Re: [Wien] Electronic Structure of CoP3

2014-01-02 Thread Osama Yassin
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 -

Re: [Wien] Electronic Structure of CoP3

2013-12-31 Thread Singh, David J.
: 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

Re: [Wien] Electronic Structure of CoP3

2013-12-31 Thread ahmad gharleghi
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

Re: [Wien] Electronic Structure of CoP3

2013-12-31 Thread tran
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

[Wien] Electronic Structure of CoP3

2013-12-31 Thread Banaras Khan
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..