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

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 banarasphysic...@gmail.comwrote: Dear WIEN2k Members I am working on CoP3 skutterudute

Re: [Wien] Electronic Structure of CoP3

2013-12-31 Thread Singh, David J.
Physical Review B 59, 9722 (1999). From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of ahmad gharleghi [ah.gharle...@gmail.com] Sent: Tuesday, December 31, 2013 7:35 AM To: A Mailing list for WIEN2k users Subject:

[Wien] (no subject)

2013-12-31 Thread Mona Rahimian
rahimia...@ymail.com   -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at