Of course you need to run first a regular scf calculation. case.energy (on a fine k-mesh; x kgen) is then generated by x lapw1
Am 15.05.2011 16:32, schrieb Mojtaba Zareii: > Hi dear WIEN2K users > > I was going to use WIEN2K?s results to study the transport properties of Al > by BotzTrap code . So I needed three files, i.e.?case.struct? , > ?case.intrans? and ?case.energy? as > input files for this program. > > I could create ?case.struct? , ?case.intrans? files properly as explained by > BoltzTrap UserGuide (Readme file), but I don?t know how to create > ?case.energy? file. > > Could you please help me with this question? > > Dr.K.Parker > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
