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

[夏宇阳]

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.blaha at tuwien.ac.at>
收件人: "wien" <wien at 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" <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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at
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