Mohan Chen

icon indicating a website link http://www2.coe.pku.edu.cn/subpaget.asp?id=660 icon indicating an email [email protected]

icon company Peking University icon location Beijing icon location I am a tenured associate professor at Peking University, Beijing, P. R. China

Results 110 comments of Mohan Chen

the output occupation of ks state is wrong?

Seems that we have a solution in #5477

HSE can not converge

Great! I will close this issue.

spin contamination

Thanks for the report! We will see what we can do about it.

spin contamination

It seems that the website you provided did not work, could you please double check?

Test required for new labels in DeePKS.

That's an excellent idea!

Docs: there are some information mismatch between the LTS version functionalities and online documents

For most keywords, we have documents for both LTS and develop versions. If users found discrepancies, please ask users to point out which keyword has caused confusion. Otherwise, thers is...

Docs: there are some information mismatch between the LTS version functionalities and online documents

@dyzheng

Docs: there are some information mismatch between the LTS version functionalities and online documents

Excellent!

Add the valence electron configurations in the screen output

Good suggestion, we will try to implement it.

Add the valence electron configurations in the screen output

Because the electronic configuration may vary from different PP files, it is challenging to implement this feature. We will consider that in future.