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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 12:10:25 2023
Arch:   x86_64
Pid:    99653
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: -13577760.494947

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: 252.43 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:17:46  -233.890894
iter:   2 12:20:03  -217.253899  -1.34  -1.20
iter:   3 12:22:27  -208.316914  -1.18  -1.27
iter:   4 12:24:51  -224.846860  -0.77  -1.35
iter:   5 12:27:15  -194.598902  -1.17  -1.44
iter:   6 12:29:38  -185.528448  -1.97  -1.77
iter:   7 12:32:01  -183.263521  -2.32  -1.82
iter:   8 12:34:25  -183.596056  -2.16  -1.87
iter:   9 12:36:48  -181.569590  -2.32  -1.91
iter:  10 12:39:11  -180.963972  -2.71  -2.03
iter:  11 12:41:35  -181.024936  -3.07  -2.11
iter:  12 12:43:59  -180.954630c -3.09  -2.16
iter:  13 12:46:23  -180.839166c -3.27  -2.22
iter:  14 12:48:47  -181.101538c -3.40  -2.34
iter:  15 12:51:01  -180.798965c -3.44  -2.35
iter:  16 12:53:25  -180.660006c -3.51  -2.46
iter:  17 12:55:46  -180.626782c -3.58  -2.62
iter:  18 12:58:08  -180.572710c -4.01  -2.72
iter:  19 13:00:33  -180.551569c -4.12  -2.83
iter:  20 13:02:58  -180.552545c -4.37  -2.94
iter:  21 13:05:24  -180.550206c -4.75  -2.97
iter:  22 13:07:50  -180.538501c -4.52  -2.99
iter:  23 13:10:15  -180.537913c -4.63  -3.12
iter:  24 13:12:41  -180.537851c -5.00  -3.23
iter:  25 13:15:05  -180.534700c -5.19  -3.24
iter:  26 13:17:30  -180.535717c -5.53  -3.39
iter:  27 13:19:54  -180.536041c -5.52  -3.45
iter:  28 13:22:19  -180.533961c -5.87  -3.44
iter:  29 13:24:42  -180.533928c -5.78  -3.65
iter:  30 13:27:07  -180.533611c -5.74  -3.79
iter:  31 13:29:33  -180.533693c -6.35  -3.94
iter:  32 13:31:57  -180.533639c -6.43  -4.01c
iter:  33 13:34:21  -180.533601c -6.56  -4.13c
iter:  34 13:36:46  -180.533594c -6.91  -4.04c
iter:  35 13:39:10  -180.533504c -7.06  -4.22c
iter:  36 13:41:33  -180.533356c -6.94  -4.31c
iter:  37 13:43:59  -180.533381c -7.21  -4.42c
iter:  38 13:46:26  -180.533272c -7.48c -4.53c

Converged after 38 iterations.

Dipole moment: (-27.309516, 1.614864, 0.059871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -300.131112
Potential:      +35.118425
External:        +0.000000
XC:             +90.665552
Entropy (-ST):   -3.466186
Local:           -4.453045
--------------------------
Free energy:   -182.266365
Extrapolated:  -180.533272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50891    1.47152
  0   470     -0.49546    1.41758
  0   471     -0.48650    1.37992
  0   472     -0.46764    1.29650

  1   469     -0.45566    1.24092
  1   470     -0.44968    1.21258
  1   471     -0.43601    1.14644
  1   472     -0.40632    0.99905


Fermi level: -0.40651

No gap

Forces in eV/Ang:
  0 Pd    0.10841    0.23974   -0.07437
  1 Pd   -0.09655   -0.06086   -0.02695
  2 Pd   -0.15826   -0.01754    0.03639
  3 Pd    0.01913    0.09171   -0.02812
  4 Pd    0.17429    0.02106    0.10405
  5 Pd   -0.11933    0.16670    0.06047
  6 Au   -0.02233   -0.01645   -0.05725
  7 Pd   -0.02784    0.02646    0.03849
  8 Pd   -0.19410    0.01741   -0.06057
  9 Pd    0.20090   -0.08007    0.17296
 10 Pd    0.02761    0.17839   -0.13976
 11 Pd   -0.16923    0.08591    0.11535
 12 Pd    0.03523    0.12929   -0.20988
 13 Pd   -0.06234    0.00950   -0.05152
 14 Au    0.05087    0.11356    0.27582
 15 Pd   -0.08787   -0.04339   -0.06063
 16 Au   -0.00944   -0.16640   -0.79639
 17 Pd    0.11404   -0.13116    0.04998
 18 Pd    0.20344   -0.04374   -0.08198
 19 Pd   -0.17058    0.11284   -0.09092
 20 Pd    0.01398   -0.23477   -0.03861
 21 Au    0.41442    0.26462   -0.05051
 22 Pd    0.08190   -0.40543   -0.07699
 23 Au    0.26197   -0.39072    0.57360
 24 Pd   -0.01182    0.18494    0.11185
 25 Pd   -0.06521   -0.15461    0.15235
 26 Au   -0.10921    0.05532    0.19136
 27 Pd    0.12026   -0.05089    0.04829
 28 Pd   -0.03616   -0.12976   -0.00338
 29 Pd   -0.17356   -0.09705    0.05440
 30 Pd    0.06486    0.12863   -0.09842
 31 Au   -0.02692    0.14344   -0.62482
 32 Pd    0.08016    0.12045    0.08990
 33 Pd    0.07192    0.24599   -0.10562
 34 Pd    0.00376   -0.04101    0.10892
 35 Pd   -0.04641   -0.14144    0.07341
 36 Pd    0.08093    0.30336   -0.06610
 37 Pd   -0.06929   -0.05816   -0.13863
 38 Pd    0.04261    0.34670    0.04653
 39 Au   -0.17303   -0.06318   -0.20025
 40 Pd    0.06735    0.19042   -0.08254
 41 Pd    0.27129   -0.04974   -0.20806
 42 Pd   -0.10281   -0.08736    0.07410
 43 Pd   -0.13662   -0.02657   -0.10754
 44 Pd    0.01846    0.01721   -0.06411
 45 Pd    0.02008    0.07741   -0.04634
 46 Au    0.09841    0.07300    0.60680
 47 Pd   -0.07858   -0.02926   -0.02037
 48 Pd   -0.16517   -0.06962   -0.18934
 49 Pd    0.06064   -0.05140   -0.05879
 50 Pd   -0.03908   -0.21701   -0.24003
 51 Au   -0.15501    0.19241    0.00933
 52 Pd   -0.00044   -0.23867   -0.06813
 53 Au   -0.02946   -0.03755   -0.00200
 54 Au   -0.12362   -0.23278   -0.01668
 55 Pd   -0.00058   -0.18755    0.26911
 56 Pd    0.00644    0.08048    0.26216
 57 Au   -0.15978   -0.16658    0.28729
 58 Pd    0.08391    0.19254    0.24687
 59 Pd    0.10548   -0.14867   -0.03990
 60 Pd   -0.01434    0.19669    0.00736
 61 Pd   -0.05525   -0.17057    0.08433
 62 Pd   -0.02155    0.03477    0.02140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713113    0.023974    9.992563    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111381    2.451286    9.997305    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.523974   -0.001754   10.003639    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960478    2.466543    9.997188    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394759    3.278602   12.327238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946632    0.835794   12.322879    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.537568    3.274851   12.311108    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118252    0.821770   12.320682    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520390    1.639989   14.627608    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978655    4.087613   14.650961    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380090    1.656087   14.619690    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779171    4.104211   14.645200    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218381    4.927674   16.929510    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789860    2.458322   16.945346    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.963651    2.468728   16.978080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.531014    4.910405    9.993937    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.957621    7.355476    9.920361    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.388733    4.901629   10.004998    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.816438    7.367742    9.991802    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197801    8.202524   12.307741    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.797492    5.710391   12.312972    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.418772    8.217702   12.311781    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966754    5.693325   12.309133    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.403526    6.513920   14.691025    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794912    9.028858   14.644850    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208337    6.537532   14.648900    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.622701    9.015896   14.652801    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.389356   -0.005089   16.955327    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630007    7.359140   16.950159    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.522444   -0.009705   16.955938    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802580    7.384980   16.940656    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.374637    0.014344    9.937518    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804110    2.469417   10.008990    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871935    0.024599    9.989438    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283884    2.453271   10.010892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697631    3.262352   12.324173    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291600    0.849460   12.310223    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207930    3.270680   12.302970    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.800355    0.853794   12.321485    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.197555    1.631930   14.613641    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640358    4.114662   14.625411    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.729401    1.633274   14.612860    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110756    4.086884   14.641076    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526138    4.912087   16.939744    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122882    2.459093   16.944087    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704280    4.922485   16.945864    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.293349    2.464672   17.011178    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207000    4.911819    9.997963    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.617106    7.365155    9.981066    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708336    4.909604    9.994121    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117128    7.350415    9.975997    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.524300    8.210481   12.317766    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120992    5.710001   12.310019    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.049441    8.187486   12.316632    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.621261    5.710590   12.315164    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052329    6.534237   14.660576    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471796    9.018412   14.659882    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.523822    6.536334   14.662394    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966956    9.029618   14.658352    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712820   -0.014867   16.946508    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957131    7.391785   16.951234    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859218   -0.017057   16.958931    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.118881    7.375593   16.952638    ( 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 13:50:28  -187.354549  -1.55
iter:   2 13:52:59  -198.286917  -1.73  -1.94
iter:   3 13:55:30  -182.201639  -2.14  -1.72
iter:   4 13:58:00  -181.163024  -2.83  -2.24
iter:   5 14:00:33  -181.064751  -3.19  -2.48
iter:   6 14:03:49  -180.900513c -3.36  -2.52
iter:   7 14:06:23  -180.819199c -3.68  -2.70
iter:   8 14:08:55  -180.806711c -3.87  -2.90
iter:   9 14:11:27  -180.803088c -4.46  -3.01
iter:  10 14:13:59  -180.800199c -4.91  -3.09
iter:  11 14:16:32  -180.804759c -4.89  -3.16
iter:  12 14:19:06  -180.806059c -4.75  -3.12
iter:  13 14:21:40  -180.795804c -5.00  -3.15
iter:  14 14:24:14  -180.794685c -5.46  -3.42
iter:  15 14:26:48  -180.794839c -5.77  -3.45
iter:  16 14:29:23  -180.794388c -5.67  -3.51
iter:  17 14:31:57  -180.794954c -5.70  -3.58
iter:  18 14:34:32  -180.794558c -5.78  -3.54
iter:  19 14:37:08  -180.793706c -6.01  -3.59
iter:  20 14:39:43  -180.793344c -6.19  -3.78
iter:  21 14:42:16  -180.793533c -6.23  -3.84
iter:  22 14:44:51  -180.793453c -6.29  -3.89
iter:  23 14:47:27  -180.793469c -6.49  -3.97
iter:  24 14:50:02  -180.793480c -6.79  -3.96
iter:  25 14:52:37  -180.793474c -7.04  -4.00c
iter:  26 14:55:12  -180.793388c -6.75  -4.09c
iter:  27 14:57:46  -180.793575c -6.92  -4.17c
iter:  28 15:00:22  -180.793574c -7.24  -4.26c
iter:  29 15:03:00  -180.793582c -7.60c -4.34c

Converged after 29 iterations.

Dipole moment: (-25.839562, 3.245617, 0.061655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -311.197864
Potential:      +44.262745
External:        +0.000000
XC:             +92.305495
Entropy (-ST):   -3.475389
Local:           -4.426265
--------------------------
Free energy:   -182.531277
Extrapolated:  -180.793582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51425    1.47489
  0   470     -0.49832    1.41095
  0   471     -0.48873    1.37032
  0   472     -0.46894    1.28198

  1   469     -0.46123    1.24612
  1   470     -0.45163    1.20053
  1   471     -0.44016    1.14493
  1   472     -0.40900    0.99012


Fermi level: -0.41097

No gap

Forces in eV/Ang:
  0 Pd    0.01269    0.05965   -0.06880
  1 Pd   -0.04374   -0.00673   -0.01508
  2 Pd   -0.04456    0.02606    0.02217
  3 Pd    0.01258    0.05226    0.00124
  4 Pd    0.03493   -0.01066    0.04692
  5 Pd    0.03355    0.00665   -0.04650
  6 Au   -0.00224   -0.03527    0.01089
  7 Pd    0.03886    0.09955   -0.03003
  8 Pd    0.02481    0.07357    0.06380
  9 Pd    0.00053   -0.09359    0.12146
 10 Pd   -0.11573    0.04928    0.02307
 11 Pd    0.04657   -0.08044    0.09399
 12 Pd    0.02197    0.01544   -0.10724
 13 Pd    0.03105   -0.01332   -0.06125
 14 Au    0.00723   -0.02337    0.13052
 15 Pd   -0.03548   -0.05351   -0.09114
 16 Au    0.04347   -0.00551   -0.25918
 17 Pd    0.05334   -0.06025   -0.00354
 18 Pd    0.02883   -0.04845   -0.07984
 19 Pd    0.10061   -0.01680    0.03817
 20 Pd   -0.04486   -0.03128    0.04452
 21 Au   -0.18638   -0.13156   -0.01684
 22 Pd    0.07732    0.09606    0.01958
 23 Au   -0.07906   -0.03883    0.14704
 24 Pd   -0.01339   -0.01014    0.03010
 25 Pd    0.01799    0.02165   -0.05204
 26 Au   -0.01078   -0.00284    0.02556
 27 Pd    0.00350    0.01038    0.05042
 28 Pd   -0.01181   -0.03775    0.04705
 29 Pd   -0.03551    0.01457    0.08314
 30 Pd    0.07585    0.09621    0.05329
 31 Au   -0.01084    0.01528   -0.24585
 32 Pd    0.02677    0.06226   -0.00105
 33 Pd    0.03534    0.06827   -0.03377
 34 Pd    0.01862    0.04405    0.00727
 35 Pd   -0.00200   -0.03007    0.01947
 36 Pd    0.03622    0.03268   -0.01933
 37 Pd   -0.01397    0.02586   -0.00638
 38 Pd   -0.11812    0.02706   -0.14065
 39 Au    0.14450    0.14879    0.15082
 40 Pd   -0.03914   -0.13923    0.04347
 41 Pd   -0.06543    0.05811    0.05693
 42 Pd   -0.00909   -0.09104   -0.01156
 43 Pd   -0.08345   -0.04090    0.00611
 44 Pd    0.00366   -0.01981   -0.02865
 45 Pd    0.00180    0.00813    0.04440
 46 Au    0.00401   -0.03201    0.16840
 47 Pd   -0.00532   -0.03041   -0.07256
 48 Pd   -0.03430   -0.02884   -0.06579
 49 Pd   -0.01326   -0.06254   -0.03481
 50 Pd   -0.03756   -0.05106   -0.10466
 51 Au    0.18773   -0.02235   -0.05839
 52 Pd   -0.01351   -0.04331    0.01662
 53 Au   -0.08986    0.03943   -0.06147
 54 Au   -0.01801    0.03211   -0.04740
 55 Pd   -0.04145    0.00149    0.02065
 56 Pd   -0.05958   -0.01652    0.06256
 57 Au    0.09639    0.00036   -0.09446
 58 Pd    0.07289   -0.03701   -0.02027
 59 Pd    0.02820    0.00899    0.02999
 60 Pd   -0.02558    0.11059    0.06367
 61 Pd    0.00993    0.01728    0.09972
 62 Pd   -0.03968    0.02023    0.12389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716566    0.035146    9.983469    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104674    2.449392    9.995111    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516018    0.000835   10.006803    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962245    2.474112    9.996800    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.401937    3.277804   12.334441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948149    0.839665   12.318809    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536898    3.270595   12.311253    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122079    0.833408   12.318042    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519526    1.648551   14.633614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982483    4.075637   14.667800    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367654    1.664948   14.619651    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781209    4.096819   14.657883    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221501    4.931827   16.913571    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792167    2.457010   16.937523    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.965414    2.468243   16.997862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.525395    4.903602    9.982599    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.962309    7.351738    9.876416    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.396842    4.892426   10.005539    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.823480    7.361499    9.981328    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205862    8.202760   12.310308    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792733    5.702486   12.317231    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.405684    8.207940   12.308949    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.976945    5.696472   12.309881    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.399591    6.502246   14.718240    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793191    9.031191   14.650317    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209128    6.537056   14.645933    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.619446    9.016615   14.659251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392003   -0.004881   16.961877    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.628007    7.352482   16.955362    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.515215   -0.009895   16.966264    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812286    7.398161   16.944774    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.372919    0.018745    9.898282    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.808610    2.478645   10.010558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.877239    0.036853    9.983678    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286038    2.457433   10.013748    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696536    3.256334   12.327730    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.297172    0.858807   12.306820    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205066    3.272484   12.299656    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787933    0.863325   12.306615    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.210483    1.647398   14.626766    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637240    4.102650   14.628728    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.727166    1.638845   14.615330    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.107810    4.075056   14.641172    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514236    4.907012   16.938412    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123639    2.457198   16.939678    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704858    4.924847   16.949964    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.295644    2.462458   17.041407    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.204931    4.907867    9.989459    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.610169    7.360621    9.970151    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707990    4.901641    9.989123    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.112191    7.340630    9.959781    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.542405    8.211588   12.311406    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119472    5.700678   12.310602    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.038831    8.191194   12.309715    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.616926    5.709819   12.309546    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047679    6.530886   14.667934    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.465248    9.018073   14.671800    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.531615    6.533250   14.657210    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.976689    9.029087   14.660713    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717954   -0.016649   16.949117    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953999    7.407852   16.958498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859293   -0.018321   16.971673    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114036    7.378510   16.966906    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:06:42  -182.549420  -2.19
iter:   2 15:09:17  -182.963683  -2.39  -2.22
iter:   3 15:11:51  -182.945571c -2.64  -2.16
iter:   4 15:14:23  -180.920224  -3.37  -2.15
iter:   5 15:16:57  -180.881102  -3.99  -2.86
iter:   6 15:19:33  -180.866704c -4.21  -3.00
iter:   7 15:22:10  -180.857538c -4.46  -3.10
iter:   8 15:24:47  -180.855650c -4.58  -3.25
iter:   9 15:27:22  -180.855090c -5.20  -3.36
iter:  10 15:29:55  -180.856254c -5.47  -3.44
iter:  11 15:32:31  -180.853653c -5.35  -3.40
iter:  12 15:35:07  -180.853555c -5.58  -3.64
iter:  13 15:37:43  -180.852999c -5.82  -3.78
iter:  14 15:40:19  -180.852985c -6.09  -3.90
iter:  15 15:42:55  -180.852649c -6.28  -4.03c
iter:  16 15:45:32  -180.852844c -6.18  -4.11c
iter:  17 15:48:08  -180.852686c -6.64  -3.96
iter:  18 15:50:43  -180.852667c -6.81  -4.18c
iter:  19 15:53:16  -180.852570c -7.15  -4.38c
iter:  20 15:55:48  -180.852635c -7.21  -4.46c
iter:  21 15:58:23  -180.852623c -7.45c -4.60c

Converged after 21 iterations.

Dipole moment: (-26.818417, 2.383986, 0.066921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -316.057187
Potential:      +48.174434
External:        +0.000000
XC:             +93.310799
Entropy (-ST):   -3.472587
Local:           -4.544376
--------------------------
Free energy:   -182.588917
Extrapolated:  -180.852623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51798    1.47178
  0   470     -0.50045    1.40090
  0   471     -0.49178    1.36389
  0   472     -0.47339    1.28158

  1   469     -0.46494    1.24225
  1   470     -0.45513    1.19555
  1   471     -0.44276    1.13540
  1   472     -0.41221    0.98349


Fermi level: -0.41551

No gap

Forces in eV/Ang:
  0 Pd   -0.02550   -0.05087   -0.02333
  1 Pd    0.00465    0.02470   -0.03572
  2 Pd    0.02379    0.01132    0.00605
  3 Pd    0.00796    0.00781    0.00272
  4 Pd   -0.05733    0.02171    0.02587
  5 Pd    0.05004   -0.04569   -0.06243
  6 Au    0.06630    0.06223    0.00121
  7 Pd   -0.00281   -0.06258    0.01396
  8 Pd    0.05491   -0.01747    0.06215
  9 Pd   -0.04792   -0.00417    0.04484
 10 Pd   -0.01420   -0.07322    0.04732
 11 Pd    0.03077   -0.02157    0.02422
 12 Pd    0.01746   -0.02457   -0.02373
 13 Pd    0.02683   -0.02311    0.00666
 14 Au   -0.00183   -0.05042    0.11126
 15 Pd    0.01154   -0.01051   -0.02708
 16 Au    0.01975    0.01007   -0.10822
 17 Pd   -0.00900    0.00922   -0.00748
 18 Pd   -0.04091   -0.01474   -0.00280
 19 Pd   -0.02920   -0.01520    0.01803
 20 Pd   -0.02374    0.06188    0.05301
 21 Au   -0.02334   -0.08069   -0.05573
 22 Pd   -0.00050    0.08135   -0.01556
 23 Au   -0.03500   -0.00195    0.04229
 24 Pd   -0.01389   -0.02957   -0.06956
 25 Pd   -0.00029    0.03109   -0.08801
 26 Au    0.00454    0.02242    0.01380
 27 Pd   -0.04023    0.02339    0.03961
 28 Pd    0.00297    0.01968    0.04756
 29 Pd    0.04691    0.04779    0.06117
 30 Pd    0.05204    0.04523    0.07509
 31 Au   -0.00721   -0.02689   -0.11499
 32 Pd   -0.00245   -0.00067   -0.05836
 33 Pd    0.00335   -0.02939   -0.00862
 34 Pd    0.00750    0.05065   -0.03822
 35 Pd   -0.01139    0.05836   -0.00028
 36 Pd   -0.03094   -0.06065    0.02604
 37 Pd    0.01707    0.02130    0.04016
 38 Pd   -0.02497   -0.11746   -0.02303
 39 Au    0.03281   -0.05825    0.04285
 40 Pd    0.00374   -0.05736    0.02748
 41 Pd   -0.07793    0.00105    0.09763
 42 Pd    0.00469    0.02657   -0.02486
 43 Pd   -0.04819    0.00337    0.01019
 44 Pd   -0.01149   -0.01889    0.02296
 45 Pd   -0.01184   -0.03133    0.04137
 46 Au    0.00260   -0.02077    0.10716
 47 Pd    0.02606    0.00072   -0.06113
 48 Pd    0.02302    0.00366   -0.03485
 49 Pd   -0.02849   -0.02290   -0.01588
 50 Pd   -0.00498    0.02633    0.01293
 51 Au   -0.02009   -0.02048   -0.09332
 52 Pd    0.00254    0.07346    0.00113
 53 Au    0.08836    0.03610   -0.08393
 54 Au    0.02457    0.02026   -0.02285
 55 Pd    0.00665    0.01752   -0.06341
 56 Pd    0.02580    0.01650   -0.07490
 57 Au    0.01461    0.02264   -0.05642
 58 Pd   -0.02139   -0.02133   -0.05485
 59 Pd   -0.01689    0.05514    0.04618
 60 Pd   -0.04980    0.04752    0.06083
 61 Pd    0.01879    0.05665    0.04416
 62 Pd    0.00156   -0.00863    0.05991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715315    0.034268    9.977020    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102331    2.451381    9.989814    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515199    0.002999   10.008861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963947    2.478246    9.996822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398483    3.280322   12.340739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954042    0.836453   12.310149    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544644    3.276651   12.311088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122873    0.829907   12.319089    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524726    1.649460   14.642902    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979200    4.070509   14.680164    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361822    1.660153   14.624548    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784606    4.092184   14.665932    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224932    4.931062   16.903867    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795849    2.453789   16.935328    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.966117    2.462621   17.020019    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.524324    4.899706    9.975008    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.966277    7.350636    9.843046    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399244    4.889567   10.005125    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.822174    7.357275    9.976872    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.203975    8.201694   12.312822    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788282    5.705865   12.324940    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.400954    8.196384   12.300834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980899    5.704949   12.307745    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.395612    6.495529   14.736387    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790825    9.029540   14.644383    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208951    6.539722   14.635102    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.618193    9.019958   14.664364    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.388747   -0.002267   16.969280    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.627456    7.351785   16.962949    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517379   -0.004722   16.977643    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.822400    7.409037   16.954760    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.371276    0.017870    9.866783    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810361    2.482491   10.004519    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879924    0.039016    9.979977    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287719    2.464804   10.010738    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694473    3.260520   12.329381    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.295808    0.856507   12.308422    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205736    3.275344   12.302559    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780882    0.854407   12.298985    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.217843    1.645175   14.635251    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637055    4.092708   14.632710    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.718573    1.640572   14.626817    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.106723    4.073698   14.638629    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.503386    4.905514   16.938522    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122608    2.454345   16.940570    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703733    4.922311   16.956145    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.297373    2.459617   17.068742    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206915    4.906413    9.978927    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.609562    7.359073    9.960940    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704766    4.895778    9.985091    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.109640    7.339124    9.954281    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.545178    8.210677   12.297855    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119258    5.704964   12.310510    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.045824    8.196650   12.297050    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.617665    5.710562   12.304714    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046894    6.530695   14.664398    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466201    9.020486   14.668378    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.535067    6.533910   14.650339    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.977941    9.027510   14.656369    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718315   -0.011449   16.955415    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946735    7.420428   16.968486    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861270   -0.012897   16.981988    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112427    7.378674   16.979274    ( 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 16:02:05  -181.499835  -2.57
iter:   2 16:04:35  -181.842514  -2.72  -2.40
iter:   3 16:07:08  -181.824300c -3.02  -2.36
iter:   4 16:09:40  -180.904613  -3.71  -2.31
iter:   5 16:12:12  -180.896537  -4.54  -3.09
iter:   6 16:14:43  -180.891651c -4.59  -3.19
iter:   7 16:17:18  -180.887988c -4.93  -3.31
iter:   8 16:19:54  -180.887408c -5.10  -3.44
iter:   9 16:22:28  -180.887076c -5.69  -3.53
iter:  10 16:25:02  -180.887756c -5.56  -3.61
iter:  11 16:27:37  -180.889133c -5.57  -3.63
iter:  12 16:30:13  -180.886612c -5.85  -3.51
iter:  13 16:32:48  -180.886034c -6.35  -3.96
iter:  14 16:35:22  -180.886091c -6.70  -4.00
iter:  15 16:37:56  -180.885958c -6.85  -4.07c
iter:  16 16:40:30  -180.885829c -6.77  -4.13c
iter:  17 16:43:04  -180.885925c -6.70  -4.18c
iter:  18 16:45:39  -180.885808c -6.83  -4.02c
iter:  19 16:48:15  -180.885731c -7.34  -4.31c
iter:  20 16:50:50  -180.885800c -7.16  -4.40c
iter:  21 16:53:24  -180.885778c -7.33  -4.49c
iter:  22 16:55:58  -180.885798c -7.63c -4.58c

Converged after 22 iterations.

Dipole moment: (-28.354847, 0.944076, 0.067701) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -322.287006
Potential:      +53.376986
External:        +0.000000
XC:             +94.293344
Entropy (-ST):   -3.464945
Local:           -4.536650
--------------------------
Free energy:   -182.618271
Extrapolated:  -180.885798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52100    1.46923
  0   470     -0.50228    1.39311
  0   471     -0.49570    1.36494
  0   472     -0.47748    1.28350

  1   469     -0.46799    1.23929
  1   470     -0.45783    1.19086
  1   471     -0.44444    1.12562
  1   472     -0.41481    0.97814


Fermi level: -0.41919

No gap

Forces in eV/Ang:
  0 Pd   -0.01731   -0.04122   -0.00464
  1 Pd    0.02214    0.00910    0.00075
  2 Pd    0.01821   -0.00626   -0.00819
  3 Pd    0.00913   -0.01124   -0.00992
  4 Pd   -0.01041    0.00563    0.02259
  5 Pd    0.01358   -0.03237   -0.03772
  6 Au    0.00351    0.01627    0.00958
  7 Pd   -0.01713   -0.01577    0.02542
  8 Pd    0.00919   -0.02514    0.01438
  9 Pd   -0.03022    0.00508    0.04029
 10 Pd    0.03519   -0.05268    0.03612
 11 Pd   -0.00931   -0.01001   -0.01759
 12 Pd    0.02068   -0.01111    0.01070
 13 Pd    0.01109   -0.02304    0.04574
 14 Au   -0.00692   -0.01192    0.07369
 15 Pd    0.01356    0.02475   -0.00571
 16 Au   -0.01349   -0.00234   -0.04391
 17 Pd   -0.01534    0.02713    0.00051
 18 Pd   -0.01864   -0.00509   -0.00110
 19 Pd   -0.00085   -0.00901   -0.02362
 20 Pd    0.00845    0.01925    0.01675
 21 Au    0.00356   -0.01367   -0.04567
 22 Pd   -0.02546    0.04059   -0.03581
 23 Au    0.00463    0.02072    0.03699
 24 Pd   -0.02106   -0.01580   -0.01601
 25 Pd   -0.00093    0.02197   -0.02060
 26 Au    0.02124   -0.02073   -0.01758
 27 Pd   -0.00542   -0.00215    0.02856
 28 Pd    0.01604    0.01825    0.01102
 29 Pd    0.03012    0.02932    0.03812
 30 Pd    0.02722    0.03383    0.02787
 31 Au    0.00658   -0.01555   -0.05831
 32 Pd   -0.00754   -0.02792   -0.02464
 33 Pd   -0.00960   -0.02496   -0.02965
 34 Pd   -0.00404    0.00551   -0.02182
 35 Pd    0.03248    0.01015    0.00072
 36 Pd   -0.01791   -0.03786    0.00630
 37 Pd   -0.02380   -0.01710    0.02422
 38 Pd    0.01936   -0.02769   -0.00847
 39 Au   -0.04235   -0.08088   -0.01487
 40 Pd    0.02332    0.00732    0.02163
 41 Pd   -0.00522   -0.01841    0.05162
 42 Pd    0.00271    0.03610   -0.01941
 43 Pd   -0.02766    0.01171    0.01026
 44 Pd   -0.00600   -0.00012    0.04637
 45 Pd   -0.01750   -0.02096    0.01649
 46 Au   -0.00813    0.00774    0.07414
 47 Pd    0.00950    0.02124   -0.02129
 48 Pd    0.01498    0.01025   -0.02086
 49 Pd   -0.00173    0.01772   -0.01699
 50 Pd    0.01580    0.01117   -0.01949
 51 Au   -0.01569   -0.02608   -0.07824
 52 Pd    0.01247    0.04813   -0.03594
 53 Au    0.00961    0.00627   -0.04377
 54 Au    0.01652    0.03644   -0.02086
 55 Pd    0.01185    0.02931   -0.02984
 56 Pd    0.03000   -0.00893   -0.03288
 57 Au   -0.02867    0.03819    0.01562
 58 Pd   -0.02612   -0.03780   -0.02624
 59 Pd   -0.00629    0.02535    0.02867
 60 Pd   -0.04299    0.02973    0.03190
 61 Pd   -0.00791    0.03127    0.01668
 62 Pd    0.00268    0.00103   -0.01257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713002    0.030223    9.971629    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103337    2.453062    9.987439    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515759    0.003384   10.009091    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966497    2.479866    9.995098    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397454    3.281984   12.348558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958641    0.831143   12.299944    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.547860    3.280455   12.312557    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121284    0.828917   12.322994    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527704    1.647810   14.650021    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974238    4.066472   14.695477    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362411    1.652192   14.632038    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784656    4.087165   14.669216    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230333    4.930122   16.897972    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799487    2.448567   16.939991    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.965732    2.458635   17.045149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.524677    4.900600    9.968496    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.966668    7.348774    9.812243    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399720    4.890553   10.005240    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.820594    7.353347    9.972440    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.204921    8.200020   12.310440    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786885    5.708060   12.331466    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.397065    8.187853   12.289723    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980772    5.714968   12.301259    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.394228    6.493194   14.756214    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.786117    9.027135   14.641059    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208859    6.543980   14.627242    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.620275    9.018052   14.665148    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387445   -0.001662   16.978255    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629332    7.352741   16.968767    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521120    0.001776   16.990542    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.832931    7.421826   16.963824    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.371298    0.016245    9.835651    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810953    2.481734    9.998790    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880710    0.038987    9.972310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288205    2.469359   10.006906    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698670    3.262091   12.331040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293841    0.852112   12.309137    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.201356    3.273993   12.306599    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.778479    0.849329   12.291268    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.216620    1.634932   14.638914    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640083    4.087549   14.638390    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714327    1.639515   14.639766    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.105943    4.076098   14.634653    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.491906    4.905608   16.939790    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121462    2.452841   16.947278    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700646    4.918638   16.962024    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.297346    2.459373   17.098717    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208596    4.908337    9.969543    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.609915    7.358998    9.951348    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703287    4.894523    9.979590    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.110031    7.337786    9.944929    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.547872    8.206585   12.278684    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120832    5.711825   12.304719    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.047337    8.200520   12.283645    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.619434    5.716311   12.298187    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047401    6.534369   14.660331    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469833    9.019923   14.664958    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.533402    6.539422   14.649404    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.976611    9.020879   14.651357    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718782   -0.006025   16.962956    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.936335    7.433945   16.979078    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860672   -0.006331   16.991639    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111077    7.379644   16.985238    ( 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 16:59:44  -181.831973  -2.52
iter:   2 17:02:18  -182.453920  -2.50  -2.31
iter:   3 17:04:52  -182.240239  -2.84  -2.27
iter:   4 17:07:27  -180.924556  -3.57  -2.25
iter:   5 17:10:01  -180.913230  -4.43  -3.04
iter:   6 17:12:36  -180.906794c -4.58  -3.13
iter:   7 17:15:10  -180.902197c -4.81  -3.24
iter:   8 17:17:43  -180.901001c -4.91  -3.38
iter:   9 17:20:18  -180.900477c -5.61  -3.50
iter:  10 17:22:53  -180.902611c -5.61  -3.56
iter:  11 17:25:25  -180.901149c -5.58  -3.47
iter:  12 17:27:57  -180.899904c -5.85  -3.60
iter:  13 17:30:30  -180.899311c -6.07  -3.88
iter:  14 17:33:05  -180.899378c -6.58  -3.90
iter:  15 17:35:38  -180.899238c -6.77  -3.98
iter:  16 17:38:12  -180.899155c -6.60  -4.01c
iter:  17 17:40:43  -180.899076c -6.51  -4.02c
iter:  18 17:43:15  -180.899021c -6.65  -4.12c
iter:  19 17:45:46  -180.898951c -7.26  -4.37c
iter:  20 17:48:16  -180.899032c -7.20  -4.45c
iter:  21 17:50:48  -180.899006c -7.51c -4.55c

Converged after 21 iterations.

Dipole moment: (-30.020495, -0.356122, 0.066798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -328.408532
Potential:      +58.472720
External:        +0.000000
XC:             +95.318795
Entropy (-ST):   -3.457591
Local:           -4.553193
--------------------------
Free energy:   -182.627802
Extrapolated:  -180.899006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52408    1.46558
  0   470     -0.50528    1.38883
  0   471     -0.49989    1.36569
  0   472     -0.48192    1.28546

  1   469     -0.47181    1.23838
  1   470     -0.46097    1.18664
  1   471     -0.44651    1.11601
  1   472     -0.41831    0.97555


Fermi level: -0.42320

No gap

Forces in eV/Ang:
  0 Pd   -0.00265   -0.01221    0.01705
  1 Pd    0.02365   -0.00984    0.02932
  2 Pd    0.00534   -0.01046   -0.01249
  3 Pd    0.00734   -0.01641    0.00472
  4 Pd   -0.01437   -0.00647    0.00538
  5 Pd   -0.01054    0.00814    0.00262
  6 Au    0.01097   -0.00973    0.00921
  7 Pd   -0.01762   -0.00714    0.01630
  8 Pd   -0.00200   -0.02673   -0.00551
  9 Pd   -0.00181    0.02029    0.00872
 10 Pd    0.01504   -0.01219    0.02048
 11 Pd   -0.01731    0.00425   -0.01963
 12 Pd    0.00099    0.00695    0.02733
 13 Pd   -0.00255    0.00073    0.04764
 14 Au   -0.00324    0.01924    0.00748
 15 Pd    0.01567    0.01707    0.01169
 16 Au   -0.01510    0.00035   -0.00323
 17 Pd   -0.00777    0.01570    0.01617
 18 Pd   -0.00218    0.00627    0.00029
 19 Pd   -0.01895    0.01413   -0.03563
 20 Pd    0.01667   -0.01322   -0.00857
 21 Au    0.03857    0.03378   -0.00621
 22 Pd   -0.02259   -0.02774    0.00551
 23 Au    0.00485    0.00282    0.00166
 24 Pd   -0.00008   -0.00194    0.01599
 25 Pd   -0.00004   -0.00936    0.03946
 26 Au    0.00331   -0.00988   -0.01316
 27 Pd    0.01117   -0.02288    0.00206
 28 Pd    0.02048    0.01352   -0.01782
 29 Pd    0.01997    0.00121   -0.01305
 30 Pd    0.00002    0.00862   -0.00397
 31 Au    0.01148   -0.00437    0.00485
 32 Pd   -0.01167   -0.02052    0.01057
 33 Pd   -0.01162   -0.01218   -0.03766
 34 Pd   -0.00812   -0.02348    0.01863
 35 Pd   -0.00433   -0.00838   -0.00130
 36 Pd    0.00184   -0.00173   -0.00794
 37 Pd    0.00999   -0.00639    0.00113
 38 Pd    0.02628    0.00581   -0.00715
 39 Au   -0.01667   -0.01657   -0.01461
 40 Pd    0.00368    0.02206   -0.01616
 41 Pd    0.00909   -0.01390    0.01144
 42 Pd    0.00603    0.03071    0.00680
 43 Pd   -0.00168    0.01914    0.01058
 44 Pd    0.00054    0.02336    0.03526
 45 Pd   -0.00853    0.00606   -0.01082
 46 Au   -0.02260    0.01392    0.00241
 47 Pd   -0.00804    0.00716    0.02964
 48 Pd    0.00856    0.01837   -0.01963
 49 Pd    0.01346    0.02720   -0.00624
 50 Pd    0.01112    0.01152   -0.04419
 51 Au   -0.03234   -0.00308   -0.02373
 52 Pd    0.00678    0.01257   -0.03337
 53 Au    0.00652    0.00667   -0.01603
 54 Au    0.00262   -0.03460    0.00467
 55 Pd    0.00333    0.01042   -0.00561
 56 Pd    0.00725   -0.03180   -0.02321
 57 Au   -0.01000    0.00231    0.02001
 58 Pd   -0.01271   -0.02638   -0.00364
 59 Pd   -0.00877   -0.00657    0.00304
 60 Pd   -0.01514    0.00339    0.00907
 61 Pd   -0.01542    0.00446   -0.00997
 62 Pd   -0.00773    0.00487   -0.03917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712374    0.028374    9.972820    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105846    2.452314    9.990154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516507    0.002482   10.007864    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967464    2.478355    9.995520    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395574    3.281445   12.349733    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958315    0.831253   12.299075    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549465    3.279844   12.313720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119517    0.828170   12.324833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528240    1.645098   14.650439    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973274    4.068087   14.697707    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363541    1.650054   14.635080    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783370    4.086816   14.667644    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230880    4.930557   16.900249    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799749    2.448155   16.945101    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.965319    2.459935   17.048035    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.526361    4.902267    9.968960    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.965364    7.348932    9.809732    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.398934    4.892256   10.006803    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.819929    7.353582    9.972023    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.203485    8.201097   12.306928    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788258    5.707293   12.331406    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.399527    8.189685   12.288156    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978573    5.713940   12.301502    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.393899    6.493733   14.757543    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785717    9.026382   14.642172    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208994    6.543696   14.630082    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.620887    9.016904   14.663715    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.388208   -0.003787   16.979303    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631586    7.354324   16.967650    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523718    0.002686   16.990472    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.833977    7.423859   16.964597    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.372456    0.015442    9.833731    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809759    2.479604    9.999157    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879594    0.037506    9.967933    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287483    2.467628   10.008301    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698523    3.261644   12.330977    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293791    0.851109   12.308491    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202202    3.273484   12.307300    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780497    0.848774   12.289425    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.215637    1.632891   14.638563    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640460    4.088563   14.637459    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714117    1.638272   14.642625    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.106640    4.079342   14.634858    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.490715    4.907501   16.941166    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121386    2.454988   16.951431    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699498    4.918822   16.961658    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.294908    2.460511   17.101057    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208067    4.909148    9.971540    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.611019    7.360898    9.948614    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704344    4.897026    9.978494    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.111117    7.339112    9.939805    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.545462    8.205586   12.274428    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121601    5.714030   12.301052    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.048182    8.201771   12.280606    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.620023    5.713634   12.298020    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047670    6.536011   14.658951    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470717    9.016513   14.661913    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.532840    6.540339   14.650502    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.975253    9.017266   14.650047    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717795   -0.005908   16.964089    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.933841    7.435449   16.981130    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859222   -0.004940   16.991619    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110102    7.380195   16.982189    ( 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 17:54:27  -180.947547  -3.64
iter:   2 17:57:01  -180.966911  -3.84  -2.98
iter:   3 17:59:32  -180.984377c -4.16  -2.93
iter:   4 18:02:04  -180.903615c -4.73  -2.83
iter:   5 18:04:39  -180.902641c -5.56  -3.67
iter:   6 18:07:13  -180.902468c -5.83  -3.76
iter:   7 18:09:46  -180.902134c -5.82  -3.86
iter:   8 18:12:17  -180.901961c -6.23  -4.01c
iter:   9 18:14:44  -180.902128c -6.69  -4.11c
iter:  10 18:17:14  -180.902249c -6.70  -4.10c
iter:  11 18:19:41  -180.901943c -6.76  -4.07c
iter:  12 18:22:09  -180.902055c -6.95  -4.32c
iter:  13 18:24:36  -180.902021c -7.34  -4.43c
iter:  14 18:27:01  -180.902009c -7.63c -4.49c

Converged after 14 iterations.

Dipole moment: (-30.165015, -0.296617, 0.067106) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.033197
Potential:      +58.978361
External:        +0.000000
XC:             +95.430750
Entropy (-ST):   -3.457288
Local:           -4.549279
--------------------------
Free energy:   -182.630652
Extrapolated:  -180.902009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52458    1.46622
  0   470     -0.50582    1.38968
  0   471     -0.50086    1.36846
  0   472     -0.48269    1.28744

  1   469     -0.47227    1.23897
  1   470     -0.46114    1.18586
  1   471     -0.44677    1.11568
  1   472     -0.41880    0.97637


Fermi level: -0.42353

No gap

Forces in eV/Ang:
  0 Pd   -0.00015    0.01047    0.00658
  1 Pd    0.00195   -0.00280    0.02521
  2 Pd    0.00468    0.00375   -0.01258
  3 Pd    0.00409   -0.01234    0.00055
  4 Pd    0.00931   -0.01163    0.00627
  5 Pd   -0.00562    0.00500    0.02326
  6 Au   -0.01739   -0.00785    0.01577
  7 Pd   -0.00156    0.01495    0.01415
  8 Pd   -0.01471    0.00678    0.00208
  9 Pd    0.00983   -0.00397   -0.00118
 10 Pd    0.00462    0.01390    0.00368
 11 Pd   -0.00555   -0.00237   -0.00455
 12 Pd   -0.00795    0.00693    0.00749
 13 Pd   -0.01214    0.01109    0.00621
 14 Au   -0.00016    0.01345   -0.02067
 15 Pd    0.00785   -0.00565    0.01062
 16 Au    0.00663   -0.00112    0.00806
 17 Pd    0.00126    0.00680    0.01343
 18 Pd   -0.00443   -0.00431   -0.00321
 19 Pd    0.01305   -0.00879   -0.00065
 20 Pd    0.00109   -0.00325    0.00224
 21 Au   -0.00377   -0.00092    0.01511
 22 Pd    0.00476   -0.00615    0.02144
 23 Au    0.01105   -0.00067   -0.01514
 24 Pd    0.00477    0.00332    0.01535
 25 Pd   -0.00634   -0.01519    0.01413
 26 Au   -0.00593   -0.00083   -0.02798
 27 Pd    0.00149    0.00056   -0.01177
 28 Pd    0.00111    0.00478   -0.01173
 29 Pd    0.00245    0.00429   -0.02706
 30 Pd   -0.00920   -0.00073   -0.01349
 31 Au   -0.00268    0.01085    0.01006
 32 Pd   -0.00637    0.00182    0.01417
 33 Pd    0.00365    0.00598   -0.02461
 34 Pd    0.00479   -0.00844    0.01277
 35 Pd    0.01055   -0.01287    0.00672
 36 Pd    0.00038   -0.00034    0.00689
 37 Pd   -0.00180   -0.01165   -0.00092
 38 Pd    0.01046    0.02148    0.01418
 39 Au   -0.00732    0.00709   -0.00502
 40 Pd   -0.00426    0.00273   -0.00345
 41 Pd    0.01463    0.00742   -0.00226
 42 Pd   -0.00123   -0.01453    0.00409
 43 Pd    0.01049    0.00655    0.00263
 44 Pd   -0.00553    0.01302   -0.00419
 45 Pd   -0.00621   -0.00230   -0.02161
 46 Au   -0.00309    0.00805   -0.02399
 47 Pd   -0.00470   -0.00715    0.02317
 48 Pd   -0.00190    0.00093    0.00248
 49 Pd    0.00503   -0.00420   -0.00246
 50 Pd    0.00096    0.00117   -0.03368
 51 Au    0.01262    0.00095   -0.00079
 52 Pd   -0.00395   -0.01687   -0.00651
 53 Au   -0.02526   -0.00863   -0.00483
 54 Au    0.00301    0.00669    0.00687
 55 Pd   -0.00763   -0.01444   -0.01990
 56 Pd   -0.00188    0.00131   -0.02050
 57 Au    0.00469   -0.01205   -0.00523
 58 Pd    0.00312    0.00293   -0.00725
 59 Pd   -0.00540    0.00099   -0.01243
 60 Pd    0.00590   -0.00385   -0.00164
 61 Pd   -0.00007   -0.00215   -0.02082
 62 Pd   -0.00244    0.00363   -0.01994

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.932    62.932   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    259.752   259.752   1.1% |
Hamiltonian:                                46.274     0.135   0.0% |
 Atomic:                                    17.439    16.303   0.1% |
  XC Correction:                             1.136     1.136   0.0% |
 Calculate atomic Hamiltonians:             21.989    21.989   0.1% |
 Communicate:                                0.025     0.025   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.614     6.614   0.0% |
LCAO initialization:                       235.809     0.391   0.0% |
 LCAO eigensolver:                           9.162     0.003   0.0% |
  Calculate projections:                     0.101     0.101   0.0% |
  DenseAtomicCorrection:                     0.084     0.084   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           1.005     1.005   0.0% |
  Potential matrix:                          7.872     7.872   0.0% |
  Sum over cells:                            0.078     0.078   0.0% |
 LCAO to grid:                             224.097   224.097   1.0% |
 Set positions (LCAO WFS):                   2.159     0.466   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.243     1.243   0.0% |
  ST tci:                                    0.361     0.361   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.796     0.796   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               21943.615  1458.273   6.4% |--|
 Davidson:                               17992.334  3418.748  15.1% |-----|
  Apply H:                                1564.325  1534.896   6.8% |--|
   HMM T:                                   29.428    29.428   0.1% |
  Subspace diag:                          2931.965     0.046   0.0% |
   calc_h_matrix:                         2064.796   523.836   2.3% ||
    Apply H:                              1540.960  1508.981   6.7% |--|
     HMM T:                                 31.979    31.979   0.1% |
   diagonalize:                            113.712   113.712   0.5% |
   rotate_psi:                             753.411   753.411   3.3% ||
  calc. matrices:                         6317.805  3258.294  14.4% |-----|
   Apply H:                               3059.511  3001.007  13.3% |----|
    HMM T:                                  58.504    58.504   0.3% |
  diagonalize:                            2452.708  2452.708  10.8% |---|
  rotate_psi:                             1306.784  1306.784   5.8% |-|
 Density:                                 1663.987     0.009   0.0% |
  Atomic density matrices:                   3.010     3.010   0.0% |
  Mix:                                     644.824   644.824   2.8% ||
  Multipole moments:                         0.149     0.149   0.0% |
  Pseudo density:                         1015.995  1015.988   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              766.518     3.352   0.0% |
  Atomic:                                   97.458    70.327   0.3% |
   XC Correction:                           27.131    27.131   0.1% |
  Calculate atomic Hamiltonians:           509.651   509.651   2.3% ||
  Communicate:                               0.136     0.136   0.0% |
  Poisson:                                   1.813     1.813   0.0% |
  XC 3D grid:                              154.108   154.108   0.7% |
 Orthonormalize:                            62.503     0.003   0.0% |
  calc_s_matrix:                            10.627    10.627   0.0% |
  inverse-cholesky:                          1.413     1.413   0.0% |
  projections:                              34.038    34.038   0.2% |
  rotate_psi_s:                             16.422    16.422   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      89.157    89.157   0.4% |
-------------------------------------------------------------------
Total:                                             22638.406 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:27:44 2023
