[Ifeffit] Interpolating in feff - the Lead Titanate example

Joseph Washington breaditor2 at gmail.com
Fri Jun 19 10:19:45 CDT 2009


Hello all,
I'm applying the principle of interpolation in order to find the 
buckling angle in a similar system to the lead titanate example. And 
though I'm sure that my path.dat list contains paths of identical reff, 
my generated feffNNNN.dat files are changing the path lengths for beta=0 
and beta=20. I think it has something to do with rounding in feff - am i 
right? See below - FEFF1019 = beta 0 degrees, FEFF2019 = beta 20 
degrees, and relevant part of paths.dat file.

Thanks for your assistance!

Joseph

---------------> FROM FEFF2019.dat
   4   4.000   5.9211    3.6223   -3.72616 nleg, deg, reff, 
rnrmav(bohr), edge
         x         y         z   pot at#
      0.0000    0.0000    0.0000  0  32 Ge       absorbing atom
      0.0000   -2.9590    0.0000  1  52 Te
      0.0000   -5.7395   -1.0213  2  51 Sb
      0.0000   -2.9590    0.0000  1  52 Te


------------------> FROM FEFF1019.dat
    4   4.000   5.9179    3.6223   -3.72616 nleg, deg, reff, 
rnrmav(bohr), edge
         x         y         z   pot at#
      0.0000    0.0000    0.0000  0  32 Ge       absorbing atom
      0.0000   -2.9590    0.0000  1  52 Te
      0.0000   -5.9179    0.0000  2  51 Sb
      0.0000   -2.9590    0.0000  1  52 Te



-------------------------------> FROM PATHS LIST
     1019    4   4.000  index, nleg, degeneracy, r=  5.9179
       x           y           z     ipot  label      rleg      beta 
     eta
     0.000000   -2.958950    0.000000   1 'Te    '
     0.000000   -5.917900    0.000000   2 'Sb    '
     0.000000   -2.958950    0.000000   1 'Te    '
     0.000000    0.000000    0.000000   0 'Ge    '

     2019    4   4.000  index, nleg, degeneracy, r=  5.9179
       x           y           z     ipot  label      rleg      beta 
     eta
     0.000000   -2.958950    0.000000   1 'Te    '
     0.000000   -5.739453   -1.021255   2 'Sb    '
     0.000000   -2.958950    0.000000   1 'Te    '
     0.000000    0.000000    0.000000   0 'Ge    '

-- 
Joseph Washington
Research Assistant
Department of Physics
North Carolina State University
431 Riddick Hall
Raleigh, NC 27695-8202
email: jswashin at ncsu.edu



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