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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 13:00:59 2023
Arch:   x86_64
Pid:    71901
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: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.58 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    PAu    PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Au                
                                                            
                Pd    PAu    AAu    PPd    Pd               
           Pd    PPd    PAu    PPd    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 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 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 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 Au    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 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 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     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 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 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    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 Au    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 Au     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 13:09:23  -240.577753
iter:   2 13:12:31  -223.539132  -1.31  -1.20
iter:   3 13:15:38  -220.730432  -1.32  -1.27
iter:   4 13:18:46  -234.704331  -0.83  -1.31
iter:   5 13:21:54  -204.629662  -0.93  -1.37
iter:   6 13:24:51  -192.961860  -1.90  -1.74
iter:   7 13:27:57  -188.430009  -1.92  -1.80
iter:   8 13:30:54  -187.913285  -2.50  -1.84
iter:   9 13:34:02  -187.582892  -2.10  -1.92
iter:  10 13:36:56  -186.011405  -2.57  -2.01
iter:  11 13:39:40  -185.803918  -2.99  -2.13
iter:  12 13:42:25  -185.655402c -3.12  -2.19
iter:  13 13:45:07  -185.477964c -2.92  -2.26
iter:  14 13:47:52  -185.470941c -3.33  -2.38
iter:  15 13:50:35  -185.445898c -3.76  -2.45
iter:  16 13:53:18  -185.465023c -3.61  -2.52
iter:  17 13:56:01  -185.444195c -3.95  -2.53
iter:  18 13:58:43  -185.387201c -3.91  -2.58
iter:  19 14:01:29  -185.378174c -4.21  -2.72
iter:  20 14:04:18  -185.377370c -4.30  -2.80
iter:  21 14:07:06  -185.369972c -4.39  -2.87
iter:  22 14:09:53  -185.375506c -4.63  -3.01
iter:  23 14:12:40  -185.373200c -4.79  -3.06
iter:  24 14:15:26  -185.364963c -5.11  -3.12
iter:  25 14:18:11  -185.363117c -4.94  -3.26
iter:  26 14:20:57  -185.361581c -5.09  -3.39
iter:  27 14:23:44  -185.360664c -5.50  -3.49
iter:  28 14:26:30  -185.360649c -5.63  -3.57
iter:  29 14:29:16  -185.359835c -5.58  -3.57
iter:  30 14:32:02  -185.359593c -5.93  -3.61
iter:  31 14:34:50  -185.358843c -5.96  -3.73
iter:  32 14:37:40  -185.358476c -6.13  -3.89
iter:  33 14:40:31  -185.358414c -6.45  -4.03c
iter:  34 14:43:17  -185.358372c -6.85  -4.12c
iter:  35 14:46:02  -185.358184c -6.72  -4.21c
iter:  36 14:48:47  -185.358267c -7.10  -4.22c
iter:  37 14:51:31  -185.358195c -7.47c -4.37c

Converged after 37 iterations.

Dipole moment: (-30.667117, -0.033482, -0.006592) |e|*Ang

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

Kinetic:       -305.592587
Potential:      +32.897124
External:        +0.000000
XC:             +93.592590
Entropy (-ST):   -3.548639
Local:           -4.481002
--------------------------
Free energy:   -187.132515
Extrapolated:  -185.358195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46047    1.47789
  0   478     -0.43772    1.38551
  0   479     -0.42426    1.32679
  0   480     -0.41901    1.30311

  1   477     -0.37838    1.10938
  1   478     -0.36405    1.03812
  1   479     -0.34743    0.95510
  1   480     -0.34157    0.92591


Fermi level: -0.35642

No gap

Forces in eV/Ang:
  0 Pd    0.22178    0.12157    0.08523
  1 Pd   -0.11467   -0.03094   -0.01500
  2 Pd   -0.08434   -0.08752   -0.02473
  3 Pd    0.00884    0.00858   -0.28455
  4 Au    0.21658   -0.01139    0.01005
  5 Au   -0.01164   -0.39690   -0.03397
  6 Au   -0.35303    0.21045   -0.00951
  7 Pd   -0.27133   -0.16080    0.08147
  8 Pd   -0.11015   -0.05782    0.25999
  9 Pd   -0.14902    0.05466    0.12183
 10 Pd   -0.12388    0.01085    0.07547
 11 Pd    0.17502   -0.00827   -0.05673
 12 Pd    0.16273    0.01876   -0.05196
 13 Au   -0.00190    0.01585    0.46943
 14 Au   -0.08689    0.17276    0.42900
 15 Pd   -0.21681   -0.13391   -0.10276
 16 Pd   -0.09132   -0.01443   -0.05137
 17 Au    0.09471   -0.17878   -0.45935
 18 Pd   -0.12792   -0.03720   -0.22127
 19 Pd    0.04191    0.21869   -0.09310
 20 Pd   -0.09620    0.19734    0.07972
 21 Au   -0.25522    0.27401    0.22097
 22 Pd    0.06536    0.20539    0.22013
 23 Pd   -0.16944    0.18543    0.21790
 24 Pd   -0.09018    0.19670   -0.04884
 25 Pd   -0.03617    0.03179   -0.05257
 26 Pd   -0.07555    0.05117    0.06069
 27 Pd   -0.18429    0.05866   -0.05698
 28 Pd   -0.21659    0.01631    0.09811
 29 Au   -0.00826   -0.02329    0.43960
 30 Pd   -0.06015    0.09110   -0.10541
 31 Pd   -0.07516    0.13181   -0.06990
 32 Pd   -0.06213   -0.07553   -0.04561
 33 Pd   -0.01776   -0.04450   -0.10776
 34 Au   -0.10877    0.18355   -0.42807
 35 Pd    0.13158   -0.01696    0.05699
 36 Pd   -0.04112   -0.17271    0.10123
 37 Pd    0.14602    0.11026    0.21402
 38 Pd    0.16061   -0.39476    0.21020
 39 Pd    0.15010   -0.00815    0.07019
 40 Pd    0.22879    0.20235   -0.34416
 41 Pd    0.05280   -0.11056    0.05498
 42 Pd    0.00732    0.00092   -0.07253
 43 Pd   -0.06275    0.03053    0.09397
 44 Pd   -0.16909    0.01767   -0.11631
 45 Pd   -0.02321    0.00972   -0.15166
 46 Pd    0.04107   -0.09597   -0.09967
 47 Pd    0.21546    0.10585   -0.07238
 48 Au    0.01199   -0.13526   -0.81301
 49 Pd    0.07797    0.18728   -0.07699
 50 Pd    0.20192   -0.02496   -0.05421
 51 Pd   -0.19886   -0.11952    0.05830
 52 Pd   -0.03082   -0.11892    0.24699
 53 Pd    0.06823    0.10018    0.06810
 54 Pd    0.07033   -0.03059   -0.06721
 55 Au    0.39505    0.08270    0.23030
 56 Pd    0.11377   -0.18477   -0.07024
 57 Au   -0.11433   -0.11981   -0.24045
 58 Pd    0.05225   -0.14893   -0.07037
 59 Pd    0.29489   -0.05460   -0.23487
 60 Pd    0.13947    0.00441   -0.10476
 61 Pd   -0.00697   -0.00327   -0.05708
 62 Au    0.21137   -0.10585    0.61659
 63 Pd    0.07698   -0.19978    0.07027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724450    0.012157   10.008523    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109569    2.454278    9.998500    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531366   -0.008752    9.997527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959449    2.458230    9.971545    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398988    3.275357   12.317838    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.957401    0.779434   12.313436    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.504498    3.297541   12.315882    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093903    0.803044   12.324980    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528786    1.632466   14.659664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943663    4.101086   14.645848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364942    1.639333   14.641212    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.813596    4.094794   14.627992    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231131    4.916620   16.945302    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795904    2.458957   16.997441    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368640    4.932020   16.993398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936884    2.443981   16.940221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530668    4.913301    9.994863    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.968036    7.354238    9.954065    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364537    4.911024    9.977873    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800285    7.393985    9.990690    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205238    8.210974   12.324805    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.770571    5.761269   12.338929    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383866    8.211780   12.338845    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941621    5.752412   12.338623    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368311    6.572662   14.628781    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792477    9.013543   14.628408    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207303    6.558110   14.639734    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615193    9.016230   14.627967    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355670    0.001631   16.960309    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.632797    7.369788   16.994458    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533785    0.009110   16.939956    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788577    7.385297   16.943508    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371116   -0.007553    9.995439    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794317    2.452922    9.989224    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.853866    0.018355    9.957193    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296666    2.455676   10.005699    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698160    3.259225   12.326956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.298110    0.830150   12.338234    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230919    3.237021   12.337853    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811104    0.818309   12.323851    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.237737    1.658483   14.599249    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638903    4.084564   14.639163    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703004    1.638340   14.626412    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114761    4.098673   14.643062    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522892    4.916511   16.938867    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118715    2.458344   16.935332    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706379    4.905147   16.940531    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305053    2.467957   16.943260    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216057    4.901218    9.918699    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641420    7.390844    9.992301    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.722464    4.912248    9.994579    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101150    7.360164   10.005830    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536718    8.179348   12.341532    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127859    5.743886   12.323642    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059420    8.188181   12.310111    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.673128    5.742138   12.339863    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063764    6.534515   14.626641    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459718    8.998383   14.609620    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545026    6.538099   14.626628    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.988054    9.004904   14.610178    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716219    0.000441   16.940022    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957868    7.371789   16.944790    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.885880   -0.010585   17.012157    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128734    7.352138   16.957525    ( 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 14:55:30  -194.560064  -1.57
iter:   2 14:58:12  -211.037055  -1.44  -1.86
iter:   3 15:00:58  -189.916459  -1.91  -1.66
iter:   4 15:03:41  -186.675533  -2.67  -2.05
iter:   5 15:06:26  -185.982024  -3.06  -2.32
iter:   6 15:09:09  -185.780842  -3.40  -2.50
iter:   7 15:11:55  -185.697154c -3.59  -2.63
iter:   8 15:14:37  -185.661653c -3.71  -2.76
iter:   9 15:17:24  -185.647029c -3.80  -2.90
iter:  10 15:20:09  -185.647470c -4.47  -3.06
iter:  11 15:22:56  -185.651350c -4.81  -3.09
iter:  12 15:25:43  -185.640595c -5.09  -3.08
iter:  13 15:28:31  -185.638262c -4.97  -3.19
iter:  14 15:31:15  -185.638235c -4.94  -3.31
iter:  15 15:34:00  -185.637222c -5.48  -3.42
iter:  16 15:36:41  -185.637475c -5.70  -3.50
iter:  17 15:39:28  -185.640480c -5.42  -3.50
iter:  18 15:42:13  -185.636661c -5.59  -3.42
iter:  19 15:44:58  -185.635529c -5.73  -3.57
iter:  20 15:47:42  -185.635509c -6.02  -3.78
iter:  21 15:50:28  -185.635284c -6.24  -3.85
iter:  22 15:53:16  -185.635345c -6.39  -3.92
iter:  23 15:56:05  -185.636192c -6.11  -4.00
iter:  24 15:58:53  -185.635366c -6.50  -3.85
iter:  25 16:01:43  -185.635454c -6.91  -4.07c
iter:  26 16:04:30  -185.635560c -7.04  -4.18c
iter:  27 16:07:19  -185.635588c -7.27  -4.22c
iter:  28 16:10:07  -185.635682c -7.24  -4.26c
iter:  29 16:12:56  -185.635818c -7.45c -4.34c

Converged after 29 iterations.

Dipole moment: (-30.899254, -1.857549, -0.004668) |e|*Ang

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

Kinetic:       -327.239287
Potential:      +51.980318
External:        +0.000000
XC:             +95.834764
Entropy (-ST):   -3.546280
Local:           -4.438472
--------------------------
Free energy:   -187.408958
Extrapolated:  -185.635818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46175    1.45474
  0   478     -0.44596    1.38991
  0   479     -0.42968    1.31880
  0   480     -0.42213    1.28448

  1   477     -0.38407    1.10189
  1   478     -0.37181    1.04094
  1   479     -0.35509    0.95740
  1   480     -0.34970    0.93052


Fermi level: -0.36362

No gap

Forces in eV/Ang:
  0 Pd    0.01609    0.02531    0.06559
  1 Pd   -0.02108   -0.03440   -0.00598
  2 Pd   -0.03764    0.01145   -0.03482
  3 Pd   -0.03052   -0.01998   -0.03326
  4 Au   -0.11289   -0.02573   -0.04841
  5 Au   -0.05897    0.16050   -0.05417
  6 Au    0.05798   -0.12348   -0.00064
  7 Pd    0.00091    0.02884    0.06724
  8 Pd   -0.07717    0.01415   -0.06658
  9 Pd    0.02222   -0.00323    0.06504
 10 Pd    0.00133    0.03378    0.08400
 11 Pd   -0.00243    0.00546    0.16163
 12 Pd    0.04628    0.00546   -0.03828
 13 Au    0.03297   -0.02397    0.16933
 14 Au   -0.01029    0.02879    0.17016
 15 Pd   -0.08327   -0.00269   -0.02128
 16 Pd   -0.02592   -0.00898   -0.03366
 17 Au   -0.00759    0.04161   -0.15473
 18 Pd   -0.02680   -0.01884   -0.04406
 19 Pd    0.04307    0.04246    0.00677
 20 Pd   -0.04849   -0.06366    0.00663
 21 Au    0.14419    0.01005   -0.20923
 22 Pd   -0.07816    0.07800   -0.10443
 23 Pd   -0.03920    0.06144   -0.01553
 24 Pd   -0.05244    0.00432    0.14119
 25 Pd    0.02477    0.03229    0.02894
 26 Pd    0.04009    0.05730    0.09529
 27 Pd   -0.06731   -0.09975    0.09692
 28 Pd   -0.02785   -0.03561   -0.00009
 29 Au    0.02701    0.00325    0.19073
 30 Pd   -0.05333   -0.01126   -0.02213
 31 Pd   -0.02506    0.07833   -0.05270
 32 Pd   -0.01900   -0.00552   -0.04586
 33 Pd   -0.01839    0.00000   -0.05553
 34 Au    0.04213   -0.04546   -0.13953
 35 Pd    0.06537   -0.00183    0.05259
 36 Pd   -0.03008   -0.02319    0.04202
 37 Pd    0.00609   -0.09689   -0.07834
 38 Pd    0.09231    0.12709   -0.14358
 39 Pd    0.07620   -0.06510   -0.06073
 40 Pd    0.01413   -0.09936    0.19110
 41 Pd    0.05012    0.00043    0.02829
 42 Pd    0.05367    0.00164    0.03033
 43 Pd   -0.05378   -0.02926    0.01653
 44 Pd   -0.08176   -0.00311   -0.03312
 45 Pd   -0.04163    0.00944   -0.04894
 46 Pd    0.01167   -0.02490   -0.02372
 47 Pd    0.07468   -0.00365   -0.05781
 48 Au    0.01771    0.01840   -0.17620
 49 Pd   -0.02393    0.01073    0.00981
 50 Pd    0.04545   -0.02070    0.02047
 51 Pd   -0.01522   -0.02038    0.04994
 52 Pd    0.10287    0.02845   -0.14257
 53 Pd    0.04739    0.03412    0.00834
 54 Pd    0.03104   -0.01648   -0.05938
 55 Au   -0.15997   -0.07681   -0.15527
 56 Pd    0.01034   -0.01416    0.15964
 57 Au    0.05673    0.05132    0.22984
 58 Pd    0.00137   -0.01864    0.06564
 59 Pd   -0.03454    0.05074    0.06115
 60 Pd    0.06890    0.01874   -0.08632
 61 Pd   -0.02159    0.02075   -0.06174
 62 Au    0.03281   -0.00640    0.13157
 63 Pd    0.02044   -0.05199   -0.02173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729958    0.016888   10.016804    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105397    2.450173    9.997620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526000   -0.009080    9.993485    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956435    2.456305    9.963168    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.391023    3.272490   12.312989    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.951079    0.789217   12.307227    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.504403    3.288371   12.315651    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.089300    0.803253   12.333367    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518872    1.632934   14.657256    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943389    4.101697   14.654706    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362935    1.643026   14.651235    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816374    4.095217   14.643781    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238750    4.917511   16.940430    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799292    2.456745   17.023138    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366068    4.937997   17.018481    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.924490    2.441384   16.936234    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526398    4.912120    9.990481    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.968887    7.355461    9.930057    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359542    4.908424    9.969470    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805480    7.402176    9.989781    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198541    8.207784   12.326873    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.781115    5.767055   12.321044    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376887    8.223429   12.331820    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.934620    5.761997   12.340784    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361309    6.576516   14.642586    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794421    9.017444   14.630501    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210154    6.564941   14.650673    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.605018    9.006895   14.637037    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349031   -0.001782   16.961998    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635457    7.369722   17.021859    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527210    0.009518   16.935835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784676    7.395706   16.936830    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368069   -0.009433    9.989890    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792102    2.452152    9.981597    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.856355    0.016815    9.935305    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.305727    2.455192   10.012143    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694326    3.253829   12.333069    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301269    0.822004   12.333810    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243279    3.243374   12.326593    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.821610    0.811412   12.318765    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.243164    1.651675   14.613121    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645017    4.082694   14.643050    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708700    1.638526   14.628304    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108095    4.096166   14.646403    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.511481    4.916494   16.933417    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113994    2.459492   16.927628    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708300    4.900901   16.936344    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.316532    2.469411   16.936008    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218103    4.900786    9.886342    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640287    7.395199    9.991987    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.730675    4.909669    9.995764    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096128    7.355980   10.012021    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546860    8.180241   12.331014    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133958    5.749160   12.325686    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063858    8.185941   12.302786    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.663368    5.735599   12.327737    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066807    6.529847   14.641991    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.463626    9.001634   14.629307    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546072    6.533587   14.632221    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.989575    9.009224   14.612457    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725783    0.002462   16.929251    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955507    7.373886   16.937396    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.892943   -0.013081   17.036484    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132188    7.343285   16.956487    ( 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 16:16:58  -187.637373  -2.24
iter:   2 16:19:47  -187.960048  -2.26  -2.20
iter:   3 16:22:34  -188.111395c -2.59  -2.20
iter:   4 16:25:23  -185.789785  -3.25  -2.14
iter:   5 16:28:09  -185.729684  -4.06  -2.84
iter:   6 16:30:58  -185.711948c -4.11  -2.98
iter:   7 16:33:45  -185.705735c -4.76  -3.08
iter:   8 16:36:36  -185.699092c -4.54  -3.18
iter:   9 16:39:26  -185.697563c -4.88  -3.34
iter:  10 16:42:14  -185.697139c -5.29  -3.45
iter:  11 16:45:05  -185.702444c -5.41  -3.52
iter:  12 16:47:54  -185.696671c -5.68  -3.34
iter:  13 16:50:44  -185.696470c -5.57  -3.64
iter:  14 16:53:35  -185.696606c -5.86  -3.76
iter:  15 16:56:22  -185.696447c -6.42  -3.83
iter:  16 16:59:09  -185.696349c -6.50  -3.90
iter:  17 17:01:54  -185.698136c -5.75  -3.95
iter:  18 17:04:39  -185.696204c -6.07  -3.67
iter:  19 17:07:26  -185.696013c -6.72  -4.01c
iter:  20 17:10:14  -185.695984c -6.98  -4.26c
iter:  21 17:13:00  -185.695947c -7.13  -4.36c
iter:  22 17:15:45  -185.695954c -7.23  -4.46c
iter:  23 17:18:36  -185.696006c -7.29  -4.55c
iter:  24 17:21:26  -185.695945c -7.76c -4.51c

Converged after 24 iterations.

Dipole moment: (-30.787915, -1.743718, -0.001138) |e|*Ang

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

Kinetic:       -330.437469
Potential:      +54.512899
External:        +0.000000
XC:             +96.507365
Entropy (-ST):   -3.542214
Local:           -4.507634
--------------------------
Free energy:   -187.467052
Extrapolated:  -185.695945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46447    1.44795
  0   478     -0.45055    1.39060
  0   479     -0.43490    1.32237
  0   480     -0.42619    1.28281

  1   477     -0.38801    1.09950
  1   478     -0.37813    1.05036
  1   479     -0.35902    0.95492
  1   480     -0.35252    0.92250


Fermi level: -0.36805

No gap

Forces in eV/Ang:
  0 Pd   -0.02188   -0.00598   -0.00839
  1 Pd    0.02120   -0.01387   -0.00422
  2 Pd   -0.00599    0.03395   -0.02256
  3 Pd   -0.03288   -0.01049   -0.02831
  4 Au    0.01386    0.04687    0.00987
  5 Au    0.01543    0.02567    0.01492
  6 Au    0.04153   -0.01168   -0.00908
  7 Pd    0.05608    0.03194    0.01795
  8 Pd    0.01709    0.01601   -0.09401
  9 Pd    0.05429   -0.00636    0.01106
 10 Pd    0.02748    0.00313    0.01929
 11 Pd   -0.03282    0.01241    0.03851
 12 Pd   -0.00206    0.00291    0.00683
 13 Au    0.00456   -0.01522    0.09893
 14 Au    0.00593   -0.02733    0.10913
 15 Pd   -0.01640    0.02469    0.00901
 16 Pd    0.01169   -0.01673   -0.00967
 17 Au   -0.00000    0.02632   -0.09601
 18 Pd   -0.00359    0.00213   -0.00468
 19 Pd    0.00745   -0.01089   -0.02783
 20 Pd    0.02127   -0.01373    0.00575
 21 Au    0.00328   -0.07953   -0.06117
 22 Pd   -0.03952   -0.06568   -0.07715
 23 Pd    0.07168   -0.00719   -0.06070
 24 Pd    0.03952   -0.06079   -0.01421
 25 Pd   -0.00878   -0.01676   -0.03730
 26 Pd    0.03172   -0.01305    0.01275
 27 Pd    0.04231   -0.04434    0.01252
 28 Pd    0.01551   -0.01431    0.01890
 29 Au    0.01455   -0.00186    0.13731
 30 Pd   -0.00755   -0.01474    0.02838
 31 Pd    0.00486    0.01843    0.00540
 32 Pd   -0.00139    0.01688   -0.03544
 33 Pd   -0.00307    0.00253   -0.02416
 34 Au    0.02854   -0.03711   -0.09469
 35 Pd    0.01163    0.00329    0.00238
 36 Pd    0.02591    0.02987    0.01610
 37 Pd   -0.07177   -0.03435   -0.05609
 38 Pd   -0.05999    0.09097   -0.07173
 39 Pd    0.02261   -0.01784   -0.01869
 40 Pd   -0.03822   -0.05450    0.12723
 41 Pd   -0.02228    0.02975   -0.04991
 42 Pd   -0.01180   -0.01154   -0.01199
 43 Pd    0.00923   -0.01560   -0.07534
 44 Pd   -0.01221   -0.02103    0.02354
 45 Pd   -0.01061    0.00504    0.02964
 46 Pd   -0.01290    0.00869    0.05758
 47 Pd    0.00065   -0.03665    0.00406
 48 Au    0.00846    0.02137   -0.11547
 49 Pd   -0.03508   -0.02774   -0.00524
 50 Pd   -0.00664   -0.01556    0.01607
 51 Pd    0.02880    0.00738   -0.00479
 52 Pd    0.03400    0.05803   -0.08697
 53 Pd   -0.02431   -0.02691    0.03570
 54 Pd   -0.00909    0.02297    0.07484
 55 Au   -0.05850   -0.01431   -0.06458
 56 Pd   -0.05144    0.04069    0.02679
 57 Au    0.03196    0.02739    0.07922
 58 Pd   -0.02441    0.04252    0.00373
 59 Pd   -0.08147    0.04013    0.06042
 60 Pd   -0.00114    0.02120   -0.01562
 61 Pd   -0.02690    0.02269    0.00497
 62 Au   -0.00003    0.01470    0.09040
 63 Pd    0.00271    0.01234    0.03160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.730444    0.018538   10.019055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106037    2.446706    9.996648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522791   -0.005238    9.988911    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951054    2.454307    9.954499    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.391787    3.277774   12.312772    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.950963    0.793099   12.306919    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.507436    3.285242   12.314280    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093376    0.806476   12.339181    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517070    1.634835   14.645635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949551    4.101436   14.660038    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365082    1.644762   14.657733    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814134    4.096975   14.653851    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242192    4.918337   16.939348    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.801027    2.454065   17.048459    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365384    4.937552   17.044683    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.916572    2.442883   16.935377    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525890    4.909364    9.987341    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.969853    7.358136    9.905767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356466    4.907574    9.964437    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808525    7.405019    9.985052    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198479    8.206284   12.328914    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.783248    5.760230   12.308397    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369690    8.219940   12.320643    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940731    5.765566   12.334884    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363651    6.571016   14.644934    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793627    9.016715   14.625790    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214845    6.565834   14.656488    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.605999    8.998210   14.641350    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.347345   -0.004738   16.965819    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.638250    7.369281   17.052714    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523560    0.008321   16.937528    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783487    7.402623   16.934822    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366414   -0.008327    9.982925    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790818    2.451916    9.975011    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.860256    0.012613    9.912127    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311273    2.455352   10.015029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696244    3.254813   12.338014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293692    0.815438   12.326300    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240473    3.254935   12.314660    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.829254    0.806639   12.315046    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.241468    1.643499   14.632454    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644435    4.085289   14.638011    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709065    1.637038   14.626797    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106659    4.093442   14.638030    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.504801    4.913777   16.933934    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110816    2.460625   16.927959    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707498    4.899964   16.941996    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.322010    2.465714   16.933610    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220015    4.902553    9.854090    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635735    7.394259    9.990620    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.733978    4.906527    9.997939    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096905    7.354717   10.013865    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554618    8.187515   12.317537    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133208    5.748014   12.331677    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064622    8.188071   12.309951    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.655050    5.732076   12.316624    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061703    6.532447   14.650235    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.468423    9.005556   14.644853    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543504    6.536745   14.634090    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.981212    9.015690   14.619684    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.729832    0.006031   16.922788    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951037    7.377626   16.935183    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.896822   -0.012694   17.061255    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134262    7.340553   16.960909    ( 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 17:25:28  -186.386131  -2.57
iter:   2 17:28:13  -187.005248  -2.65  -2.39
iter:   3 17:31:00  -186.589565  -2.96  -2.30
iter:   4 17:33:47  -185.747673  -3.77  -2.36
iter:   5 17:36:33  -185.737671  -4.55  -3.08
iter:   6 17:39:20  -185.733114c -4.55  -3.17
iter:   7 17:42:05  -185.729504c -4.99  -3.26
iter:   8 17:44:51  -185.727784c -4.95  -3.39
iter:   9 17:47:38  -185.727760c -5.55  -3.53
iter:  10 17:50:23  -185.729385c -5.68  -3.56
iter:  11 17:53:09  -185.727009c -5.78  -3.51
iter:  12 17:55:53  -185.726924c -5.91  -3.70
iter:  13 17:58:41  -185.726440c -6.00  -3.87
iter:  14 18:01:24  -185.726535c -6.46  -3.90
iter:  15 18:04:12  -185.726381c -6.66  -3.99
iter:  16 18:06:57  -185.726523c -6.70  -3.99
iter:  17 18:09:44  -185.726253c -6.66  -4.01c
iter:  18 18:12:28  -185.726207c -6.54  -4.14c
iter:  19 18:15:14  -185.726151c -7.11  -4.33c
iter:  20 18:17:57  -185.726198c -7.22  -4.41c
iter:  21 18:20:39  -185.726139c -7.44c -4.49c

Converged after 21 iterations.

Dipole moment: (-30.182840, -1.920709, -0.001521) |e|*Ang

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

Kinetic:       -336.182085
Potential:      +59.282428
External:        +0.000000
XC:             +97.458082
Entropy (-ST):   -3.533740
Local:           -4.517694
--------------------------
Free energy:   -187.493009
Extrapolated:  -185.726139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46813    1.44584
  0   478     -0.45307    1.38351
  0   479     -0.43980    1.32556
  0   480     -0.43177    1.28918

  1   477     -0.39240    1.10052
  1   478     -0.38237    1.05066
  1   479     -0.36334    0.95555
  1   480     -0.35475    0.91280


Fermi level: -0.37223

No gap

Forces in eV/Ang:
  0 Pd   -0.01121   -0.01087   -0.02890
  1 Pd    0.01847    0.00454   -0.00325
  2 Pd    0.01548    0.01382    0.00082
  3 Pd    0.00020    0.00099   -0.00618
  4 Au    0.02079   -0.02994    0.00838
  5 Au    0.08013   -0.02203    0.00409
  6 Au    0.05981    0.06293   -0.03354
  7 Pd   -0.00170   -0.01851   -0.03385
  8 Pd    0.05556   -0.01073    0.00284
  9 Pd    0.03162    0.02966    0.00411
 10 Pd    0.03724   -0.00829    0.00247
 11 Pd   -0.01725   -0.01603    0.02431
 12 Pd   -0.01955   -0.00729    0.02304
 13 Au   -0.01861    0.00455    0.03697
 14 Au    0.00333   -0.01285    0.03515
 15 Pd    0.01181    0.00386    0.01063
 16 Pd    0.01697    0.00350    0.00940
 17 Au    0.00314   -0.01617   -0.05374
 18 Pd    0.00406    0.00223   -0.02470
 19 Pd   -0.00915   -0.02317   -0.03516
 20 Pd    0.01254   -0.00373   -0.01098
 21 Au    0.00780   -0.01301    0.00372
 22 Pd    0.01411   -0.07080   -0.01336
 23 Pd    0.01291   -0.00768   -0.04872
 24 Pd    0.03274   -0.04005   -0.03345
 25 Pd   -0.02761   -0.04111   -0.04959
 26 Pd    0.01137   -0.02707   -0.01261
 27 Pd    0.04965    0.00749    0.02883
 28 Pd    0.00678    0.00996    0.03569
 29 Au   -0.00610    0.00156    0.05878
 30 Pd    0.02650    0.00135    0.00319
 31 Pd    0.00695   -0.02317    0.01460
 32 Pd    0.00727    0.00199    0.00318
 33 Pd    0.00561   -0.00350   -0.00403
 34 Au   -0.01364    0.00886   -0.05761
 35 Pd   -0.02103    0.00613   -0.01280
 36 Pd   -0.00335    0.00433   -0.01571
 37 Pd   -0.04536    0.04800   -0.00290
 38 Pd   -0.06399   -0.01189    0.00246
 39 Pd   -0.01913    0.02834   -0.00327
 40 Pd   -0.04896    0.04338    0.01619
 41 Pd   -0.04501    0.00368   -0.03817
 42 Pd   -0.04661   -0.00484   -0.03990
 43 Pd    0.02417    0.02209   -0.01429
 44 Pd    0.01755   -0.01528    0.01185
 45 Pd    0.01765    0.00408    0.01736
 46 Pd   -0.01481    0.00924    0.03466
 47 Pd   -0.03010   -0.00569    0.02433
 48 Au   -0.00588    0.00260   -0.07089
 49 Pd    0.00011   -0.00607    0.00028
 50 Pd   -0.00908   -0.00269    0.00487
 51 Pd    0.00966    0.00460    0.00470
 52 Pd   -0.03142    0.00088   -0.02151
 53 Pd   -0.01437    0.00824    0.01568
 54 Pd    0.00199    0.01113    0.05862
 55 Au    0.00508    0.03410   -0.01378
 56 Pd   -0.04787    0.02929   -0.00046
 57 Au    0.00722   -0.00041   -0.01712
 58 Pd   -0.00146    0.02630   -0.04572
 59 Pd   -0.02478   -0.01702    0.00218
 60 Pd   -0.02004    0.00457    0.01899
 61 Pd    0.00454   -0.01340    0.01809
 62 Au   -0.02093    0.01193    0.07884
 63 Pd   -0.01274    0.02383    0.05535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729963    0.018379   10.017452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107934    2.445551    9.995789    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522959   -0.002324    9.986969    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948983    2.453486    9.949934    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392835    3.274663   12.312806    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.960252    0.793745   12.306132    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.516595    3.290572   12.309428    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093635    0.805138   12.337915    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522020    1.634098   14.642036    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955541    4.105356   14.663720    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370335    1.644888   14.661812    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811602    4.095427   14.663152    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241919    4.917758   16.941159    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799738    2.453462   17.064997    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365212    4.936758   17.061141    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.913680    2.443427   16.935850    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527227    4.908851    9.986886    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970592    7.357191    9.887625    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355289    4.907145    9.958323    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809165    7.404154    9.979032    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198854    8.204481   12.328346    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.787357    5.757516   12.301475    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368076    8.211776   12.314110    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942858    5.767281   12.327008    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367285    6.564774   14.644062    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790200    9.011840   14.618437    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218309    6.563843   14.658592    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.610959    8.994836   14.648293    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.346672   -0.004949   16.971818    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.638763    7.369383   17.074035    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524789    0.008148   16.937685    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783366    7.403432   16.934912    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366371   -0.008060    9.980358    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790775    2.451283    9.971236    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.860158    0.012102    9.894176    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311713    2.456128   10.015384    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695577    3.254746   12.338421    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286099    0.818190   12.322698    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233599    3.258300   12.309153    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.830793    0.807676   12.312463    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.235366    1.645367   14.643149    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639517    4.086229   14.632323    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704160    1.636030   14.621582    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108166    4.095071   14.634438    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.503151    4.910989   16.934656    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111341    2.461700   16.928937    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705667    4.900170   16.947378    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.321628    2.464126   16.934766    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220165    4.903453    9.830211    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634181    7.393874    9.990314    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.735129    4.904813    9.999488    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097596    7.354261   10.016200    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554704    8.189939   12.308543    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132281    5.749765   12.335724    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065928    8.189698   12.318229    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.650958    5.734181   12.308984    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054465    6.536291   14.655682    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471632    9.007388   14.651184    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542765    6.540334   14.629786    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975611    9.016155   14.622696    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.730091    0.008019   16.921442    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949942    7.377306   16.935515    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.896311   -0.011396   17.082727    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133760    7.341375   16.969144    ( 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 18:24:47  -186.030313  -2.86
iter:   2 18:27:33  -185.873104  -3.08  -2.56
iter:   3 18:30:21  -185.753258c -4.01  -2.83
iter:   4 18:33:07  -185.762313c -4.60  -3.14
iter:   5 18:35:56  -185.744098c -4.94  -3.02
iter:   6 18:38:42  -185.740043c -4.86  -3.31
iter:   7 18:41:29  -185.739266c -5.15  -3.48
iter:   8 18:44:16  -185.738844c -5.69  -3.60
iter:   9 18:47:04  -185.738809c -6.05  -3.67
iter:  10 18:49:52  -185.740062c -5.80  -3.74
iter:  11 18:52:39  -185.739320c -5.76  -3.58
iter:  12 18:55:27  -185.738335c -6.25  -3.76
iter:  13 18:58:15  -185.738380c -6.65  -4.00
iter:  14 19:01:02  -185.738261c -6.89  -4.04c
iter:  15 19:03:50  -185.738310c -6.63  -4.11c
iter:  16 19:06:36  -185.738137c -6.72  -4.20c
iter:  17 19:09:22  -185.738194c -7.00  -4.19c
iter:  18 19:12:09  -185.738082c -7.30  -4.34c
iter:  19 19:14:56  -185.738117c -7.65c -4.49c

Converged after 19 iterations.

Dipole moment: (-29.540560, -2.281625, -0.003273) |e|*Ang

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

Kinetic:       -340.896948
Potential:      +63.218703
External:        +0.000000
XC:             +98.232310
Entropy (-ST):   -3.528571
Local:           -4.527896
--------------------------
Free energy:   -187.502402
Extrapolated:  -185.738117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47112    1.44668
  0   478     -0.45486    1.37932
  0   479     -0.44328    1.32871
  0   480     -0.43509    1.29167

  1   477     -0.39521    1.10065
  1   478     -0.38412    1.04554
  1   479     -0.36653    0.95762
  1   480     -0.35651    0.90779


Fermi level: -0.37501

No gap

Forces in eV/Ang:
  0 Pd   -0.01623   -0.01530   -0.01751
  1 Pd    0.00675    0.00988    0.00876
  2 Pd    0.01965   -0.00460    0.02157
  3 Pd    0.02024    0.00065   -0.00655
  4 Au    0.03337    0.01569    0.00815
  5 Au    0.00374   -0.04830    0.02085
  6 Au   -0.00481    0.01408    0.01475
  7 Pd    0.00588   -0.00817   -0.02839
  8 Pd    0.02171   -0.01321    0.00136
  9 Pd    0.00726    0.02436   -0.00661
 10 Pd    0.01859   -0.00940    0.01418
 11 Pd   -0.01671   -0.00760   -0.00473
 12 Pd   -0.01550   -0.00515    0.02567
 13 Au   -0.02366    0.00912    0.00787
 14 Au   -0.00316   -0.00023   -0.00481
 15 Pd    0.02516   -0.00154    0.01163
 16 Pd    0.00365    0.01832   -0.00745
 17 Au   -0.00266   -0.00257   -0.01188
 18 Pd    0.01905   -0.00838   -0.01078
 19 Pd   -0.01016   -0.01634   -0.02861
 20 Pd    0.01862    0.03625   -0.00762
 21 Au   -0.01548   -0.02596    0.02279
 22 Pd    0.00268   -0.01913    0.00360
 23 Pd    0.01954    0.00129   -0.02785
 24 Pd    0.01496   -0.01647   -0.02520
 25 Pd   -0.01384   -0.01433   -0.01276
 26 Pd   -0.00208   -0.01481   -0.00591
 27 Pd    0.00789    0.02950    0.01746
 28 Pd    0.01029    0.01597    0.03566
 29 Au   -0.02211   -0.00289    0.00267
 30 Pd    0.00619   -0.00175   -0.01799
 31 Pd    0.00983   -0.02324    0.00298
 32 Pd    0.01120   -0.01397    0.01006
 33 Pd    0.00608    0.00312   -0.00152
 34 Au   -0.01168    0.00985   -0.00759
 35 Pd   -0.02707    0.00680   -0.01696
 36 Pd    0.01523    0.00684   -0.01763
 37 Pd   -0.01300    0.02095    0.01456
 38 Pd   -0.03115   -0.01904    0.02272
 39 Pd    0.00297    0.00809    0.00082
 40 Pd   -0.02546    0.03867   -0.01895
 41 Pd   -0.01375   -0.00176   -0.01040
 42 Pd   -0.01628   -0.00080   -0.01629
 43 Pd    0.00978    0.00844    0.00929
 44 Pd    0.02000    0.00802   -0.00551
 45 Pd    0.00675   -0.00719   -0.01896
 46 Pd   -0.00985    0.00178   -0.00668
 47 Pd   -0.02388    0.00948    0.01211
 48 Au   -0.00440   -0.00675   -0.01937
 49 Pd    0.01643    0.00886   -0.00161
 50 Pd   -0.01198    0.00246    0.00094
 51 Pd   -0.00120    0.00682    0.00388
 52 Pd   -0.02194    0.00678   -0.00091
 53 Pd   -0.02710    0.00326    0.00456
 54 Pd    0.00023   -0.00131    0.02535
 55 Au    0.03604    0.01143    0.01339
 56 Pd   -0.01738   -0.00116    0.01094
 57 Au    0.01679   -0.00754   -0.01905
 58 Pd    0.00315    0.01302   -0.01843
 59 Pd    0.00391   -0.02072   -0.02369
 60 Pd   -0.01702   -0.00375    0.00184
 61 Pd    0.01016   -0.01812    0.00228
 62 Au   -0.01443   -0.00069    0.02438
 63 Pd   -0.00798    0.01448    0.02605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727762    0.016548   10.015437    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109082    2.446292    9.996668    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525164   -0.002133    9.988972    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950777    2.453240    9.948294    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.396059    3.275965   12.313452    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.961910    0.789617   12.308195    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.518457    3.292047   12.310374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094790    0.804355   12.334710    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525080    1.632558   14.640611    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957896    4.108913   14.663955    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373700    1.644017   14.664858    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808866    4.094311   14.665551    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240175    4.917061   16.944378    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796893    2.454238   17.069888    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364814    4.936585   17.064539    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.915783    2.443496   16.937307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527819    4.910904    9.985670    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970248    7.357259    9.882077    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357318    4.905946    9.955815    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808342    7.402104    9.974577    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.200961    8.207892   12.327308    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.787519    5.753514   12.301121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367377    8.208279   12.312241    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945637    5.768010   12.321786    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369515    6.561394   14.641923    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788122    9.009428   14.615793    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219102    6.562050   14.658931    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.612538    8.996936   14.652439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.347840   -0.003357   16.977154    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636401    7.369091   17.079397    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525390    0.007699   16.935515    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784436    7.401251   16.934969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367640   -0.009650    9.980753    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791379    2.451602    9.970022    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.859205    0.012611    9.889273    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308887    2.457101   10.013728    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697190    3.255625   12.336602    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282944    0.820301   12.322925    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229022    3.258107   12.309519    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.831912    0.808313   12.311545    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231010    1.649334   14.644755    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637270    4.086353   14.630119    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701701    1.635743   14.618965    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109291    4.096094   14.634813    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.504816    4.911397   16.934021    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111935    2.461083   16.926634    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704169    4.900345   16.947540    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.319016    2.464797   16.936080    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219798    4.903101    9.822883    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635580    7.394729    9.990198    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.734007    4.904646   10.000114    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097707    7.354989   10.017390    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552933    8.191648   12.305362    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129054    5.750566   12.337062    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066329    8.189776   12.322537    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.652926    5.735244   12.307752    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050948    6.536974   14.659298    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.474848    9.007351   14.652109    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542926    6.542639   14.627368    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974392    9.014238   14.621152    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.728449    0.008093   16.920841    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950772    7.375253   16.935446    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.894513   -0.011171   17.090039    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132788    7.343105   16.973586    ( 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 19:18:58  -185.840826  -3.40
iter:   2 19:21:47  -185.983482  -3.47  -2.82
iter:   3 19:24:36  -185.895218c -3.75  -2.66
iter:   4 19:27:26  -185.743910c -4.46  -2.70
iter:   5 19:30:15  -185.743210c -5.30  -3.49
iter:   6 19:33:01  -185.742029c -5.50  -3.57
iter:   7 19:35:49  -185.741535c -5.58  -3.70
iter:   8 19:38:35  -185.741524c -6.03  -3.86
iter:   9 19:41:21  -185.741458c -6.43  -3.95
iter:  10 19:44:09  -185.742139c -6.31  -3.97
iter:  11 19:46:42  -185.741488c -6.37  -3.88
iter:  12 19:49:11  -185.741393c -6.87  -4.23c
iter:  13 19:51:41  -185.741418c -7.22  -4.31c
iter:  14 19:54:12  -185.741377c -7.37  -4.34c
iter:  15 19:56:44  -185.741303c -7.43c -4.41c

Converged after 15 iterations.

Dipole moment: (-29.343188, -2.295645, -0.003108) |e|*Ang

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

Kinetic:       -342.233066
Potential:      +64.310704
External:        +0.000000
XC:             +98.469587
Entropy (-ST):   -3.528046
Local:           -4.524505
--------------------------
Free energy:   -187.505326
Extrapolated:  -185.741303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47248    1.44749
  0   478     -0.45580    1.37836
  0   479     -0.44447    1.32883
  0   480     -0.43627    1.29176

  1   477     -0.39648    1.10119
  1   478     -0.38498    1.04400
  1   479     -0.36791    0.95870
  1   480     -0.35758    0.90732


Fermi level: -0.37617

No gap

Forces in eV/Ang:
  0 Pd   -0.00818   -0.00354   -0.00122
  1 Pd    0.00347    0.00362    0.01109
  2 Pd    0.00276   -0.00420    0.00838
  3 Pd    0.01131   -0.00175    0.02247
  4 Au   -0.02716   -0.02649   -0.00069
  5 Au    0.01514    0.01835    0.00721
  6 Au    0.00593    0.00302    0.00281
  7 Pd   -0.02188   -0.00029   -0.01733
  8 Pd   -0.00574    0.00639    0.01154
  9 Pd   -0.02021   -0.00424   -0.01229
 10 Pd   -0.00860   -0.00816   -0.00399
 11 Pd    0.00386    0.00328    0.00378
 12 Pd   -0.00865   -0.00652    0.01244
 13 Au   -0.00333    0.00663    0.00541
 14 Au   -0.00513    0.00366   -0.00693
 15 Pd    0.00292    0.00495    0.00210
 16 Pd    0.00001    0.00466    0.00338
 17 Au   -0.00269    0.00138    0.00108
 18 Pd    0.00651    0.00041   -0.00667
 19 Pd    0.00190   -0.00898    0.00500
 20 Pd   -0.01418   -0.02769   -0.00142
 21 Au    0.02590    0.03536    0.00371
 22 Pd    0.01330    0.01094   -0.00259
 23 Pd   -0.02003    0.00186   -0.01160
 24 Pd   -0.00078    0.01560   -0.01006
 25 Pd   -0.00516    0.00218    0.00546
 26 Pd   -0.00493    0.00251   -0.02173
 27 Pd    0.00308    0.00745    0.01141
 28 Pd    0.00731   -0.00487    0.01435
 29 Au   -0.00639    0.00192   -0.01314
 30 Pd   -0.01190    0.00186   -0.01421
 31 Pd   -0.00216   -0.00849   -0.00370
 32 Pd    0.00684   -0.00061    0.01108
 33 Pd   -0.00085   -0.00556   -0.00231
 34 Au   -0.00030    0.00632    0.00379
 35 Pd   -0.00821   -0.00172   -0.00554
 36 Pd   -0.00182   -0.00719   -0.01364
 37 Pd    0.02328    0.00556    0.00587
 38 Pd    0.03136   -0.00979    0.01418
 39 Pd   -0.01321   -0.00024    0.00284
 40 Pd    0.01091    0.00607   -0.01264
 41 Pd    0.00555   -0.00681    0.00603
 42 Pd    0.00092   -0.00064    0.00290
 43 Pd    0.00053   -0.00032    0.01592
 44 Pd    0.00569    0.00873   -0.00954
 45 Pd    0.00004   -0.00718   -0.02843
 46 Pd    0.00273   -0.00219   -0.01796
 47 Pd   -0.01286   -0.00218   -0.00313
 48 Au    0.00681    0.00860    0.01002
 49 Pd    0.00002   -0.00204   -0.00004
 50 Pd   -0.00932   -0.00009   -0.00677
 51 Pd    0.00285    0.00269   -0.00267
 52 Pd   -0.00343   -0.00812    0.00695
 53 Pd    0.01237   -0.00205   -0.00285
 54 Pd    0.00391   -0.00795    0.01157
 55 Au   -0.00563    0.00559    0.01557
 56 Pd    0.01063    0.00109    0.01096
 57 Au   -0.00115   -0.00758    0.00026
 58 Pd   -0.00138   -0.00405   -0.00736
 59 Pd    0.01663   -0.00246   -0.01388
 60 Pd   -0.01753   -0.00376   -0.01213
 61 Pd    0.00381    0.00039   -0.00826
 62 Au    0.00581   -0.00019   -0.00749
 63 Pd   -0.00782    0.00218   -0.00318

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.855    55.855   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    289.199   289.199   1.2% |
Hamiltonian:                                34.373     0.171   0.0% |
 Atomic:                                     2.511     0.627   0.0% |
  XC Correction:                             1.884     1.884   0.0% |
 Calculate atomic Hamiltonians:             24.352    24.352   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 7.232     7.232   0.0% |
LCAO initialization:                       296.826     0.412   0.0% |
 LCAO eigensolver:                          14.062     0.008   0.0% |
  Calculate projections:                     0.213     0.213   0.0% |
  DenseAtomicCorrection:                     0.196     0.196   0.0% |
  Distribute overlap matrix:                 0.389     0.389   0.0% |
  Orbital Layouts:                           4.142     4.142   0.0% |
  Potential matrix:                          8.969     8.969   0.0% |
  Sum over cells:                            0.145     0.145   0.0% |
 LCAO to grid:                             279.750   279.750   1.1% |
 Set positions (LCAO WFS):                   2.601     0.674   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.457     1.457   0.0% |
  ST tci:                                    0.384     0.384   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                0.938     0.938   0.0% |
Redistribute:                                0.071     0.071   0.0% |
SCF-cycle:                               24220.154    35.767   0.1% |
 Davidson:                               21822.612  4111.420  16.5% |------|
  Apply H:                                1661.303  1624.617   6.5% |--|
   HMM T:                                   36.687    36.687   0.1% |
  Subspace diag:                          3302.168     0.050   0.0% |
   calc_h_matrix:                         2329.765   652.677   2.6% ||
    Apply H:                              1677.088  1637.101   6.6% |--|
     HMM T:                                 39.987    39.987   0.2% |
   diagonalize:                             68.479    68.479   0.3% |
   rotate_psi:                             903.875   903.875   3.6% ||
  calc. matrices:                         7288.276  3935.654  15.7% |-----|
   Apply H:                               3352.622  3278.163  13.1% |----|
    HMM T:                                  74.459    74.459   0.3% |
  diagonalize:                            3751.134  3751.134  15.0% |-----|
  rotate_psi:                             1708.311  1708.311   6.8% |--|
 Density:                                 1537.312     0.011   0.0% |
  Atomic density matrices:                   3.586     3.586   0.0% |
  Mix:                                     674.827   674.827   2.7% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                          858.686   858.677   3.4% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              749.390     3.984   0.0% |
  Atomic:                                   54.770    12.371   0.0% |
   XC Correction:                           42.399    42.399   0.2% |
  Calculate atomic Hamiltonians:           524.911   524.911   2.1% ||
  Communicate:                               0.208     0.208   0.0% |
  Poisson:                                   1.741     1.741   0.0% |
  XC 3D grid:                              163.776   163.776   0.7% |
 Orthonormalize:                            75.073     0.004   0.0% |
  calc_s_matrix:                            13.090    13.090   0.1% |
  inverse-cholesky:                          1.255     1.255   0.0% |
  projections:                              42.030    42.030   0.2% |
  rotate_psi_s:                             18.694    18.694   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      92.409    92.409   0.4% |
-------------------------------------------------------------------
Total:                                             24989.827 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:57:28 2023
