 Pd   -0.01688    0.01164   -0.01714
  1 Pd   -0.00385    0.01972   -0.00704
  2 Pd    0.00937   -0.00052   -0.00706
  3 Pd    0.00829    0.02030    0.00255
  4 Au   -0.00851   -0.00597   -0.02867
  5 Pd    0.03830    0.03743    0.04845
  6 Pd    0.02355   -0.00985    0.04072
  7 Pd   -0.00148    0.00674    0.06381
  8 Au    0.00785    0.01382    0.05826
  9 Pd    0.02035   -0.00657   -0.00757
 10 Pd    0.00293    0.04711   -0.03108
 11 Au   -0.01372   -0.00065    0.00531
 12 Pd   -0.02302   -0.00171    0.01508
 13 Pd   -0.00171    0.01517    0.00610
 14 Pd    0.01865   -0.00475    0.00388
 15 Pd   -0.00710   -0.00982   -0.00528
 16 Pd   -0.00207    0.00969    0.00783
 17 Pd   -0.00589   -0.01251    0.00085
 18 Au   -0.00525    0.00246   -0.03620
 19 Pd   -0.00034   -0.03062    0.00405
 20 Pd    0.01225   -0.04000    0.07472
 21 Pd    0.01189   -0.03869   -0.03355
 22 Pd    0.02430   -0.02065    0.07467
 23 Pd    0.02966   -0.01711   -0.00217
 24 Pd    0.02872   -0.04122    0.01911
 25 Pd    0.01458    0.00168    0.09476
 26 Pd   -0.00697   -0.05055    0.00150
 27 Pd    0.00651    0.00341    0.02356
 28 Pd   -0.01789    0.00776    0.02275
 29 Pd   -0.02517    0.00738    0.03814
 30 Au   -0.00616    0.00803    0.06461
 31 Au    0.00594   -0.00373    0.06504
 32 Pd    0.02113    0.00488    0.00587
 33 Pd    0.00845    0.00936   -0.00438
 34 Au   -0.01006    0.02429   -0.04567
 35 Pd   -0.01321    0.01803    0.00063
 36 Pd   -0.01761    0.02324   -0.01815
 37 Pd   -0.03302    0.05355   -0.02384
 38 Au    0.00422    0.01008   -0.02888
 39 Pd    0.00606    0.05769   -0.03703
 40 Pd    0.00242    0.04836   -0.04664
 41 Pd   -0.00570    0.01948   -0.03734
 42 Pd   -0.00686    0.02875   -0.02449
 43 Au   -0.00688    0.00791   -0.02904
 44 Pd   -0.00489   -0.01244    0.03204
 45 Pd    0.00488   -0.01576    0.01712
 46 Pd    0.00827   -0.01103    0.01925
 47 Pd   -0.00268   -0.00327   -0.00209
 48 Au    0.00226   -0.00632   -0.04176
 49 Pd    0.00697   -0.02217    0.01267
 50 Au    0.00061    0.00142   -0.02841
 51 Au   -0.00390   -0.01458   -0.06250
 52 Pd    0.00374   -0.01397   -0.05562
 53 Pd    0.00362   -0.03606   -0.04254
 54 Pd   -0.02795    0.01039    0.01356
 55 Pd   -0.04229   -0.03047   -0.02812
 56 Pd   -0.05537   -0.04214   -0.04747
 57 Pd   -0.02133    0.01893   -0.03566
 58 Pd    0.02461   -0.04336   -0.06740
 59 Pd   -0.00707    0.00721   -0.04177
 60 Pd    0.02538   -0.00620    0.01075
 61 Pd    0.01701   -0.00323    0.04474
 62 Pd    0.00163    0.00431    0.02500
 63 Pd   -0.00402   -0.00948    0.04851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723547    0.000526   10.019419    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135951    2.423151   10.013379    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536266   -0.002430   10.026733    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933296    2.421962    9.976782    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347182    3.263543   12.300150    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951128    0.785663   12.324966    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523189    3.273275   12.299181    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115143    0.807522   12.325820    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.546377    1.623224   14.644529    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953897    4.127676   14.638411    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391957    1.612121   14.649495    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796822    4.109683   14.669342    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246840    4.903656   16.973549    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800840    2.433869   16.970100    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.348617    4.910995   16.977434    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978925    2.479197   16.958241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546107    4.905874   10.018201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977221    7.391718   10.035137    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.356630    4.930666    9.870339    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795828    7.418710   10.023692    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214757    8.196502   12.353197    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793978    5.779356   12.312891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374200    8.198097   12.338166    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952145    5.755674   12.328506    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360405    6.576537   14.639205    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.780689    8.991916   14.633949    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226157    6.571653   14.645714    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642307    8.993516   14.641694    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.404351   -0.014941   16.938647    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.667209    7.355643   16.945078    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552279    0.001585   17.080786    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782247    7.350322   17.051362    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354265    0.014366   10.019680    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.777723    2.431349    9.975590    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879094    0.019824    9.903414    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311038    2.428119    9.982220    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721235    3.263544   12.314988    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300984    0.790769   12.333675    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.240893    3.265414   12.297226    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801452    0.780619   12.333837    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222361    1.610274   14.642146    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642336    4.106114   14.638723    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681566    1.625158   14.629347    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.113238    4.120151   14.647765    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541567    4.931696   16.974967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.094610    2.467394   16.972679    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696776    4.930680   16.973471    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277850    2.454825   16.935951    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.208912    4.937230    9.871257    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612784    7.412762   10.033663    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714183    4.892815    9.905332    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120367    7.385088    9.906247    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543810    8.192129   12.330066    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127566    5.751748   12.312803    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057047    8.188692   12.329330    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645466    5.752880   12.320227    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049743    6.571975   14.622467    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472771    9.000999   14.621392    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541742    6.575157   14.635238    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951587    9.005081   14.626923    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.672457    0.008193   16.923480    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.930048    7.375444   16.939045    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861544   -0.013782   16.932298    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120190    7.371333   16.926720    ( 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 00:06:49  -186.417128  -2.71
iter:   2 00:10:02  -186.339383  -3.15  -2.60
iter:   3 00:13:12  -186.415806c -3.61  -2.77
iter:   4 00:16:15  -186.180685c -4.02  -2.58
iter:   5 00:19:10  -186.164532c -4.80  -3.06
iter:   6 00:21:32  -186.160926c -4.78  -3.30
iter:   7 00:24:19  -186.159946c -5.06  -3.44
iter:   8 00:27:03  -186.159640c -5.44  -3.56
iter:   9 00:29:38  -186.159287c -5.86  -3.64
iter:  10 00:32:22  -186.164194c -5.51  -3.66
iter:  11 00:34:55  -186.158973c -5.60  -3.43
iter:  12 00:37:31  -186.158421c -6.05  -3.79
iter:  13 00:40:03  -186.158337c -6.44  -3.93
iter:  14 00:42:29  -186.158290c -6.66  -3.99
iter:  15 00:44:52  -186.158109c -6.52  -4.07c
iter:  16 00:47:24  -186.158613c -6.36  -4.12c
iter:  17 00:49:53  -186.158119c -6.80  -3.98
iter:  18 00:52:11  -186.158063c -7.12  -4.31c
iter:  19 00:54:34  -186.158077c -7.42c -4.46c

Converged after 19 iterations.

Dipole moment: (-33.275421, -3.784799, 0.030779) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -338.770644
Potential:      +57.228639
External:        +0.000000
XC:            +101.926898
Entropy (-ST):   -3.646301
Local:           -4.719819
--------------------------
Free energy:   -187.981227
Extrapolated:  -186.158077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46268    1.40712
  0   481     -0.44934    1.35000
  0   482     -0.43507    1.28590
  0   483     -0.42235    1.22651

  1   480     -0.40556    1.14551
  1   481     -0.40130    1.12460
  1   482     -0.37578    0.99766
  1   483     -0.34924    0.86574


Fermi level: -0.37625

No gap

Forces in eV/Ang:
  0 Pd   -0.00614   -0.00296    0.02041
  1 Pd    0.00070    0.03241    0.02085
  2 Pd    0.01078   -0.00038    0.05147
  3 Pd    0.00351    0.02689    0.02685
  4 Au   -0.02440   -0.00894   -0.01435
  5 Pd    0.00941    0.02059    0.01294
  6 Pd    0.02018   -0.02457    0.01417
  7 Pd    0.00445   -0.01331    0.01645
  8 Au    0.00828    0.01300    0.01410
  9 Pd    0.01977   -0.01005    0.02055
 10 Pd    0.01337    0.02569   -0.00776
 11 Au   -0.00143   -0.01079    0.01158
 12 Pd   -0.02623   -0.00595   -0.00765
 13 Pd   -0.00891    0.01467   -0.02347
 14 Pd    0.01733   -0.01282   -0.01223
 15 Pd    0.00633   -0.00847    0.01689
 16 Pd    0.00278   -0.00797   -0.01360
 17 Pd    0.00735   -0.02140   -0.02718
 18 Au   -0.01518    0.00840    0.00455
 19 Pd   -0.00241   -0.02362    0.01807
 20 Pd   -0.00112   -0.01322    0.03430
 21 Pd    0.00359   -0.00156    0.00360
 22 Pd    0.04808   -0.00354    0.04975
 23 Pd    0.01988    0.00044    0.00752
 24 Pd    0.01556   -0.03131    0.00546
 25 Pd    0.00131    0.00295    0.04290
 26 Pd    0.00185   -0.05222   -0.01671
 27 Pd    0.03710   -0.01259    0.00707
 28 Pd   -0.01646    0.02683    0.00940
 29 Pd   -0.01884   -0.00133    0.02876
 30 Au    0.00610    0.00431    0.03700
 31 Au    0.00815   -0.00632    0.03323
 32 Pd    0.00351   -0.00501   -0.00011
 33 Pd    0.01389    0.01486   -0.04427
 34 Au   -0.00860    0.00438   -0.01260
 35 Pd   -0.01554    0.02949   -0.01683
 36 Pd   -0.00777    0.00340   -0.02441
 37 Pd    0.00297    0.04324   -0.02234
 38 Au    0.01518   -0.00055    0.00514
 39 Pd   -0.01507    0.03985   -0.02068
 40 Pd    0.01122    0.02455   -0.01147
 41 Pd   -0.00821    0.00137   -0.00332
 42 Pd   -0.03941    0.01516   -0.01312
 43 Au   -0.01286    0.01915   -0.00855
 44 Pd    0.00563   -0.01427   -0.01380
 45 Pd   -0.00286   -0.00247    0.02521
 46 Pd   -0.00141   -0.02031   -0.02842
 47 Pd    0.00694   -0.00863   -0.01951
 48 Au    0.01101   -0.00652   -0.02024
 49 Pd    0.00373   -0.02114   -0.01114
 50 Au    0.00130    0.00351   -0.00732
 51 Au   -0.01022   -0.01020   -0.02561
 52 Pd    0.00406   -0.01919   -0.01108
 53 Pd    0.00720   -0.03284   -0.00892
 54 Pd   -0.03995    0.02067    0.02822
 55 Pd   -0.03464    0.00492    0.00182
 56 Pd   -0.03874   -0.01504   -0.01258
 57 Pd   -0.00771    0.01109   -0.01483
 58 Pd    0.01502   -0.00703   -0.03507
 59 Pd   -0.02536    0.01271   -0.02097
 60 Pd    0.00012    0.00573    0.03303
 61 Pd    0.01122   -0.00845    0.01090
 62 Pd    0.00480    0.01559   -0.02058
 63 Pd    0.00072   -0.00645   -0.00400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723420    0.000519   10.022511    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136799    2.424663   10.015578    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537106   -0.002778   10.034027    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932631    2.423824    9.977533    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.345173    3.264217   12.294867    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952652    0.788428   12.330703    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525898    3.269309   12.303495    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116105    0.805418   12.332853    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547029    1.623432   14.652522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955815    4.127121   14.639923    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394128    1.616624   14.647782    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796445    4.108762   14.670277    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244665    4.902255   16.975685    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800709    2.434639   16.969930    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.350001    4.909753   16.979096    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979803    2.478662   16.960137    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546655    4.905476   10.018560    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978208    7.391467   10.035804    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.355031    4.931518    9.861812    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795531    7.417668   10.028228    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214390    8.194321   12.363174    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794534    5.775763   12.308229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380309    8.197662   12.347684    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957084    5.754660   12.327757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364472    6.573182   14.644310    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782739    8.991358   14.648673    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224091    6.565141   14.648717    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644549    8.993385   14.648631    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.403065   -0.013340   16.939951    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.665351    7.355591   16.949826    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553051    0.001859   17.095135    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783122    7.348859   17.063908    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355188    0.014251   10.021570    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778132    2.433597    9.969995    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878219    0.021036    9.894551    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.310581    2.431114    9.979296    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720367    3.265710   12.310165    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.299270    0.795363   12.328585    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.241345    3.267848   12.292809    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802375    0.785565   12.328843    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223028    1.614785   14.638528    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640844    4.107456   14.636388    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.678179    1.628218   14.626986    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112580    4.122790   14.647855    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540935    4.930648   16.976601    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.093367    2.467084   16.976456    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697444    4.929110   16.973298    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277611    2.453949   16.933015    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209358    4.936926    9.860027    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612868    7.411222   10.036448    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.713941    4.892954    9.897913    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.118940    7.385009    9.895836    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542457    8.190479   12.322426    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127309    5.749463   12.306302    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054919    8.189495   12.330530    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640819    5.750440   12.314176    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045108    6.569383   14.618945    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471647    9.001076   14.617942    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542599    6.573938   14.629689    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947713    9.005925   14.623630    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.672705    0.007880   16.924928    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.930240    7.375005   16.941295    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861647   -0.013551   16.929801    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120125    7.369861   16.925720    ( 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 00:58:06  -186.308869  -3.06
iter:   2 01:00:35  -186.238236  -3.39  -2.73
iter:   3 01:03:00  -186.176277c -4.21  -2.99
iter:   4 01:05:37  -186.183053c -4.72  -3.24
iter:   5 01:07:49  -186.170051c -5.03  -3.13
iter:   6 01:10:04  -186.167927c -5.24  -3.42
iter:   7 01:12:14  -186.167247c -5.34  -3.60
iter:   8 01:14:14  -186.167069c -5.78  -3.74
iter:   9 01:16:19  -186.166866c -6.16  -3.83
iter:  10 01:18:24  -186.167106c -6.07  -3.92
iter:  11 01:20:30  -186.167125c -6.05  -3.78
iter:  12 01:22:51  -186.166471c -6.46  -3.93
iter:  13 01:24:56  -186.166432c -6.83  -4.11c
iter:  14 01:27:06  -186.166416c -7.13  -4.18c
iter:  15 01:29:11  -186.166359c -7.05  -4.23c
iter:  16 01:31:10  -186.166321c -7.09  -4.33c
iter:  17 01:33:12  -186.166426c -7.11  -4.29c
iter:  18 01:35:16  -186.166287c -7.42c -4.34c

Converged after 18 iterations.

Dipole moment: (-32.987363, -3.718920, 0.031890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -340.193681
Potential:      +58.382003
External:        +0.000000
XC:            +102.198992
Entropy (-ST):   -3.640654
Local:           -4.733274
--------------------------
Free energy:   -187.986615
Extrapolated:  -186.166287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46286    1.40322
  0   481     -0.45081    1.35157
  0   482     -0.43664    1.28802
  0   483     -0.42287    1.22373

  1   480     -0.40758    1.14997
  1   481     -0.40142    1.11973
  1   482     -0.37643    0.99533
  1   483     -0.34992    0.86367


Fermi level: -0.37736

No gap

Forces in eV/Ang:
  0 Pd   -0.00053   -0.00324    0.02979
  1 Pd   -0.00017    0.01841    0.02209
  2 Pd    0.00796    0.00115    0.05887
  3 Pd    0.00139    0.00949    0.01654
  4 Au    0.01270   -0.00010    0.00156
  5 Pd    0.00514   -0.00976    0.00265
  6 Pd   -0.00907   -0.00314    0.01085
  7 Pd   -0.00338   -0.00545    0.01038
  8 Au   -0.00951    0.00081    0.00756
  9 Pd    0.00822   -0.00929    0.01642
 10 Pd    0.00922   -0.00226   -0.00038
 11 Au   -0.00210   -0.01359   -0.01766
 12 Pd   -0.01107   -0.00451   -0.00671
 13 Pd   -0.00387    0.00232   -0.02114
 14 Pd    0.00818   -0.00587   -0.00719
 15 Pd    0.00376   -0.00791    0.02479
 16 Pd   -0.00361   -0.00830   -0.01644
 17 Pd    0.00722   -0.01007   -0.02376
 18 Au    0.00077    0.00577    0.01786
 19 Pd    0.00257   -0.01260    0.01372
 20 Pd    0.01241    0.00022    0.01872
 21 Pd    0.00066   -0.00484    0.02119
 22 Pd    0.01063    0.00716    0.02504
 23 Pd   -0.00136    0.01466    0.01131
 24 Pd    0.00056   -0.00441   -0.00022
 25 Pd   -0.00153    0.00857    0.02052
 26 Pd    0.01026   -0.01535   -0.01200
 27 Pd    0.02119   -0.01257    0.00119
 28 Pd   -0.00152    0.01974    0.00261
 29 Pd   -0.00541   -0.01027    0.01490
 30 Au    0.00208    0.00231    0.00727
 31 Au    0.00507   -0.00044    0.01016
 32 Pd   -0.00846   -0.00318   -0.00103
 33 Pd    0.00906    0.01435   -0.04280
 34 Au   -0.00079   -0.00422    0.01240
 35 Pd   -0.00958    0.01397   -0.02900
 36 Pd    0.01115    0.00130   -0.00722
 37 Pd    0.00990    0.00591   -0.01692
 38 Au   -0.00970   -0.00249    0.00466
 39 Pd   -0.01305    0.01625   -0.01084
 40 Pd    0.00098   -0.00281   -0.00927
 41 Pd    0.00090   -0.00436   -0.00085
 42 Pd   -0.01318   -0.00419   -0.00513
 43 Au   -0.00736   -0.00490   -0.02059
 44 Pd    0.00920   -0.00574   -0.02706
 45 Pd   -0.00176   -0.00064    0.01233
 46 Pd   -0.01245   -0.01013   -0.03458
 47 Pd    0.00703   -0.00403   -0.01308
 48 Au   -0.00236   -0.00108   -0.00709
 49 Pd   -0.00238   -0.00837   -0.01860
 50 Au    0.00777    0.00834    0.00092
 51 Au   -0.00621   -0.00668    0.00509
 52 Pd    0.00992   -0.00509    0.00242
 53 Pd    0.00367   -0.02085    0.00578
 54 Pd   -0.02914    0.01477    0.01572
 55 Pd   -0.00907    0.02075    0.01548
 56 Pd   -0.02467    0.00418   -0.00090
 57 Pd   -0.00380    0.01594   -0.01333
 58 Pd    0.01271    0.00848   -0.01805
 59 Pd   -0.00422    0.00917   -0.01489
 60 Pd   -0.00716    0.00475    0.02964
 61 Pd    0.00511   -0.00818   -0.01073
 62 Pd   -0.00399    0.01102   -0.03228
 63 Pd   -0.00182   -0.00112   -0.02611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723253    0.000175   10.027582    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137089    2.427394   10.019028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538363   -0.002778   10.044581    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932625    2.425786    9.979706    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.346491    3.264595   12.292554    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954353    0.788866   12.334426    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526045    3.267264   12.307698    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116039    0.804083   12.338399    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.545775    1.623327   14.657844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957559    4.125342   14.642238    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395985    1.618503   14.646452    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795852    4.106617   14.667894    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242162    4.900988   16.976076    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800373    2.435327   16.967479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351902    4.908599   16.979192    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.980384    2.477212   16.964257    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546327    4.904480   10.016618    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979396    7.390396   10.033355    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.354880    4.932466    9.860162    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795804    7.415510   10.032073    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215882    8.193040   12.370659    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794964    5.772690   12.308347    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383963    8.198248   12.355305    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959195    5.755976   12.328620    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366845    6.571288   14.647121    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783911    8.992417   14.659363    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223995    6.560525   14.649180    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.647491    8.992283   14.652862    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402305   -0.010398   16.941058    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.663733    7.354394   16.954101    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553460    0.002181   17.102409    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.784232    7.348392   17.070990    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354750    0.013782   10.022277    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779399    2.436753    9.962210    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877687    0.020901    9.892243    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309128    2.434235    9.974201    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721140    3.267165   12.307179    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.299171    0.798239   12.323665    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.239951    3.268766   12.290671    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801535    0.790121   12.324756    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223135    1.616691   14.634914    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640230    4.107490   14.634611    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.675916    1.629030   14.625114    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.111706    4.122848   14.644857    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541548    4.929496   16.974070    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.092771    2.466761   16.979506    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696251    4.927245   16.969128    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278264    2.453191   16.930319    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209025    4.936629    9.854046    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612676    7.409290   10.035424    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714689    4.894423    9.894571    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.117529    7.384161    9.891985    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542752    8.189247   12.318236    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127411    5.746184   12.303633    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050968    8.191279   12.332433    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637678    5.751525   12.312622    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040167    6.568607   14.616973    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470561    9.003132   14.614349    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544300    6.574258   14.624565    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945873    9.007425   14.620231    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.672189    0.007994   16.929241    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.931031    7.373902   16.941053    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861006   -0.012313   16.924755    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119780    7.369024   16.921931    ( 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 01:38:41  -186.250028  -3.27
iter:   2 01:40:45  -186.687088  -3.42  -2.86
iter:   3 01:42:51  -186.225648c -3.71  -2.45
iter:   4 01:45:56  -186.174244  -4.71  -2.97
iter:   5 01:48:56  -186.172985c -5.27  -3.47
iter:   6 01:51:55  -186.172444c -5.50  -3.57
iter:   7 01:54:55  -186.171921c -5.56  -3.69
iter:   8 01:58:01  -186.171863c -5.87  -3.85
iter:   9 02:01:03  -186.171868c -6.21  -3.95
iter:  10 02:04:00  -186.171597c -6.44  -4.02c
iter:  11 02:06:56  -186.171542c -6.38  -3.99
iter:  12 02:09:52  -186.171483c -6.78  -4.19c
iter:  13 02:12:27  -186.171377c -6.98  -4.27c
iter:  14 02:14:57  -186.171368c -7.26  -4.34c
iter:  15 02:17:31  -186.171388c -7.36  -4.39c
iter:  16 02:20:12  -186.171288c -7.41c -4.43c

Converged after 16 iterations.

Dipole moment: (-32.870397, -3.736046, 0.032964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -340.443860
Potential:      +58.560587
External:        +0.000000
XC:            +102.259594
Entropy (-ST):   -3.637345
Local:           -4.728936
--------------------------
Free energy:   -187.989960
Extrapolated:  -186.171288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46298    1.40208
  0   481     -0.45150    1.35285
  0   482     -0.43777    1.29135
  0   483     -0.42302    1.22254

  1   480     -0.40875    1.15374
  1   481     -0.40110    1.11620
  1   482     -0.37639    0.99316
  1   483     -0.35048    0.86444


Fermi level: -0.37776

No gap

Forces in eV/Ang:
  0 Pd    0.00935   -0.00349    0.01916
  1 Pd   -0.00067   -0.00437    0.01253
  2 Pd   -0.00602    0.00155    0.03734
  3 Pd    0.00034   -0.00068    0.01475
  4 Au   -0.00832    0.00370   -0.00411
  5 Pd   -0.00422    0.00013    0.00300
  6 Pd    0.01176    0.01022   -0.00838
  7 Pd   -0.00209    0.00014    0.00007
  8 Au    0.00750   -0.00561    0.00474
  9 Pd   -0.00395   -0.00810    0.00139
 10 Pd   -0.01817   -0.01550    0.00813
 11 Au    0.00255    0.00153   -0.00372
 12 Pd   -0.00436   -0.00410   -0.01486
 13 Pd    0.00276    0.00046   -0.01623
 14 Pd    0.00212    0.00125   -0.00869
 15 Pd   -0.00117   -0.00102    0.01332
 16 Pd    0.00797   -0.00456   -0.00516
 17 Pd    0.00622   -0.00207   -0.00886
 18 Au   -0.00311    0.00273    0.02148
 19 Pd    0.00265    0.00700    0.01494
 20 Pd   -0.00483    0.00486   -0.00388
 21 Pd   -0.00350    0.01541    0.02037
 22 Pd   -0.00816   -0.00175   -0.01291
 23 Pd   -0.01240    0.00481   -0.00159
 24 Pd   -0.00429    0.01207   -0.00317
 25 Pd   -0.00391   -0.00413   -0.00543
 26 Pd   -0.00411    0.01443    0.00470
 27 Pd   -0.00689    0.00226    0.00860
 28 Pd    0.00588   -0.00090   -0.00026
 29 Pd    0.00447   -0.00670    0.00250
 30 Au    0.00198   -0.00343   -0.00315
 31 Au   -0.00037   -0.00076   -0.00360
 32 Pd   -0.00495    0.00258   -0.00535
 33 Pd    0.00044   -0.00011   -0.02351
 34 Au   -0.00112   -0.00558    0.01663
 35 Pd   -0.00065    0.00329   -0.01691
 36 Pd   -0.01427   -0.00398   -0.00601
 37 Pd    0.00343   -0.00523   -0.00432
 38 Au    0.01534   -0.00369   -0.01831
 39 Pd   -0.00096   -0.01503   -0.01100
 40 Pd    0.00544   -0.01594   -0.00788
 41 Pd   -0.00129   -0.01483   -0.00712
 42 Pd   -0.00303   -0.01678    0.00972
 43 Au    0.00175   -0.00154    0.00371
 44 Pd    0.00064    0.00442   -0.03226
 45 Pd   -0.00034    0.00768   -0.00344
 46 Pd   -0.00283   -0.00014   -0.02939
 47 Pd    0.00217   -0.00002   -0.00844
 48 Au    0.00415    0.00368    0.00423
 49 Pd   -0.00844    0.00066   -0.01576
 50 Au   -0.00624    0.00276    0.00394
 51 Au    0.00319    0.00491    0.02107
 52 Pd    0.00066    0.00603    0.00717
 53 Pd    0.00198    0.01196    0.01054
 54 Pd    0.00963   -0.00213   -0.01003
 55 Pd    0.00999    0.00463    0.00511
 56 Pd    0.01845    0.00859    0.00709
 57 Pd    0.00681    0.00025   -0.00955
 58 Pd   -0.00521    0.01061    0.00469
 59 Pd    0.01329    0.00285    0.00575
 60 Pd   -0.01395   -0.00039    0.01611
 61 Pd   -0.00483   -0.00252   -0.02219
 62 Pd   -0.00335   -0.00447   -0.02701
 63 Pd    0.00150   -0.00031   -0.03527

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    78.948    78.948   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    304.469   304.469   1.1% |
Hamiltonian:                                45.893     0.173   0.0% |
 Atomic:                                    16.427    14.131   0.1% |
  XC Correction:                             2.296     2.296   0.0% |
 Calculate atomic Hamiltonians:             21.824    21.824   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 7.377     7.377   0.0% |
LCAO initialization:                       256.160     0.666   0.0% |
 LCAO eigensolver:                          15.271     0.017   0.0% |
  Calculate projections:                     0.171     0.171   0.0% |
  DenseAtomicCorrection:                     0.207     0.207   0.0% |
  Distribute overlap matrix:                 0.036     0.036   0.0% |
  Orbital Layouts:                           2.282     2.282   0.0% |
  Potential matrix:                         12.386    12.386   0.0% |
  Sum over cells:                            0.172     0.172   0.0% |
 LCAO to grid:                             236.900   236.900   0.9% |
 Set positions (LCAO WFS):                   3.324     0.639   0.0% |
  Basic WFS set positions:                   0.016     0.016   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.868     1.868   0.0% |
  ST tci:                                    0.644     0.644   0.0% |
  mktci:                                     0.156     0.156   0.0% |
PWDescriptor:                                0.989     0.989   0.0% |
Redistribute:                                0.092     0.092   0.0% |
SCF-cycle:                               26301.078  1817.376   6.7% |--|
 Davidson:                               21868.670  4381.178  16.2% |-----|
  Apply H:                                1821.399  1788.459   6.6% |--|
   HMM T:                                   32.940    32.940   0.1% |
  Subspace diag:                          3531.803     0.051   0.0% |
   calc_h_matrix:                         2470.728   683.966   2.5% ||
    Apply H:                              1786.762  1751.523   6.5% |--|
     HMM T:                                 35.239    35.239   0.1% |
   diagonalize:                             92.160    92.160   0.3% |
   rotate_psi:                             968.864   968.864   3.6% ||
  calc. matrices:                         7733.806  4163.190  15.4% |-----|
   Apply H:                               3570.617  3503.035  12.9% |----|
    HMM T:                                  67.582    67.582   0.2% |
  diagonalize:                            2632.459  2632.459   9.7% |---|
  rotate_psi:                             1768.026  1768.026   6.5% |--|
 Density:                                 1670.648     0.010   0.0% |
  Atomic density matrices:                   8.135     8.135   0.0% |
  Mix:                                     636.562   636.562   2.3% ||
  Multipole moments:                         0.188     0.188   0.0% |
  Pseudo density:                         1025.753  1025.743   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              860.406     3.707   0.0% |
  Atomic:                                  188.683   143.464   0.5% |
   XC Correction:                           45.219    45.219   0.2% |
  Calculate atomic Hamiltonians:           506.569   506.569   1.9% ||
  Communicate:                               1.223     1.223   0.0% |
  Poisson:                                   1.988     1.988   0.0% |
  XC 3D grid:                              158.236   158.236   0.6% |
 Orthonormalize:                            83.978     0.004   0.0% |
  calc_s_matrix:                            15.135    15.135   0.1% |
  inverse-cholesky:                          1.483     1.483   0.0% |
  projections:                              45.905    45.905   0.2% |
  rotate_psi_s:                             21.451    21.451   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     102.314   102.314   0.4% |
-------------------------------------------------------------------
Total:                                             27089.945 100.0%

Memory usage: 2.09 GiB
Date: Tue Mar 28 02:20:53 2023
