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

User:   lacmarco@node034.cluster
Date:   Mon Mar 27 14:12:55 2023
Arch:   x86_64
Pid:    83535
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: 252.48 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:20:05  -239.834890
iter:   2 14:22:13  -222.848498  -1.32  -1.20
iter:   3 14:24:16  -213.581905  -1.30  -1.27
iter:   4 14:26:18  -236.136189  -0.74  -1.34
iter:   5 14:28:27  -200.500823  -1.12  -1.40
iter:   6 14:31:15  -190.889756  -1.96  -1.76
iter:   7 14:34:08  -187.635474  -2.20  -1.82
iter:   8 14:37:27  -186.906131  -2.21  -1.87
iter:   9 14:40:29  -186.976987  -2.30  -1.95
iter:  10 14:43:31  -185.551812  -2.70  -1.99
iter:  11 14:46:31  -185.443411  -3.17  -2.11
iter:  12 14:49:31  -185.318677c -3.13  -2.16
iter:  13 14:52:30  -185.269557c -3.20  -2.27
iter:  14 14:55:43  -185.276004c -3.41  -2.41
iter:  15 14:58:44  -185.329775c -3.47  -2.49
iter:  16 15:01:25  -185.135409c -3.69  -2.48
iter:  17 15:03:31  -185.064855c -3.68  -2.65
iter:  18 15:05:50  -185.037791c -4.07  -2.85
iter:  19 15:07:53  -185.027413c -4.31  -2.98
iter:  20 15:10:47  -185.027620c -4.74  -3.07
iter:  21 15:14:09  -185.033664c -4.81  -3.11
iter:  22 15:16:58  -185.023753c -4.95  -3.06
iter:  23 15:21:24  -185.021356c -4.91  -3.19
iter:  24 15:24:18  -185.020877c -5.37  -3.28
iter:  25 15:26:54  -185.019942c -5.57  -3.31
iter:  26 15:29:42  -185.021150c -5.65  -3.36
iter:  27 15:32:22  -185.022043c -5.61  -3.39
iter:  28 15:34:46  -185.020315c -5.83  -3.37
iter:  29 15:37:42  -185.019986c -6.03  -3.48
iter:  30 15:40:30  -185.020299c -5.79  -3.57
iter:  31 15:42:43  -185.019855c -5.97  -3.65
iter:  32 15:44:45  -185.020232c -6.26  -3.73
iter:  33 15:46:45  -185.020172c -6.32  -3.77
iter:  34 15:48:42  -185.020097c -6.57  -3.72
iter:  35 15:50:53  -185.019917c -6.79  -3.83
iter:  36 15:53:57  -185.019852c -6.61  -3.91
iter:  37 15:56:15  -185.019629c -6.80  -3.97
iter:  38 15:58:28  -185.019680c -7.00  -4.01c
iter:  39 16:00:44  -185.019487c -6.87  -4.05c
iter:  40 16:03:39  -185.019545c -7.00  -3.98
iter:  41 16:07:09  -185.019315c -7.26  -4.09c
iter:  42 16:10:47  -185.019244c -7.58c -4.18c

Converged after 42 iterations.

Dipole moment: (-29.580471, -0.549435, 0.003595) |e|*Ang

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

Kinetic:       -316.606311
Potential:      +44.489553
External:        +0.000000
XC:             +93.308369
Entropy (-ST):   -3.545918
Local:           -4.437896
--------------------------
Free energy:   -186.792203
Extrapolated:  -185.019244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44819    1.43734
  0   478     -0.44132    1.40915
  0   479     -0.43502    1.38258
  0   480     -0.40957    1.26902

  1   477     -0.38216    1.13791
  1   478     -0.37961    1.12538
  1   479     -0.34838    0.96989
  1   480     -0.34146    0.93538


Fermi level: -0.35440

No gap

Forces in eV/Ang:
  0 Pd    0.04354    0.06891    0.06351
  1 Pd    0.07989   -0.03755    0.00485
  2 Pd    0.00554   -0.02052    0.10918
  3 Pd   -0.12401   -0.02557    0.07597
  4 Pd   -0.24567   -0.15102    0.02455
  5 Pd   -0.03260   -0.09764   -0.23027
  6 Pd    0.06684   -0.05432   -0.11779
  7 Pd    0.08176   -0.23429   -0.24025
  8 Au    0.18363   -0.12226   -0.22351
  9 Pd    0.11038    0.15585   -0.04836
 10 Au    0.21062   -0.00433    0.01537
 11 Pd   -0.08313    0.02224    0.09801
 12 Au   -0.00776   -0.01163    0.41554
 13 Pd    0.01583   -0.08478    0.03494
 14 Pd   -0.02374    0.03748   -0.04769
 15 Pd    0.20006   -0.03462    0.21221
 16 Pd   -0.05824   -0.24757   -0.10216
 17 Au    0.17872    0.15355   -0.65986
 18 Pd   -0.01761   -0.06709   -0.22524
 19 Pd    0.15061    0.09683   -0.06368
 20 Pd    0.08312    0.13266    0.04023
 21 Au    0.14416    0.21559    0.03878
 22 Pd    0.11833    0.34282    0.21762
 23 Au   -0.20056   -0.20335    0.24419
 24 Pd   -0.00456    0.11503    0.19653
 25 Pd   -0.00062   -0.30627   -0.05496
 26 Pd    0.07299    0.19702   -0.05284
 27 Pd    0.00420   -0.31651   -0.07101
 28 Pd    0.01287   -0.10979    0.03379
 29 Pd    0.08414    0.13751   -0.08850
 30 Pd    0.06389   -0.24279    0.08251
 31 Pd   -0.06300    0.13753   -0.08833
 32 Pd   -0.11903   -0.00311    0.06223
 33 Au   -0.12204   -0.08941   -0.61663
 34 Pd    0.06758    0.07683   -0.00744
 35 Pd    0.13674   -0.09426   -0.16740
 36 Au    0.21986    0.13488   -0.21742
 37 Pd   -0.04599   -0.31742   -0.06427
 38 Au    0.03909   -0.09846    0.18986
 39 Pd   -0.01398   -0.29080    0.09059
 40 Pd   -0.03002   -0.11679    0.08121
 41 Pd    0.00567    0.17856    0.08592
 42 Au   -0.37275   -0.23007   -0.01171
 43 Pd   -0.05187    0.40790   -0.18358
 44 Au    0.10830    0.18311    0.47590
 45 Au   -0.10142   -0.02486    0.80939
 46 Pd   -0.05232    0.14124   -0.01522
 47 Pd   -0.14939   -0.07065    0.07689
 48 Pd    0.13740    0.19642   -0.19505
 49 Pd   -0.10245   -0.00192    0.06875
 50 Pd   -0.05399   -0.00256   -0.06185
 51 Au   -0.21847    0.00382   -0.47984
 52 Pd   -0.08441    0.30899    0.36581
 53 Pd   -0.10451    0.00246    0.21844
 54 Pd   -0.10841    0.03959    0.21556
 55 Pd    0.14723    0.30252    0.09186
 56 Pd   -0.00459    0.04749   -0.09218
 57 Pd    0.07656   -0.15196   -0.04432
 58 Pd   -0.07053    0.15819   -0.06390
 59 Pd   -0.08173   -0.12356   -0.04691
 60 Pd   -0.07666   -0.21259    0.06206
 61 Pd    0.05227    0.11548   -0.08934
 62 Pd   -0.00054   -0.04745   -0.06832
 63 Pd   -0.08645    0.13502   -0.09022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706626    0.006891   10.006351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129025    2.453617   10.000485    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540355   -0.002052   10.010918    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946164    2.454816   10.007597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352763    3.261394   12.319288    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955305    0.809360   12.293806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546485    3.271064   12.305054    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129212    0.795695   12.292808    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.558164    1.626022   14.611315    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969603    4.111205   14.628830    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.398392    1.637815   14.635202    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787780    4.097844   14.643466    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214082    4.913581   16.992052    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797677    2.448894   16.953991    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374955    4.918492   16.945729    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978571    2.453910   16.971719    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533976    4.889987    9.989784    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.976437    7.387471    9.934014    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375568    4.908035    9.977476    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811155    7.381799    9.993632    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223171    8.204506   12.320856    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.810510    5.755427   12.320710    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389163    8.225522   12.338594    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938509    5.713533   12.341251    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376874    6.564495   14.653318    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796031    8.979737   14.628169    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222157    6.572695   14.628381    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634043    8.978713   14.626564    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378617   -0.010979   16.953876    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642036    7.385867   16.941648    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546190   -0.024279   16.958749    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789794    7.385869   16.941664    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365426   -0.000311   10.006223    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783890    2.448431    9.938337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871501    0.007683    9.999256    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297181    2.447946    9.983260    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.724258    3.289984   12.295091    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278908    0.787382   12.310406    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.218767    3.266650   12.335818    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794696    0.790044   12.325892    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211856    1.626569   14.641787    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634190    4.113476   14.642257    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.664997    1.615241   14.632494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115849    4.136410   14.615308    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.550630    4.933055   16.998088    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110894    2.454886   17.031437    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697040    4.928868   16.948976    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268569    2.450307   16.958186    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228598    4.934386    9.980495    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623378    7.371924   10.006875    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696873    4.914488    9.993815    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099190    7.372498    9.952016    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531359    8.222139   12.353413    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110586    5.734114   12.338676    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041546    8.195199   12.338389    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648345    5.764120   12.326019    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051928    6.557741   14.624447    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478807    8.995168   14.629233    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532748    6.568811   14.627275    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950392    8.998008   14.628974    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694606   -0.021259   16.956704    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963792    7.383664   16.941564    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864689   -0.004745   16.943665    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112391    7.385619   16.941476    ( 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 16:16:12  -192.616160  -1.53
iter:   2 16:19:45  -194.427937  -1.75  -1.90
iter:   3 16:22:37  -191.404424  -2.05  -1.87
iter:   4 16:25:02  -186.222005  -2.60  -1.94
iter:   5 16:27:52  -185.608395  -3.16  -2.33
iter:   6 16:30:13  -185.452023  -3.40  -2.52
iter:   7 16:32:35  -185.386273c -3.43  -2.64
iter:   8 16:34:57  -185.335024c -3.78  -2.75
iter:   9 16:37:37  -185.330234c -4.01  -2.95
iter:  10 16:40:03  -185.325016c -4.70  -3.05
iter:  11 16:42:33  -185.320302c -4.75  -3.11
iter:  12 16:45:01  -185.325141c -4.83  -3.21
iter:  13 16:47:34  -185.327567c -4.83  -3.18
iter:  14 16:50:02  -185.317884c -5.28  -3.21
iter:  15 16:52:44  -185.318174c -5.53  -3.41
iter:  16 16:55:15  -185.317706c -5.69  -3.49
iter:  17 16:57:38  -185.317101c -5.80  -3.57
iter:  18 17:00:04  -185.316952c -5.82  -3.65
iter:  19 17:02:46  -185.317953c -5.89  -3.63
iter:  20 17:05:00  -185.316378c -6.13  -3.61
iter:  21 17:07:15  -185.316276c -6.11  -3.79
iter:  22 17:09:19  -185.316368c -6.07  -3.86
iter:  23 17:11:34  -185.316262c -6.29  -3.94
iter:  24 17:14:37  -185.316211c -6.84  -4.03c
iter:  25 17:17:57  -185.316603c -6.86  -4.06c
iter:  26 17:21:05  -185.316325c -6.80  -4.00
iter:  27 17:23:41  -185.316381c -6.95  -4.12c
iter:  28 17:26:01  -185.316522c -7.09  -4.23c
iter:  29 17:28:37  -185.316532c -7.48c -4.29c

Converged after 29 iterations.

Dipole moment: (-30.973784, -0.945968, 0.005243) |e|*Ang

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

Kinetic:       -324.158211
Potential:      +49.802700
External:        +0.000000
XC:             +95.242021
Entropy (-ST):   -3.555264
Local:           -4.425411
--------------------------
Free energy:   -187.094164
Extrapolated:  -185.316532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45301    1.43190
  0   478     -0.44480    1.39795
  0   479     -0.43884    1.37256
  0   480     -0.41409    1.26144

  1   477     -0.38624    1.12771
  1   478     -0.38500    1.12161
  1   479     -0.35167    0.95559
  1   480     -0.34698    0.93220


Fermi level: -0.36056

No gap

Forces in eV/Ang:
  0 Pd    0.04654    0.03570   -0.01118
  1 Pd    0.04961   -0.05114   -0.06953
  2 Pd    0.00470   -0.02914   -0.01564
  3 Pd   -0.06101   -0.02562   -0.01218
  4 Pd    0.05699   -0.09515   -0.11028
  5 Pd    0.03803   -0.06608   -0.05952
  6 Pd   -0.02018   -0.09904   -0.01616
  7 Pd    0.01542   -0.01106   -0.01324
  8 Au   -0.12353    0.01502    0.11152
  9 Pd   -0.04796    0.02293    0.16811
 10 Au    0.01014   -0.09961    0.02197
 11 Pd    0.03800    0.09906    0.07426
 12 Au   -0.02967    0.05868    0.20791
 13 Pd    0.01496   -0.04765    0.06102
 14 Pd    0.01468    0.02607   -0.00051
 15 Pd    0.03875   -0.03085    0.04908
 16 Pd   -0.03423   -0.02905   -0.01449
 17 Au    0.01688   -0.00593   -0.14187
 18 Pd   -0.00651    0.00140   -0.02447
 19 Pd    0.05795    0.07252   -0.00168
 20 Pd    0.05312    0.07569   -0.00995
 21 Au   -0.04774    0.02605   -0.04533
 22 Pd   -0.04389   -0.03932   -0.01469
 23 Au    0.00890    0.19813   -0.17070
 24 Pd   -0.00680    0.02471    0.04327
 25 Pd    0.01974   -0.00964    0.01805
 26 Pd    0.02799   -0.03075    0.09232
 27 Pd    0.04960   -0.03593   -0.00890
 28 Pd    0.00980   -0.04649   -0.02791
 29 Pd    0.02900    0.02439   -0.04887
 30 Pd    0.01687   -0.06546   -0.03637
 31 Pd    0.01158    0.02500   -0.01963
 32 Pd   -0.05809   -0.03119    0.05070
 33 Au    0.00666    0.00959   -0.21180
 34 Pd   -0.00090   -0.00382    0.01338
 35 Pd    0.02064   -0.02249   -0.05009
 36 Au   -0.00782   -0.08662   -0.02062
 37 Pd   -0.00695   -0.00047   -0.06477
 38 Au   -0.03557   -0.06114   -0.10405
 39 Pd   -0.04225   -0.01985   -0.07239
 40 Pd   -0.03699   -0.05996    0.03926
 41 Pd   -0.02430    0.09937    0.06973
 42 Au    0.12031    0.01916    0.04280
 43 Pd    0.04892   -0.01053    0.15549
 44 Au    0.00647    0.03955    0.19067
 45 Au    0.00257   -0.02745    0.21282
 46 Pd    0.00920    0.07444   -0.03149
 47 Pd   -0.06460   -0.04036    0.05230
 48 Pd    0.06292    0.02731   -0.02250
 49 Pd   -0.05289    0.02888    0.05926
 50 Pd   -0.03082    0.02334   -0.05510
 51 Au    0.00353   -0.00615   -0.11569
 52 Pd   -0.01470   -0.06853   -0.12421
 53 Pd    0.00038    0.18797   -0.09401
 54 Pd    0.02302    0.00453   -0.01188
 55 Pd    0.04131    0.09020    0.02097
 56 Pd   -0.00253    0.04546    0.02537
 57 Pd   -0.04247   -0.04587    0.07773
 58 Pd   -0.02704    0.03665    0.11644
 59 Pd   -0.03545   -0.09130    0.05198
 60 Pd   -0.02157   -0.07968    0.00930
 61 Pd   -0.01451    0.06309   -0.04192
 62 Pd   -0.01069   -0.04463   -0.04731
 63 Pd   -0.03194    0.06322   -0.07658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712589    0.012030   10.006096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135913    2.447228    9.992691    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540975   -0.005678   10.010885    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937282    2.451508   10.007428    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355304    3.248217   12.307193    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959092    0.800325   12.283401    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545264    3.258986   12.301348    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132259    0.790712   12.287483    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547102    1.625776   14.620382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965931    4.116282   14.647093    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.402893    1.626469   14.637935    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790759    4.109413   14.653435    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.210600    4.920039   17.022207    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799623    2.442149   16.961457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376239    4.922041   16.944911    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.986143    2.449866   16.980655    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529174    4.882757    9.986518    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.981193    7.389245    9.907447    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374551    4.907126    9.971119    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.820114    7.391551    9.992428    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230508    8.215188   12.320370    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.807399    5.761808   12.316196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386077    8.226528   12.340395    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.936323    5.732727   12.325813    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376031    6.569123   14.661345    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798257    8.973769   14.629338    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226488    6.572350   14.637993    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639725    8.969606   14.624426    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379931   -0.017989   16.951254    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646659    7.390817   16.934706    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549117   -0.035557   16.955945    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790103    7.390889   16.938035    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356954   -0.003892   10.012954    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.782700    2.448094    9.904540    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872476    0.008474   10.000653    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301695    2.443899    9.974924    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.726873    3.282325   12.289295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277389    0.782275   12.302049    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.215362    3.258160   12.327061    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789690    0.783168   12.319138    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207190    1.617921   14.647525    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631529    4.127570   14.651519    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.672683    1.613748   14.637153    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120562    4.141713   14.629990    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.553087    4.940448   17.027252    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109571    2.451383   17.068418    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697248    4.939544   16.945168    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258876    2.444612   16.965332    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237909    4.940605    9.974841    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.615759    7.375163   10.014679    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692524    4.917090    9.986593    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.096111    7.371863    9.931278    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528352    8.219300   12.345174    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108965    5.755435   12.331511    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042426    8.196343   12.340475    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655367    5.779149   12.329855    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051569    6.563643   14.625851    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475217    8.987555   14.637328    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528563    6.575479   14.639441    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945077    8.985704   14.634113    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690943   -0.033665   16.958745    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962982    7.392645   16.935396    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863470   -0.010554   16.937221    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107398    7.394926   16.931370    ( 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 17:32:22  -187.969938  -2.12
iter:   2 17:35:45  -188.725377  -2.18  -2.14
iter:   3 17:39:25  -188.688705  -2.44  -2.10
iter:   4 17:43:09  -185.527966  -3.13  -2.08
iter:   5 17:46:37  -185.410713  -3.82  -2.72
iter:   6 17:50:02  -185.385808c -4.01  -2.92
iter:   7 17:53:35  -185.377588c -4.59  -3.02
iter:   8 17:56:59  -185.370821c -4.40  -3.13
iter:   9 17:59:56  -185.369703c -4.77  -3.28
iter:  10 18:02:59  -185.375265c -5.17  -3.34
iter:  11 18:06:00  -185.367396c -5.45  -3.25
iter:  12 18:09:06  -185.367271c -5.77  -3.47
iter:  13 18:11:39  -185.366279c -5.33  -3.56
iter:  14 18:14:12  -185.366926c -5.85  -3.68
iter:  15 18:16:42  -185.366499c -6.18  -3.75
iter:  16 18:19:10  -185.367904c -6.12  -3.77
iter:  17 18:21:38  -185.366286c -6.19  -3.67
iter:  18 18:24:06  -185.366385c -6.12  -3.90
iter:  19 18:26:44  -185.366120c -6.49  -4.07c
iter:  20 18:29:14  -185.366254c -6.71  -4.21c
iter:  21 18:31:45  -185.366101c -7.05  -4.29c
iter:  22 18:34:12  -185.366520c -6.69  -4.31c
iter:  23 18:36:47  -185.366123c -7.06  -4.12c
iter:  24 18:39:10  -185.366163c -7.55c -4.46c

Converged after 24 iterations.

Dipole moment: (-30.118224, 0.091845, 0.006319) |e|*Ang

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

Kinetic:       -328.332250
Potential:      +53.181409
External:        +0.000000
XC:             +96.089310
Entropy (-ST):   -3.559413
Local:           -4.524925
--------------------------
Free energy:   -187.145869
Extrapolated:  -185.366163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45825    1.43336
  0   478     -0.44988    1.39877
  0   479     -0.44162    1.36349
  0   480     -0.41768    1.25542

  1   477     -0.39138    1.12896
  1   478     -0.38870    1.11577
  1   479     -0.35534    0.94950
  1   480     -0.35080    0.92691


Fermi level: -0.36544

No gap

Forces in eV/Ang:
  0 Pd    0.01816   -0.00269   -0.04160
  1 Pd   -0.00128   -0.02148   -0.08330
  2 Pd   -0.00255   -0.00778   -0.08488
  3 Pd    0.00043   -0.01497   -0.06270
  4 Pd    0.04748    0.02395   -0.02879
  5 Pd    0.00458    0.01399    0.08747
  6 Pd    0.01067    0.03367    0.07567
  7 Pd   -0.01237    0.02052    0.06048
  8 Au   -0.01577    0.02102    0.10119
  9 Pd   -0.03274   -0.00460    0.01684
 10 Au   -0.08245    0.02265   -0.02136
 11 Pd    0.03262    0.01558    0.00018
 12 Au   -0.00634    0.02152    0.13946
 13 Pd    0.00027   -0.00856    0.04668
 14 Pd    0.01036    0.01437    0.05233
 15 Pd   -0.01683   -0.02663    0.01232
 16 Pd   -0.02200    0.02509   -0.00563
 17 Au    0.00305   -0.00689   -0.08455
 18 Pd    0.01171    0.01454    0.00025
 19 Pd   -0.01125    0.02277   -0.00266
 20 Pd   -0.02427   -0.01103    0.03635
 21 Au   -0.00747   -0.04142   -0.01554
 22 Pd   -0.03904   -0.05493   -0.06055
 23 Au    0.01457    0.01066   -0.04908
 24 Pd   -0.00921   -0.03899   -0.05873
 25 Pd    0.01279    0.04740   -0.01295
 26 Pd   -0.02665   -0.06055    0.04241
 27 Pd   -0.00756    0.08590   -0.01561
 28 Pd   -0.01311    0.00927    0.02536
 29 Pd   -0.00453   -0.01651    0.03120
 30 Pd    0.00085    0.01695   -0.02545
 31 Pd    0.02237   -0.01664    0.04070
 32 Pd    0.00607   -0.02243   -0.02371
 33 Au    0.01875    0.01746   -0.11722
 34 Pd   -0.02051   -0.02325   -0.02043
 35 Pd   -0.00834    0.01178   -0.04307
 36 Au   -0.02818    0.02023    0.05699
 37 Pd    0.00434    0.03904    0.02723
 38 Au   -0.02161    0.01963   -0.05958
 39 Pd    0.00406    0.03367   -0.06504
 40 Pd    0.03761    0.01360   -0.03865
 41 Pd   -0.02116   -0.02912    0.00857
 42 Au    0.03439    0.05558    0.05474
 43 Pd    0.02687   -0.05666    0.09858
 44 Au   -0.01674   -0.00498    0.13461
 45 Au   -0.00104   -0.01748    0.09895
 46 Pd    0.01843    0.00402    0.01224
 47 Pd    0.00656   -0.00591    0.01103
 48 Pd    0.00765   -0.02069    0.02370
 49 Pd    0.00403    0.01659   -0.00160
 50 Pd   -0.00973   -0.00146   -0.02222
 51 Au    0.02772    0.00781   -0.07948
 52 Pd   -0.00178   -0.05317   -0.14338
 53 Pd    0.02472    0.02130   -0.06653
 54 Pd    0.07298    0.01088   -0.06387
 55 Pd   -0.03274   -0.06770    0.00975
 56 Pd    0.02538   -0.02017   -0.00017
 57 Pd   -0.01248    0.01629   -0.03318
 58 Pd    0.01088   -0.07749    0.03106
 59 Pd    0.00436    0.03055   -0.04228
 60 Pd    0.01342    0.02198    0.01035
 61 Pd   -0.02393   -0.00747    0.05456
 62 Pd   -0.00862   -0.01581    0.02342
 63 Pd   -0.00045   -0.00484    0.03258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716943    0.013721   10.001297    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138397    2.442365    9.980089    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540894   -0.007898   10.001141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933819    2.448490   10.000159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360575    3.246089   12.299942    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960690    0.798603   12.289460    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546528    3.258911   12.308727    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132172    0.790352   12.291838    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.542618    1.627597   14.634396    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961364    4.118188   14.654743    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395444    1.625557   14.636298    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795234    4.115140   14.657181    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.208669    4.924666   17.051066    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800366    2.438489   16.969715    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377782    4.925127   16.950755    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.987599    2.445145   16.986158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524646    4.882159    9.984237    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.984048    7.389800    9.885104    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375553    4.908242    9.967902    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822430    7.397967    9.991377    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230358    8.217987   12.324848    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806266    5.759977   12.313066    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380976    8.222011   12.334779    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.936318    5.739094   12.316201    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374617    6.566486   14.657836    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800522    8.975974   14.627844    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225030    6.565936   14.645950    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640653    8.975429   14.621461    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378828   -0.019701   16.953676    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.648043    7.391136   16.935795    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550502   -0.038417   16.952394    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792584    7.391215   16.941345    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354335   -0.007784   10.012565    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783944    2.449629    9.876138    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870657    0.006314    9.998578    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302862    2.443527    9.966115    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725466    3.283048   12.293196    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277183    0.783679   12.302332    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.211852    3.257293   12.318024    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788501    0.783495   12.309550    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210104    1.616172   14.645103    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628134    4.129512   14.655994    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.677333    1.618792   14.645241    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125064    4.138713   14.645702    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.552421    4.943196   17.055527    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108476    2.448000   17.096654    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699274    4.944217   16.945353    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.255762    2.441687   16.969379    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.242564    4.941139    9.974863    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613254    7.378209   10.017357    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689656    4.917734    9.981242    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.097322    7.372629    9.912387    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526717    8.213581   12.327060    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110889    5.764880   12.322293    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050999    8.198246   12.334536    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.654430    5.777364   12.332764    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054515    6.563340   14.625787    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472958    8.986277   14.635655    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528164    6.569046   14.646779    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943463    8.984806   14.630371    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690987   -0.036115   16.960990    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960094    7.395239   16.939570    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862028   -0.014594   16.937634    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105277    7.398049   16.931603    ( 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 18:42:57  -185.995518  -2.64
iter:   2 18:45:28  -186.029479  -2.76  -2.40
iter:   3 18:47:53  -186.319416c -3.11  -2.46
iter:   4 18:50:25  -185.410502  -3.74  -2.33
iter:   5 18:52:49  -185.402972  -4.56  -3.11
iter:   6 18:55:20  -185.398160c -4.65  -3.20
iter:   7 18:57:53  -185.395511c -5.04  -3.34
iter:   8 19:00:20  -185.394925c -5.21  -3.48
iter:   9 19:02:44  -185.394542c -5.76  -3.57
iter:  10 19:04:47  -185.397535c -5.66  -3.63
iter:  11 19:06:50  -185.394040c -5.72  -3.49
iter:  12 19:08:55  -185.394200c -6.03  -3.76
iter:  13 19:10:57  -185.393773c -6.19  -3.92
iter:  14 19:12:59  -185.393783c -6.66  -3.97
iter:  15 19:15:05  -185.393616c -6.76  -4.05c
iter:  16 19:18:06  -185.393875c -6.74  -4.09c
iter:  17 19:21:07  -185.393458c -6.69  -4.04c
iter:  18 19:24:07  -185.393499c -6.73  -4.22c
iter:  19 19:27:09  -185.393429c -7.22  -4.39c
iter:  20 19:30:11  -185.393442c -7.34  -4.49c
iter:  21 19:33:18  -185.393402c -7.61c -4.55c

Converged after 21 iterations.

Dipole moment: (-29.661435, 1.168376, 0.006067) |e|*Ang

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

Kinetic:       -334.309710
Potential:      +58.142381
External:        +0.000000
XC:             +97.094366
Entropy (-ST):   -3.554110
Local:           -4.543383
--------------------------
Free energy:   -187.170457
Extrapolated:  -185.393402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46223    1.43322
  0   478     -0.45415    1.39981
  0   479     -0.44590    1.36460
  0   480     -0.42144    1.25419

  1   477     -0.39532    1.12860
  1   478     -0.39136    1.10908
  1   479     -0.35900    0.94774
  1   480     -0.35470    0.92633


Fermi level: -0.36946

No gap

Forces in eV/Ang:
  0 Pd   -0.01218   -0.00625   -0.01989
  1 Pd   -0.02281    0.01171    0.00060
  2 Pd    0.00343    0.01450   -0.03295
  3 Pd    0.02205   -0.00136   -0.01712
  4 Pd    0.00738    0.04131   -0.01314
  5 Pd   -0.03613    0.04972    0.03790
  6 Pd    0.00808    0.04415    0.04245
  7 Pd   -0.01004    0.04222    0.02722
  8 Au   -0.00909    0.04192    0.05187
  9 Pd    0.00439    0.00143   -0.00570
 10 Au    0.01368    0.08049   -0.00526
 11 Pd    0.00625   -0.05060    0.01832
 12 Au    0.01471   -0.02549    0.05724
 13 Pd   -0.00635    0.01364   -0.01076
 14 Pd   -0.00598   -0.00613    0.03425
 15 Pd   -0.02279    0.01043    0.01871
 16 Pd   -0.00456    0.01307   -0.00102
 17 Au    0.00185   -0.00874   -0.05591
 18 Pd    0.00995    0.00367   -0.00846
 19 Pd   -0.02330   -0.01483   -0.00023
 20 Pd   -0.02357   -0.04727    0.02116
 21 Au    0.00893   -0.02240   -0.00015
 22 Pd   -0.02094   -0.01772   -0.05732
 23 Au    0.00751   -0.05959    0.00085
 24 Pd   -0.01181   -0.01941   -0.03573
 25 Pd   -0.02819    0.00984   -0.00930
 26 Pd   -0.01739   -0.02403    0.02135
 27 Pd   -0.01068    0.01867   -0.00559
 28 Pd   -0.01217    0.02757    0.02068
 29 Pd   -0.01266   -0.01728    0.02894
 30 Pd   -0.00957    0.02356    0.01491
 31 Pd   -0.00151   -0.01328    0.02595
 32 Pd    0.01754    0.01321   -0.04122
 33 Au    0.00440    0.00703   -0.04780
 34 Pd   -0.00019    0.00068   -0.03949
 35 Pd   -0.00405    0.00906   -0.01374
 36 Au    0.01393    0.03542    0.01802
 37 Pd    0.01578    0.03239    0.01796
 38 Au   -0.00865    0.00235   -0.03115
 39 Pd    0.02662    0.06345   -0.03394
 40 Pd   -0.00926    0.03802   -0.03860
 41 Pd   -0.02142   -0.04845    0.02466
 42 Au   -0.00097    0.03870    0.04585
 43 Pd    0.00325   -0.03268    0.04904
 44 Au   -0.00228   -0.03394    0.07056
 45 Au   -0.00310    0.00307    0.05521
 46 Pd    0.00043   -0.03505    0.03095
 47 Pd    0.01583    0.02292    0.00582
 48 Pd   -0.01704   -0.01524    0.00772
 49 Pd    0.02212   -0.00555   -0.00529
 50 Pd    0.00623   -0.01302    0.00413
 51 Au    0.01333   -0.00797   -0.06886
 52 Pd    0.02142   -0.01360   -0.06483
 53 Pd    0.00525   -0.07064   -0.01260
 54 Pd    0.02171   -0.01945   -0.04730
 55 Pd   -0.02402   -0.05335    0.01119
 56 Pd    0.00632   -0.02310   -0.02988
 57 Pd    0.02624    0.03295   -0.06885
 58 Pd    0.02458   -0.06043   -0.01655
 59 Pd    0.01033    0.02894   -0.05349
 60 Pd    0.01600    0.03146    0.00111
 61 Pd   -0.00049   -0.02503    0.03681
 62 Pd   -0.00183    0.00623    0.01569
 63 Pd    0.00948   -0.02463    0.04669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717967    0.014537    9.996527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137364    2.440989    9.974030    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541539   -0.007295    9.992727    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933953    2.446477    9.994993    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364280    3.248593   12.292519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956643    0.803503   12.294932    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547844    3.262738   12.316893    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131288    0.795651   12.296349    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.536881    1.634659   14.649434    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959520    4.120174   14.660939    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395975    1.634808   14.635597    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798485    4.112128   14.663609    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.209427    4.923906   17.076604    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800107    2.437761   16.972644    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377717    4.926067   16.957802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.986302    2.444190   16.992901    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521294    4.882375    9.982591    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.986322    7.388969    9.863018    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377180    4.909007    9.964137    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.821718    7.400166    9.990740    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228429    8.214201   12.329448    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806388    5.757330   12.310858    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375213    8.217772   12.324392    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937079    5.736947   12.309148    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372130    6.563671   14.652998    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797512    8.976991   14.626243    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222880    6.559867   14.654284    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640714    8.978258   14.619137    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376904   -0.017687   16.956993    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647636    7.389705   16.938964    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550171   -0.038348   16.952736    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793309    7.390417   16.945612    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354158   -0.007945   10.007721    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784835    2.451205    9.851456    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870204    0.005828    9.992179    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.303637    2.443871    9.959132    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.727602    3.286748   12.296014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279194    0.788097   12.303185    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208485    3.255360   12.307936    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790965    0.791855   12.299411    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208550    1.619379   14.639719    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623057    4.126056   14.663475    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.680898    1.626219   14.656130    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128265    4.133695   14.662220    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.552368    4.940595   17.082623    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107383    2.446494   17.123051    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700111    4.942926   16.949236    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254882    2.442875   16.973320    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243694    4.940360    9.974816    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614014    7.379177   10.019303    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688623    4.916595    9.978355    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099180    7.371509    9.890772    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528773    8.208654   12.308756    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112022    5.762447   12.315351    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057503    8.196158   12.325645    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652043    5.772040   12.336325    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056390    6.561107   14.621601    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475283    8.989145   14.626558    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530824    6.559138   14.649732    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943264    8.986023   14.622210    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692615   -0.034995   16.962370    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958810    7.394388   16.945172    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860965   -0.016383   16.938653    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104860    7.397502   16.936431    ( 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 19:37:28  -186.057651  -2.63
iter:   2 19:40:19  -185.768165  -2.75  -2.39
iter:   3 19:43:19  -185.686478c -3.51  -2.64
iter:   4 19:46:18  -185.434340c -4.04  -2.55
iter:   5 19:48:49  -185.419842c -4.73  -3.02
iter:   6 19:51:08  -185.413736c -4.64  -3.19
iter:   7 19:53:29  -185.412052c -4.91  -3.35
iter:   8 19:55:50  -185.411255c -5.33  -3.49
iter:   9 19:58:19  -185.410840c -5.88  -3.56
iter:  10 20:01:46  -185.418681c -5.38  -3.61
iter:  11 20:05:19  -185.410868c -5.58  -3.34
iter:  12 20:08:54  -185.410303c -5.99  -3.75
iter:  13 20:12:20  -185.410446c -6.37  -3.92
iter:  14 20:15:55  -185.410329c -6.73  -3.97
iter:  15 20:19:38  -185.410127c -6.61  -4.03c
iter:  16 20:23:30  -185.410503c -6.47  -4.14c
iter:  17 20:26:38  -185.410014c -6.78  -3.99
iter:  18 20:29:26  -185.409938c -7.00  -4.20c
iter:  19 20:32:23  -185.409969c -7.42c -4.39c

Converged after 19 iterations.

Dipole moment: (-29.139187, 1.629278, 0.004834) |e|*Ang

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

Kinetic:       -340.800411
Potential:      +63.590631
External:        +0.000000
XC:             +98.126531
Entropy (-ST):   -3.547108
Local:           -4.553167
--------------------------
Free energy:   -187.183523
Extrapolated:  -185.409969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46615    1.43511
  0   478     -0.45715    1.39793
  0   479     -0.45024    1.36846
  0   480     -0.42484    1.25396

  1   477     -0.39887    1.12907
  1   478     -0.39359    1.10303
  1   479     -0.36259    0.94844
  1   480     -0.35858    0.92848


Fermi level: -0.37291

No gap

Forces in eV/Ang:
  0 Pd   -0.01269   -0.00262    0.00307
  1 Pd   -0.01284    0.02049    0.04551
  2 Pd    0.00305    0.01362    0.03005
  3 Pd    0.01490    0.00852    0.01802
  4 Pd   -0.01707    0.02449   -0.00806
  5 Pd   -0.02738    0.02138    0.01303
  6 Pd    0.00963    0.01594    0.00689
  7 Pd    0.00065    0.01233    0.00586
  8 Au    0.03895   -0.00496    0.00091
  9 Pd    0.02189    0.01551    0.00445
 10 Au   -0.00970    0.01178   -0.00889
 11 Pd    0.00446   -0.00778    0.01497
 12 Au    0.00676   -0.02132   -0.01288
 13 Pd   -0.00320    0.01026   -0.01390
 14 Pd   -0.00339   -0.00557    0.00800
 15 Pd   -0.00945    0.01762    0.02342
 16 Pd    0.01229   -0.00463   -0.00613
 17 Au   -0.00772   -0.01326   -0.01585
 18 Pd    0.00111   -0.00509   -0.02268
 19 Pd   -0.00590   -0.01995    0.00011
 20 Pd   -0.00786   -0.01696   -0.00080
 21 Au    0.01327   -0.00874    0.03465
 22 Pd    0.00360    0.01195   -0.03667
 23 Au    0.00070   -0.04441    0.01842
 24 Pd    0.00136   -0.00196   -0.00074
 25 Pd   -0.03101   -0.01042   -0.01017
 26 Pd   -0.00979   -0.00482    0.01769
 27 Pd    0.00950    0.00445   -0.00136
 28 Pd    0.00197    0.01082   -0.02483
 29 Pd   -0.00022   -0.00778   -0.00127
 30 Pd   -0.00788    0.00695    0.02583
 31 Pd   -0.01517   -0.01265   -0.00223
 32 Pd    0.01194    0.02228   -0.01451
 33 Au   -0.00628   -0.00232    0.00217
 34 Pd    0.00920    0.01084   -0.03207
 35 Pd    0.00369    0.00539    0.00718
 36 Au   -0.00262    0.01569    0.01850
 37 Pd    0.02688    0.01752    0.00598
 38 Au    0.02393    0.01545    0.00015
 39 Pd   -0.00316    0.01557   -0.02238
 40 Pd    0.01274    0.01215   -0.01123
 41 Pd   -0.01468   -0.02226    0.01224
 42 Au   -0.04173   -0.00044    0.00944
 43 Pd   -0.02035    0.02388    0.02496
 44 Au    0.00065   -0.01480   -0.00215
 45 Au   -0.00620    0.00557    0.03180
 46 Pd   -0.00389   -0.02162    0.02564
 47 Pd    0.00621    0.00926    0.01479
 48 Pd   -0.01704    0.00031   -0.01219
 49 Pd    0.01980   -0.01169    0.00375
 50 Pd    0.00681   -0.00761    0.00981
 51 Au   -0.00168   -0.00951   -0.02260
 52 Pd    0.00672    0.00414   -0.01223
 53 Pd    0.00004   -0.05290    0.02305
 54 Pd   -0.00597   -0.00310   -0.02353
 55 Pd   -0.01084   -0.02757    0.01547
 56 Pd    0.00828   -0.00489   -0.00922
 57 Pd    0.02032    0.00560   -0.04804
 58 Pd   -0.00086   -0.00491   -0.01723
 59 Pd   -0.00049    0.01432   -0.02111
 60 Pd   -0.00343    0.01188   -0.00800
 61 Pd    0.00373   -0.01464   -0.01281
 62 Pd    0.00150    0.00755   -0.02173
 63 Pd    0.00911   -0.01761   -0.00937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717112    0.014560    9.995698    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136015    2.442664    9.977279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542004   -0.005867    9.994149    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935342    2.446881    9.995683    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363747    3.251456   12.289358    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953129    0.806429   12.297780    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549120    3.264793   12.319554    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131209    0.798080   12.298282    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539602    1.635418   14.653614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961160    4.122400   14.663826    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394041    1.636983   14.634372    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800132    4.111688   14.666852    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.210057    4.921907   17.081511    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799797    2.438468   16.972316    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377526    4.925863   16.960299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.985042    2.445682   16.997099    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521838    4.881962    9.981486    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.985810    7.387087    9.856282    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377616    4.908681    9.960765    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.821189    7.398829    9.990645    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227347    8.212056   12.330276    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.807512    5.755613   12.314206    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374065    8.217640   12.317716    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937553    5.732999   12.308484    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371801    6.562795   14.651900    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793638    8.976390   14.624818    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221319    6.557516   14.658743    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642172    8.979898   14.618444    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376809   -0.016329   16.954494    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647702    7.388541   16.939225    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549293   -0.037751   16.955330    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791920    7.388757   16.946233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355227   -0.005751   10.005424    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784486    2.451428    9.845642    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871009    0.006774    9.987316    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304219    2.444547    9.958251    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.727162    3.288649   12.299134    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282721    0.791327   12.303826    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.210392    3.256716   12.305070    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790647    0.795186   12.294043    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209980    1.621007   14.637494    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.620173    4.123300   14.666591    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.677769    1.627995   14.659683    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126929    4.135077   14.669805    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.552281    4.938643   17.088838    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.106527    2.446572   17.132956    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700036    4.940709   16.952756    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.255125    2.443808   16.976145    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.242317    4.940222    9.973473    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616174    7.378297   10.020445    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688980    4.915685    9.978502    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099621    7.370237    9.883483    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529766    8.207289   12.302177    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112476    5.757399   12.315682    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058652    8.195626   12.320750    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650337    5.767876   12.338918    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057892    6.560334   14.620130    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477576    8.990083   14.619772    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531017    6.556600   14.649304    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942975    8.987569   14.618509    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692425   -0.033726   16.961756    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958706    7.392876   16.944675    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860827   -0.016214   16.936073    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105677    7.395697   16.935747    ( 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 20:36:26  -185.552281  -3.33
iter:   2 20:39:14  -185.980996  -3.27  -2.74
iter:   3 20:41:42  -185.582892c -3.54  -2.46
iter:   4 20:44:12  -185.417465  -4.37  -2.69
iter:   5 20:46:32  -185.417074c -5.21  -3.46
iter:   6 20:48:54  -185.415730c -5.55  -3.53
iter:   7 20:51:19  -185.415182c -5.53  -3.65
iter:   8 20:53:44  -185.415018c -5.90  -3.84
iter:   9 20:56:11  -185.414849c -6.47  -3.94
iter:  10 20:58:38  -185.414851c -6.30  -4.02c
iter:  11 21:01:05  -185.414839c -6.37  -4.17c
iter:  12 21:03:31  -185.414993c -6.84  -4.12c
iter:  13 21:05:56  -185.414778c -7.21  -4.18c
iter:  14 21:08:35  -185.414758c -7.27  -4.37c
iter:  15 21:11:00  -185.414713c -7.28  -4.47c
iter:  16 21:13:25  -185.414649c -7.40c -4.59c

Converged after 16 iterations.

Dipole moment: (-29.266333, 1.466346, 0.004891) |e|*Ang

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

Kinetic:       -340.923997
Potential:      +63.566782
External:        +0.000000
XC:             +98.270556
Entropy (-ST):   -3.544488
Local:           -4.555746
--------------------------
Free energy:   -187.186893
Extrapolated:  -185.414649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46761    1.43643
  0   478     -0.45771    1.39554
  0   479     -0.45166    1.36972
  0   480     -0.42581    1.25322

  1   477     -0.40006    1.12935
  1   478     -0.39414    1.10013
  1   479     -0.36396    0.94962
  1   480     -0.36008    0.93028


Fermi level: -0.37404

No gap

Forces in eV/Ang:
  0 Pd   -0.00861   -0.00330   -0.00020
  1 Pd   -0.00486    0.01369    0.04747
  2 Pd   -0.00322    0.00581    0.03750
  3 Pd    0.00381    0.00591    0.01332
  4 Pd    0.00423    0.01027    0.01787
  5 Pd    0.00304   -0.00637   -0.01759
  6 Pd   -0.01089    0.00547    0.01285
  7 Pd   -0.00362   -0.00272    0.00758
  8 Au   -0.01645    0.00314    0.00585
  9 Pd    0.01611   -0.00468   -0.00206
 10 Au    0.02648    0.01628   -0.00855
 11 Pd   -0.01259   -0.01832   -0.00780
 12 Au    0.00146   -0.01059   -0.00825
 13 Pd   -0.00313    0.00535   -0.01766
 14 Pd   -0.00197   -0.00431    0.00925
 15 Pd   -0.00603    0.01511    0.01388
 16 Pd    0.01282    0.00020   -0.00662
 17 Au   -0.01015   -0.00888   -0.00552
 18 Pd    0.00510    0.00283   -0.01074
 19 Pd   -0.00297   -0.01777    0.00245
 20 Pd    0.00044   -0.00886   -0.00589
 21 Au   -0.00133    0.00095    0.00954
 22 Pd    0.00728    0.00295   -0.00801
 23 Au    0.00636   -0.00559    0.00979
 24 Pd    0.00013    0.01374    0.00180
 25 Pd   -0.00648   -0.00263   -0.00226
 26 Pd    0.00672    0.02311    0.00013
 27 Pd   -0.00746   -0.02646    0.00522
 28 Pd    0.00666    0.00145   -0.03165
 29 Pd   -0.00123   -0.00287   -0.00690
 30 Pd   -0.01042    0.00092    0.01248
 31 Pd   -0.00992   -0.00656   -0.00433
 32 Pd    0.00723    0.01325   -0.01157
 33 Au    0.00502    0.00216    0.00985
 34 Pd    0.01268    0.00635   -0.02295
 35 Pd   -0.00217    0.00309    0.01295
 36 Au    0.01080    0.00367    0.01916
 37 Pd   -0.00480   -0.00720   -0.01661
 38 Au   -0.00171    0.00264    0.00821
 39 Pd    0.00542    0.00162    0.00206
 40 Pd   -0.01804    0.00791   -0.00639
 41 Pd    0.00704   -0.00406    0.00756
 42 Au    0.01170    0.00245    0.00655
 43 Pd   -0.01571   -0.00705   -0.01267
 44 Au    0.00266   -0.00587    0.00058
 45 Au    0.00110   -0.00061    0.00835
 46 Pd   -0.00810   -0.00951    0.03037
 47 Pd    0.00099    0.00375    0.01770
 48 Pd   -0.01561   -0.00102   -0.00361
 49 Pd    0.00896   -0.01090    0.00386
 50 Pd    0.00442   -0.00285    0.01486
 51 Au    0.00184   -0.00520   -0.00969
 52 Pd    0.00615    0.01430    0.00688
 53 Pd    0.00199   -0.01973    0.01986
 54 Pd   -0.01598   -0.00160   -0.00687
 55 Pd   -0.00082    0.00700    0.00130
 56 Pd   -0.01363    0.00120   -0.00075
 57 Pd    0.01074    0.00428   -0.02706
 58 Pd    0.00355    0.02021   -0.02978
 59 Pd    0.00154   -0.00944   -0.01433
 60 Pd   -0.00227    0.00309   -0.00711
 61 Pd    0.00232   -0.01025   -0.02134
 62 Pd   -0.00074    0.00722   -0.02807
 63 Pd    0.00747   -0.00997   -0.01856

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.414    62.413   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    282.619   282.619   1.1% |
Hamiltonian:                                41.220     0.173   0.0% |
 Atomic:                                    13.179    11.367   0.0% |
  XC Correction:                             1.812     1.812   0.0% |
 Calculate atomic Hamiltonians:             20.882    20.882   0.1% |
 Communicate:                                0.150     0.150   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.100     0.100   0.0% |
 XC 3D grid:                                 6.733     6.733   0.0% |
LCAO initialization:                       279.448     0.592   0.0% |
 LCAO eigensolver:                          13.973     0.004   0.0% |
  Calculate projections:                     0.136     0.136   0.0% |
  DenseAtomicCorrection:                     0.160     0.160   0.0% |
  Distribute overlap matrix:                 0.027     0.027   0.0% |
  Orbital Layouts:                           2.193     2.193   0.0% |
  Potential matrix:                         11.250    11.250   0.0% |
  Sum over cells:                            0.203     0.203   0.0% |
 LCAO to grid:                             261.530   261.530   1.0% |
 Set positions (LCAO WFS):                   3.353     0.772   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.882     1.882   0.0% |
  ST tci:                                    0.569     0.569   0.0% |
  mktci:                                     0.127     0.127   0.0% |
PWDescriptor:                                0.924     0.924   0.0% |
Redistribute:                                0.086     0.086   0.0% |
SCF-cycle:                               24506.893  1140.932   4.5% |-|
 Davidson:                               20761.196  4229.267  16.7% |------|
  Apply H:                                1681.354  1647.538   6.5% |--|
   HMM T:                                   33.816    33.816   0.1% |
  Subspace diag:                          3279.866     0.052   0.0% |
   calc_h_matrix:                         2278.840   646.327   2.6% ||
    Apply H:                              1632.513  1597.737   6.3% |--|
     HMM T:                                 34.776    34.776   0.1% |
   diagonalize:                             87.111    87.111   0.3% |
   rotate_psi:                             913.863   913.863   3.6% ||
  calc. matrices:                         7207.770  3940.276  15.6% |-----|
   Apply H:                               3267.494  3200.523  12.7% |----|
    HMM T:                                  66.971    66.971   0.3% |
  diagonalize:                            2614.412  2614.412  10.3% |---|
  rotate_psi:                             1748.527  1748.527   6.9% |--|
 Density:                                 1657.704     0.010   0.0% |
  Atomic density matrices:                  13.437    13.437   0.1% |
  Mix:                                     634.742   634.742   2.5% ||
  Multipole moments:                         0.180     0.180   0.0% |
  Pseudo density:                         1009.334  1009.326   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              856.582     3.608   0.0% |
  Atomic:                                  222.718   181.061   0.7% |
   XC Correction:                           41.656    41.656   0.2% |
  Calculate atomic Hamiltonians:           475.290   475.290   1.9% ||
  Communicate:                               1.143     1.143   0.0% |
  Poisson:                                   1.857     1.857   0.0% |
  XC 3D grid:                              151.967   151.967   0.6% |
 Orthonormalize:                            90.478     0.004   0.0% |
  calc_s_matrix:                            13.527    13.527   0.1% |
  inverse-cholesky:                         16.314    16.314   0.1% |
  projections:                              41.533    41.533   0.2% |
  rotate_psi_s:                             19.101    19.101   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      94.150    94.150   0.4% |
-------------------------------------------------------------------
Total:                                             25267.754 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:14:02 2023
