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
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--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
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