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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