[QE-users] 回复： [SPAM] pw.x k_points problem

[凉言]

I provide them in the attached files.Thanks!




凉言
1158405202 at qq.com



 




------------------ 原始邮件 ------------------
发件人:                                                                                                                        "Paolo Giannozzi"                                                                                    <paolo.giannozzi at uniud.it>;
发送时间: 2024年5月23日(星期四) 凌晨2:00
收件人: "凉言"<1158405202 at qq.com>;"Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;

主题: Re: [QE-users] [SPAM] pw.x k_points problem



Can't be. PLease provide your input and output

Paolo

On 22/05/2024 18:02, 凉言 via users wrote:
> Hello all,
> I have tried to calculate the 'scf' of a supercell with qe-7.0, while i 
> find the 'total energy' and the 'force' are different between 'k_points 
> gamma' and 'k_points {automatic} 1 1 1 0 0 0' , all the other parameters 
> are consistent. I wonder why there is a large error between them.
> Best wishes!
> ------------------------------------------------------------------------
> 	

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE 
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