[Wien] error in exercise 6(MgO surface slab)

[夏宇阳]

It doesnt work with Si.
Same error came out.

----- 原始邮件 -----
发件人: "Rubel, Oleg" <rubelo at mcmaster.ca>
收件人: "A Mailing list for WIEN2k users" <wien at 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, harriron at sjtu.edu.cn wrote:
> 
> Caution: External email.
> 
> run_lapw
> 
> 发自我的手机

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