Why do you want to use LDA+U for LiCoO2? It’s trivalent nonmagnetic Co, GGA is physically more justified then DFT+U.
Sent from a mobile device - please excuse typos. > On Sep 27, 2023, at 03:11, Murat Aycibin <ayci...@gmail.com> wrote: > > > Hi > I am trying to perform LiCoO2 calculation using hubbard methods. when ı wanna > do SCF run ı am using runsp_lapw -orb or runsp_c_lapw -orb and ı am getting > error. and error says scf1up. no such file... what should ı do? > > -- > Yrd Doc Dr. Murat Aycibin > Van Yuzuncu Yil Universitesi > Fizik Bolumu > _______________________________________________ > 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
