[Wien] Okay to combine mBJ, spinorbit, and LDA+U?
spirko at lehigh.edu
Thu Aug 16 21:44:50 CEST 2012
Is it okay to use spinorbit and LDA+U with mBJ?
I would guess it is done like this:
* Check that forces <10 mRy/au with plain LDA or GGA. Reduce via min_lapw.
* Volume optimization (if desired) with plain LDA or GGA to reduce
* Set up LDA+U (Sec 4.5.6) and use -orb flag from now on.
* Need to converge LDA+U???
* Follow mBJ instructions (Sec 4.5.9).
* After mBJ+LDA+U is converged, follow spinorbit instructions (Sec 4.5.5).
* For spinpolarized, check whether atoms became nonequivalent
(affects case.inso, case.inorb,
case.indmc, case.in1c, basically any input file with atom lists or indices)
* touch .fulldiag (necessary because klist can change???)
* Do final run with -so -orb
Jeff Spirko spirko at lehigh.edu WD3V |=>
The study of non-linear physics is like the study of non-elephant biology.
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