[Wien] Strucutre Optimization with SO and GGA+U

Laurence Marks L-marks at northwestern.edu
Thu Dec 19 20:54:56 CET 2013

You cannot do force optimization with SO, it does not work (Pulay
corrections not implemented).

On Thu, Dec 19, 2013 at 1:08 PM, Jifeng Sun <sun at magnet.fsu.edu> wrote:
> Dear All,
> I was working on a heavy material BaPm2O4. I am wondering about the standard procedure in
> doing structure optimization (both internal and external) with SO and U. I've been trying
> to look up some info. on the forum but still don't quite get it. Do I need to use init_so
> before doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks!
> Best,
> Jifeng
> --
> Jifeng Sun
> Graduate Research Assistant
> National High Magnetic Field Laboratory
> Condensed Matter Science
> Chemical & Biomedical Engineering
> FAMU-FSU College of Engineering
> Florida State University
> sun at magnet.fsu.edu
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

More information about the Wien mailing list