[Wien] Supercell calculation

[Stefaan Cottenier]

Probably nn has suggested you an alternative case.struct? Accept that 
one, and try again. Or even better: after having inserted the impurity, 
run sgroup (x sgroup) and if there are no errors accept the proposed 
case.struct_sgroup.

In case you keep having errors: did you adapt the multiplicity (MULT) 
and the number of inequivalent atoms (header of case.struct)?

Stefaan


On 9/07/2011 20:20, puday at iitk.ac.in wrote:
> Dear Prof Blaha and Wien2k users
>
> I want to put an impurity atom to a body centred tetragonal unit cell(I4/mmm)
> So first I make the supercell 2X2X2 and then in the structure file I
> replace a particular atom by another atom. in init_lapw calculation after
> putting nn=2 it shows
>
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>
>
> Is their any other way to do the calculation in case doping with other
> impurity atom?
>
> Regards,
> Uday Bhanu Paramanik
> Dept.of Physics
> IIT Kanpur
> India
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