Search found 4 matches
- Wed May 06, 2015 6:47 am
- Forum: VTSTTools
- Topic: A tool or method for plotting band structure
- Replies: 0
- Views: 23225
A tool or method for plotting band structure
Hello, sir. I got a question to ask about plotting band structure. I've been searching for a method for plotting band structure from my EIGENVAL file. I found that EIGENVAL file is needed for plotting it but I coudn't find any way to plot it by using this EIGENVAL file. Although there are some progr...
- Tue Jul 22, 2014 4:24 am
- Forum: Bader
- Topic: Questions for bader calculation on perfect graphene sheet
- Replies: 4
- Views: 20059
Re: Questions for bader calculation on perfect graphene shee
Thank you once again for the answer. Actually, I'd like to ask about two more things related to NGX,Y,ZF values. 1. I, recently, found that the NGXF values in the INCAR files are different from that of OUTCAR files. When I set it as 198 which is about twice of the initial value (98), it changed to 2...
- Tue Jul 15, 2014 7:46 am
- Forum: Bader
- Topic: Questions for bader calculation on perfect graphene sheet
- Replies: 4
- Views: 20059
Re: Questions for bader calculation on perfect graphene shee
Thank you very much for the reply. But can you just point out why increasing NGX,Y,ZF more than twice doesn't give me better value than twice of the initial value even though there are more points for FFT grid? (NGXF = 98, NGYF= 108, NGZF= 112) Is it related to NGX,Y,Z values?
- Thu Jul 10, 2014 6:32 am
- Forum: Bader
- Topic: Questions for bader calculation on perfect graphene sheet
- Replies: 4
- Views: 20059
Questions for bader calculation on perfect graphene sheet
Hello, I am trying to calculate bader charge for a perfect graphene sheet with lattice parameter a=8.52168, b=9.84000, c=10.0000. The supercell is a cubic one containing 32 carbon atoms. Since this is a perfect one in which one carbon atom binds with 3 adjacent atoms and one unused delocalized elect...