Follow the suggestions during init_lapw. Most likely, already nn tells you this and writes a new struct file which you should accept.
On 03/08/2013 08:26 AM, Mamta Chauhan wrote: > Dear users, > > I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I > have selected F tye lattice for it and replaced two atom of Ti by Zr. > and getting warning > > ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 > WARNING: MULT not equal. The new multiplicity is different from the old one > > ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 6 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 2 OLD and NEW ATOM KIND: 2 1 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 2 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 3 OLD and NEW ATOM KIND: 3 2 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 4 OLD and NEW MULTIPLICITY: 1 6 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 4 OLD and NEW ATOM KIND: 4 2 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 5 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 5 OLD and NEW ATOM KIND: 5 2 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 6 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 6 OLD and NEW ATOM KIND: 6 2 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 7 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 7 OLD and NEW ATOM KIND: 7 2 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 8 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 8 OLD and NEW ATOM KIND: 8 2 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 9 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 9 OLD and NEW ATOM KIND: 9 3 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 10 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 10 OLD and NEW ATOM KIND: 10 3 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 11 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 11 OLD and NEW ATOM KIND: 11 4 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 12 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 12 OLD and NEW ATOM KIND: 12 4 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 13 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 13 OLD and NEW ATOM KIND: 13 4 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 14 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 14 OLD and NEW ATOM KIND: 14 4 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 15 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 15 OLD and NEW ATOM KIND: 15 4 > WARNING: ITYP not equal. The new type is different from the old one > > ATOM KIND: 16 OLD and NEW MULTIPLICITY: 1 0 > WARNING: MULT not equal. The new multiplicity is different from the old one > ATOM INDEX: 16 OLD and NEW ATOM KIND: 16 4 > WARNING: ITYP not equal. The new type is different from the old one > > Please suggest the solution. > > Regards, > mamta > > On 3/8/13, Mamta Chauhan <mamta.chauhan71 at gmail.com> wrote: >> >> > _______________________________________________ > 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/ --------------------------------------------------------------------------