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

Dr. K. Balamurugan kbala at nitt.edu
Tue Sep 25 14:04:47 CEST 2018


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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