[Wien] supercell warning
Mamta Chauhan
mamta.chauhan71 at gmail.com
Fri Mar 8 08:26:20 CET 2013
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:
>
>
More information about the Wien
mailing list