[Wien] ambiguity in the APW expansion coefficents of equivalent atoms

[Seyed Javad Hashemifar]

Dear Wien2k community
It is known that the wave function expansion coefficients in the APW
representation (namely Alm , Blm , U and Udot) are available in case.almblm
and case.radwf files. We use these expansion coefficients to make the
required overlap matrix for generation of maximally localized wannier
functions.

Unfortunately it is not clear to us whether equivalent atoms in the unit
cell should have the same APW expansion coefficients or not. If not, are the
differences clearly mentioned in case.almblm file or some phase factors
should be manually applied to the printed coefficients in this file to
obtain the expansion coefficients of equivalent atoms.

Your kind explanation in this regard is highly appreciated.
With kind regards
S. Javad Hashemifar

======================================
Seyed Javad  Hashemifar
Physics Department, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel: +98 311 391 2375     Fax:+98 311 3912376
Email:  hashemifar at cc.iut.ac.ir
Homepage:  http://hashemifar.iut.ac.ir
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