Re: [Wien] Hubbard calculation
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 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
Re: [Wien] Hubbard calculation
Did you initialize with the "-sp" (spin-polarized) option ? Did you run properly init_orb -orb ? What is in the error files ? Am 27.09.2023 um 09:10 schrieb Murat Aycibin: 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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
