Jifeng, remember that the energy associated With spin-orbit, except perhaps for the actinides, is small Compared with other energies in the problem, so you can probably Get "reasonable" results by simply doing the optimization without spin-orbit, and then include Spin-orbit when you want the electronic structure .BTW< what is the "PM" in BaPmO4? Best, David
On 12/19/13 3:52 PM, "Jifeng Sun" <s...@magnet.fsu.edu> wrote: >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 >s...@magnet.fsu.edu > >----- Original Message ----- >From: "Laurence Marks" <l-ma...@northwestern.edu> >To: "A Mailing list for WIEN2k users" <wien@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 <s...@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 >> s...@magnet.fsu.edu >> >> _______________________________________________ >> Wien mailing list >> Wien@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 >_______________________________________________ >Wien mailing list >Wien@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 > >_______________________________________________ >Wien mailing list >Wien@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 _______________________________________________ Wien mailing list Wien@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
