[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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