[Wien] Req. info. about case.inso for BiFeO3

[Peter Blaha]

Bi does not have semicore p states.
So usage of p1/2 LOs is not necessary.

On 9/25/18 2:04 PM, Dr. K. Balamurugan wrote:
> Dear Wien2k developers/users,
> 
> I am performing LSDA+U+SO calculation for a system related to BiFeO3. I 
> could go up to LSDA+U and get my SCF converged both for cc and ec. Now, 
> to add Spin-Orbit coupling, I get doubts about setting up the case.inso 
> file: for which elements I shall add p1/2 LO? What value I shall choose 
> to give for Eparam (or El)? etc...
> 
> I am not able gain enough knowledge from the Wien2k user guide. Is there 
> any other knowledge resources on that matter?
> 
> If anyone had already performed such SO calculation for BiFeO3, please 
> share the case.inso file and suggest me any material to refer for 
> selecting energy values etc.
> 
> Thanks.
> 
> With regards
> K. Balamurugan,
> NIT Trichy, India.
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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