[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
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