[Wannier] center of trial wannier function
Mohammad R. Rasoulian
mrasolian at gmail.com
Tue Aug 18 12:25:22 CEST 2009
Dear Arash
in our interface code between Wien2k and Wannier90 in calculation of Amn
matrix we have a problem.
the center of trial wannier function is important in swift of calculation
and final result.
we don't know how can we exert the position of trial wannier functions
centers role in Amn matrix calculation ?
we read "Maximally Localized Wannier Functions within the FLAPW formalism"
paper but it is only for atom center trial function type .
How we can change the centers to position except the centers of atom.
we think it's possible for compute the other type with linear combination
of atom center trial functions . but it's hard to definite the center every
where on the bond.
and we want know how exert your code the position of the trial wannier
function for calculate the Amn matrix?
Thank you very much in advance.
With kind regards.
Mohammad.
--
--
======================================
Mohammad Reza Rasoulian
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology, Iran
Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746
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