[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:
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