[Wien] supercell warning

[Stefaan Cottenier]

> 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

You probably forgot to do the steps

x sgroup
cp case.struct_sgroup case.struct

after the replacement?

Stefaan





> 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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