No problem. Results should be fine. Am 04.05.2012 02:51, schrieb Yundi Quan: > Dear Sir/Madam, > I'm using WIEN2k_11. My material has 3d electrons. So I used APW+lo > for valence electrons. I got a warning message at the first iteration. > As I understand it, I need to change energy parameters in the case.in1 > so as to avoid ghost band. However, the error message only appears in > the first iteration. In the subsequent iterations, it never appears > again. Is it fine to assume that the ghost band went away? > > :WARN : QTL-B value eq. 2.98 in Band of energy 0.67735 ATOM= 2 L= 2 > :WARN : You should change the E-parameter for this atom and L-value in > case.in1 (or try the -in1new switch) > :ENE : *WARNING** TOTAL ENERGY IN Ry = -109280.95603169 > _______________________________________________ > 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/ --------------------------------------------------------------------------