[Wien] Strucutre Optimization with SO and GGA+U

[Jifeng Sun]

Dear Prof. Marks,

Thank you for your reply! That means it is impossible to get reasonable results from 
WIEN2K if I really want to do structure optimization (atomic positions) for heavy 
materials. Is that right? 
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 

----- Original Message -----
From: "Laurence Marks" <L-marks at northwestern.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, December 19, 2013 2:54:56 PM
Subject: Re: [Wien] Strucutre Optimization with SO and GGA+U

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
>
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-- 
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
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