[Wien] pure Alm coefficient
Mohammad R. Rasoulian
mrasolian at gmail.com
Sat Sep 19 16:02:37 CEST 2009
Dear Blaha
We are writing an interface code between Wien2k and Wannier90
In our implementation we need to Amn(k) and Bmn(k) coefficients that are
the coefficients of Apw+lo wave function .
We know that those coefficients are written in Case.almblm file.
But are those coefficients multiplied to C (G+k) –that is the coefficient of
the bloch wave function-?
if the answer is yes how we can extract pure Alm and Blm coefficients .?
which part of wien2k source and which file do this role-multiplication of
C(G+k) to Alm and Blm-?
we know the C(G+k) are written in Case.output1.
Thanks in advance for your help
best regard
--
--
======================================
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
------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090919/e32d8451/attachment.htm>
More information about the Wien
mailing list