Dear Khan
I faced a similar problem when working on CoSb2, and could solve the
problem by following the instructions given by P. Blaha in an earlier mail.
Just do non-shifted k-mesh scf. Read the comment given below (highlighted
by red colour)..
Osama
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: Re: [Wien] Electronic Structure of CoP3
Dear Banaras Khan,
Look for literature and make sure whether anybody is reported the band
structure of CoP3 skutterudites showing band crossing gap?
Ahmad
On Tue, Dec 31, 2013 at 8:13 PM, Banaras Khan
mailto:banarasphysic...@gmail.com>> wrote
Dear Banaras Khan,
Look for literature and make sure whether anybody is reported the band
structure of CoP3 skutterudites showing band crossing gap?
Ahmad
On Tue, Dec 31, 2013 at 8:13 PM, Banaras Khan wrote:
> Dear WIEN2k Members
>
> I am working on CoP3 skutterudute compound and tried to get t
Hi,
If you can not see in the DOS that your system is metallic, it is probably
because your k-mesh is not dense enough to catch the regions in the
Brillouin zone where the valence and conduction bands overlap.
So, choose more k-points.
F. Tran
On Tue, 31 Dec 2013, Banaras Khan wrote:
Dear WIEN
Dear WIEN2k Members
I am working on CoP3 skutterudute compound and tried to get the electronic
structure by minimizing the internal parameters.
Bandgap is clearly seen in density of states and from the grep command
but the Bandgap is not there in the Electronic Band
Structure. Please guide me..
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