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.”<span lang="EN-US" style="font-family: "Times New Roman",serif"> 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 [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
