[Wien] Error in TiC suercell nn calculation

Gavin Abo gsabo at crimson.ua.edu
Fri May 3 07:18:19 CEST 2013


I think the program will recommend a new struct file in a following step 
that you can accept, which will remove the error.

On 5/2/2013 11:09 PM, vishal jain wrote:
> Dear All
>
> I start with TiC structure file and generate TiC super structure using 
> STRUCGEN.
>
> After removing one atom is shows following error in nn calculation
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>   WARNING: Mult not equal. PLEASE CHECK outputnn-file
>   WARNING: ityp not equal. PLEASE CHECK outputnn-file



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