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
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:
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.
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
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