[QE-users] vc-relax-Atomic wfc used for LDA+U Projector are NOT orthogonalized

[李孝红]

Thank you very much for your reply！

The version I am using is 6.7. If I switch to version 7.0 or newer, my LDA pseudopotentials will no longer be compatible.

As you mentioned, it shouldn’t occur, but it actually did. I’ve tried modifying many parameters, but none of them resolved the issue.

Therefore, I’d like to seek help on the forum to see if there’s a solution.

Thank you again for your reply!


Xiaohong Li
Innovation Academy for Precision Measurement Science and Technology, 
Chinese Academy of Sciences, 
Wuhan, China


> -----原始邮件-----
> 发件人: "Paolo Giannozzi" <paolo.giannozzi at uniud.it>
> 发送时间: 2024-12-30 18:17:03 (星期一)
> 收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
> 抄送: 李孝红 <lixiaohong at apm.ac.cn>
> 主题: Re: [QE-users] vc-relax-Atomic wfc used for LDA+U Projector are NOT orthogonalized
> 
> On 30/12/2024 08:57, 李孝红 wrote:
> 
> > “Atomic wfc used for LDA+U Projector are NOT orthogonalized”
> >  
> > When the pressure is less than or equal to 10 GPa, this error does not 
> > occur.
> 
> it is not an error. The message above reports a piece of useful information
> 
> > However, when the pressure is increased to 15 or 20 GPa, an error 
> is reported.
> 
> this is not possible. The choice of orthogonalized vs not orthogonalized 
> atomic orbitals for DFT+U is an input option. It does not change with 
> pressure.
> 
> Your input is for an older version of QE, by the way. I am not sure 
> orthogonalized atomic orbitals for DFT+U are implemented in the QE 
> version you are using.
> 
> Paolo
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
</lixiaohong at apm.ac.cn></users at lists.quantum-espresso.org></paolo.giannozzi at uniud.it>