When you change ISPLIT by hand in case.struct, be sure to keep the numbers in the correct column !
Alternative: Use the qtl program to generate case.qtl for the f-orbitals. Am 28.07.2012 02:50, schrieb Jonathan Solomon: > To WIEN2k users and developers: > > I would like to print QTLs for all seven orbitals contained in the f > subshell. I set ISPLIT=15 in the case.struct file but when I run init_lapw it > reverts to ISPLIT=8 and thus > only prints up to the d orbitals. It does not work if I manually change it > back to 15 before running the calculation. > > Thank you, > > Jonathan Solomon > > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------