Search found 4 matches

by dynamic34
Wed May 06, 2015 6:47 am
Forum: VTSTTools
Topic: A tool or method for plotting band structure
Replies: 0
Views: 21327

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...
by dynamic34
Tue Jul 22, 2014 4:24 am
Forum: Bader
Topic: Questions for bader calculation on perfect graphene sheet
Replies: 4
Views: 18007

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...
by dynamic34
Tue Jul 15, 2014 7:46 am
Forum: Bader
Topic: Questions for bader calculation on perfect graphene sheet
Replies: 4
Views: 18007

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?
by dynamic34
Thu Jul 10, 2014 6:32 am
Forum: Bader
Topic: Questions for bader calculation on perfect graphene sheet
Replies: 4
Views: 18007

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...