PBE has no problem. The version is 23.2. The compiler are gfortran and OpenBLAS
----- 原始邮件 ----- 发件人: "Peter Blaha" <peter.bl...@tuwien.ac.at> 收件人: "wien" <wien@zeus.theochem.tuwien.ac.at> 发送时间: 星期二, 2024年 4 月 23日 下午 6:11:26 主题: Re: [Wien] error in exercise 6(MgO surface slab) Try PBE instead of LDA. Which version are you using ? Which compiler ? My present version runs fine with LDA and I cannot remember that there were problems related to LDA. Peter Blaha Am 23.04.2024 um 11:35 schrieb 夏宇阳: > It doesnt work with Si. > Same error came out. > > ----- 原始邮件 ----- > 发件人: "Rubel, Oleg" <rub...@mcmaster.ca> > 收件人: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 > 主题: Re: [Wien] error in exercise 6(MgO surface slab) > > 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 > _______________________________________________ > 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 _______________________________________________ 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