[Pw_forum] PBE functional for Mg

of Chemical Engineering, IIT KANPUR, UP, INDIA +919235721300 - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100905/6c2765d1/attachment.htm

[Pw_forum] examples 01 & 05 and finding orbitals

I think projwfc.x should be used to calculated the pdos. Then you could get the individual contribution of certain orbital. hope helps. vega On 09/04/10 18:04, barfi koa wrote: > > Dear PWScf Users > > In example 01 and 05, there are some input files for calculating the > band structure of