Just use: x lapw2 -c -up/dn -so -p -qtl
(-eece is used to tell the programs to calculate the HF-potential and to apply it in lapw1/lapwso). For the DOS you will use these eigenvalues and you do not need to specify -eece. PS: When you want a better k-mesh or a band structure, you must use x lapw1 -up (-band -c -p) x lapw1 -dn (-band -c -p) x lapwso -up -orb (-p) (so that the orbital potential produced by -eece is taken into account) John Appleton schrieb: > Dear Prof. Blaha, > After running "runsp_lapw -i 100 -ec 0.0001 -eece -so -p", I tried to > compute > the DOS using "x lapw2 -c -up/dn -so -p -eece -qtl" but the > case.qtlup/dn is empty. > How do I go about it. Also for a "runsp_lapw -i 100 -ec 0.0001 -orb -so > -p" what > will be the command line to obtain case.qtlup/dn? > Thanks > > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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/ --------------------------------------------------------------------------