[Wien] Electronic Structure of CoP3

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Tue Dec 31 13:29:07 CET 2013

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 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..
>    Thanks
>    Banaras Khan
>    University of Malakand, Chakdara, Pakistan.     

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