Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st
I cannot reproduce this.
Starting with a case.inst which is nonmagnetic for all atoms except for
the AFM Yb, it converges (of course very slowly with the 4f electrons in
standard PBE), but in WIEN2k_21 it is stable.
In any case, is this the experimentally observed AFM structure ???
Am
In your "NaYbO2 (2).struct" file, I see:
ATOM -2: X=0.3000 Y=0.3000 Z=0.3000
ATOM -15: X=0.7000 Y=0.7000 Z=0.7000
Are those supposed to be 1/3 and 2/3, respectively? If so, maybe it
could lead to ghostbands like that seen the post at:
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