[Pw_forum] Poorman wannier approach

[stefano de gironcoli]

the method is useful if there is a group of narrow bands that you want 
to project on (typically the case when you want to apply U).
so look to your band structure and chose first_band (last_band) somewhat 
below (above) the peak in the density of state that you want to describe 
with the WFs.
Play around with them and see how results depend on the choice.
If the peak is well isolated it should
not be too sensitive to the choice.

However when the localized orbitals have significant hybridization with 
the other states in the crystal the WF construction will be sensitive to 
the choice of the energy window used. On the other hand simple DFT+U 
method is not expected to work well in this case.

best

stefano

On 31/10/2015 06:54, paresh rout wrote:
> Dear all,
> Does any body know how to choose first_band and last_band limit for 
> the poormanwannier  approach in Hubbard U calculation ?   Any help 
> would be highly appreciated .
>
>
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science education and Research Bhopal
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151106/d722f051/attachment.html>