[Wien] supercell warning

[Peter Blaha]

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/
--------------------------------------------------------------------------