[Wien] Supercell calculation

[puday at iitk.ac.in]

Thanks a lot for replying.

If I accept the new case.struct_sgroup the new space group will be
different than the original structure. Will that give the correct answer?

Regards,
Uday Bhanu Paramanik
Dept.of Physics
IIT Kanpur
India

> 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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