[Wien] A few basic questions about LAPWSO

Shu Miao shu at caltech.edu
Tue Sep 12 18:46:45 CEST 2006


Dear Wien users
I want to include spin-orbit interaction in my calcualtion of LiFePO4
without spin polarization. The non-SO scf converged well. For the SO scf,
I have a few quick questions.
1. How to specify the llmax in case.inso? Does it have a good estimation
from non-SO files or just taken based on your experience?
2. If no magnetic field, shoud I set the direction of magnetization to 000
or just leave it alone?
3. How to choose the e-parameter in case.inso? I tried to set it as the
average of the E-bottom and E-top shown in the case.scf1 with same l. But
always have ghostband.

Thanks

Shu Miao


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