[Wannier] Dissentanglement and Wannier Function Character

[Arash Mostofi]

Dear Rio,

Regarding your first question, it is possible to glean some information 
about the character of the Wannier functions without explicitly plotting 
them. The idea is to consider projections of the Wannier functions onto 
simple trigonometric functions - the relative magnitude and sign of 
these integrals may enable you to determine the symmetry of the Wannier 
function. These integrals come for free once you've done the underlying 
electronic structure calculation in a plane-wave basis. With the PWscf 
interface to Wannier90, they can be written to a file by setting 
"write_unkg=.true." in the input file for pw2wannier90. More details can 
be found in the Appendix of the paper by Shelley et al: 
http://dx.doi.org/10.1016/j.cpc.2011.05.017 and in the Wannier90 User 
Guide (v2.0), Section 7.3.

Regarding your second question, not unless you add the code to the 
interface between Wannier90 and the underlying electronic structure code 
to calculate them. The PWscf interface only has the ones listed in the 
user guide. Developers of other codes may have added more.

Best wishes,

Arash

--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 30/10/2013 18:35, satrio wrote:
> Dear all
> I have some questions about this progam Wannier90. First, Is there any
> way to find the orbital character for the final Wannier functions that
> are produced in the output? Or can we know the explicit form of Wannier
> function? Example like summation formula of p orbital with s orbital. So
> far as i know, it only can plot the wavefunction in XCrysden.
> Second, Is it possible that we have trial function that is not in
> definition of user guide?
> Thank you
> Regards
> Rio
>
>
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