I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters).
Oleg > On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > run_lapw > > 发自我的手机 _______________________________________________ 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
