Dear Users,<br> I read userguide and plot my band structure according to that.<br>The process is <br>after a successful scf<br> making case.klist_band<br> x lapw1 -band<br> x lapw2 -qtl -band<br> editing case.insp<br>
x spaghetti<br> plot ...<br><br>my questions:<br><br>1- I saw case.energy but I want to know from which file I can calculate band gap and band width exactly and how.<br><br>2. Is there any difference between bandstructure of one case with the same case.klist_band but different case.klist ?<br>
<br>Thanks in advance<br><font color="#888888">Samaneh Javan</font><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="gmail_quote"><div class="Ih2E3d"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank"></a><font color="#888888"><a href="http://info.tuwien.ac.at/theochem/" target="_blank"></a><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank"></a>
</font></blockquote></div></div></blockquote></div>