[Wien] Okay to combine mBJ, spinorbit, and LDA+U?

Jeff Spirko 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
absolute pressure.
 * 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

Best regards,
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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