[Wien] case.insp to define band character for plotting

, China +86-15140243901 (mobile) work: hhguo at imr.ac.cn-- ???: Gavin Abo gsabo at crimson.ua.edu : 2012?7?8? ??? ???: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at ??: ??: Re: [Wien] case.insp to define band character for plotting Click Edit case.insp

[Wien] case.insp to define band character for plotting

Dear Wien2K users and Prof. Blaha: When calculating band structure with band character for plotting, we need to change case.insp file accordingly. I have two questions concerning with 'jtype': 1. Is jtype (0,1,2,3) correspoding to orbital (s,p,d,f) for each atom speficified ? 2. How to

[Wien] case.insp to define band character for plotting

Click Edit case.insp in w2web under Utils. - Bandstructure. You should see on the screen something like: ATOM atom_name: jatom tot, s, p, d, ... If it is not seen in a version older than Wien2k 11.1 or you cannot use w2web, you can see around line 5 in case.qtl, where one line should look