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

[Dr. K. Balamurugan]

My sincere thanks for further helps.

After I changed "H" for "P", the following did NOT appear:

================================================================
gamma not equal 90
gamma not equal 90
ERROR: negative position in rstruc. Please report
================================================================

Now, the calculation goes well.

Thanks.

With kind regards
K. Balamurugan,
NIT Tiruchirappalli


Quoting Gavin Abo <gsabo at crimson.ua.edu>:

> "ERROR: negative position in rstruc" is typically because there is  
> something wrong with case.struct file [1].
>
> It commonly happens with hexagonal lattices [2,3].  The cause is  
> typically a precision or rounding issue [4,5].
>
> "x patchsymm" can sometimes be used to fix the problem [6].
>
> In WIEN2k 18.2, low tolerance values (tol=1.e-4) are used for  
> symmetry/symmetso.  It may be that you have a unique structure that  
> leads to problems (it may be that it can be resolved with a higher  
> tol=1.e-3) [7].
>
> It is likely that nobody can help further unless you provide the  
> case.struct file.
>
> [1]  
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09907.html
> [2]  
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06519.html
> [3]  
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07362.html
> [4]  
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16621.html
> [5]  
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07074.html
> [6]  
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07063.html
> [7]  
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17446.html
>
>
> On 9/28/2018 12:33 AM, Dr. K. Balamurugan wrote:
>> 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.
>
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