[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
More information about the Ifeffit
mailing list