you may try reproducing the NiO results by Novak madsen...use userguide and the instructions together for the selection of patameters in calculation.. it should be possible... On 08-Jan-2016 9:00 pm, "Yongbeom Cho" <jj2...@naver.com> wrote:
> Hi, all > > I have some questions about the orbital dependent potential. > > To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied. > > So I want to set the input file “.inorb” > > I had put the values that are related with orbital into the input file > “.inorb”. > > > > I know that peripheral electrons in Ge are at 4st shall. (n=4) > > So 4s and 4p are considered to be applied. > > > > 1 2 0 1 ; natom nlorb lorb > > 0.xxx 0 ; U J > > > > And now, the energy Ueff is the problem > > I had read the “*Notes about constraint LDA calculations to determine U > by** G. Madsen and P. Novak.”* > > But.. unfortunately I couldn’t understand it. > > How can I easily get the value of U for Ge on orbital dependent potential? > > If any further information is needed, please let me know. Thanks in advance! > > > > > > > > Best regards, > Yongbeom Cho. > > _______________________________________________ > 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 > >
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