Dear Users, I read userguide and plot my band structure according to that. The process is after a successful scf making case.klist_band x lapw1 -band x lapw2 -qtl -band editing case.insp x spaghetti plot ...
my questions: 1- I saw case.energy but I want to know from which file I can calculate band gap and band width exactly and how. 2. Is there any difference between bandstructure of one case with the same case.klist_band but different case.klist ? Thanks in advance Samaneh Javan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080619/10d7e689/attachment.html