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

[Dr. K. Balamurugan]

Thanks to Prof. Peter Blaha and Prof. Gavin Abo.

I have tried both your suggestions; besides expecting them to work for  
me, I faced another problem. After setting up the case.inso file, a  
run of "xsymmetso" showed the following:
================================================================
  gamma not equal 90
  gamma not equal 90
ERROR: negative position in rstruc. Please report
================================================================

I tried to understand what it is and how to get out of these by  
exploring old email conversations; but, I found nearly no perfect  
help. Please, someone clarify me about this warning/error message.

Thanks

With regards
K. Balamurugan
NIT Trichirappalli.



Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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