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

Different optimization result from vasp

Thanks for the issue, we will see what happened

Different optimization result from vasp

@zc994646659 Do you have further comments?

Large memory required for NSCF calculations

OK, we will try to help you asap.

Large memory required for NSCF calculations

Could you upload at least your INPUT file? @iduygnay

RT-TDDFT restart error

It's not a good idea to print out the wave functions at each TDDFT step, the files will be too large.

the time used for the local potential during the relaxation calculation is 2.5 times that of the SCF calculation for HSE function.

Could you upload your files? Thanks!

A bug was encountered while calculating magnetic calculations

Thanks for your effort! @lanshuyue

A bug was encountered while calculating magnetic calculations

> [@lanshuyue](https://github.com/lanshuyue) The newest version https://github.com/deepmodeling/abacus-develop/releases/tag/LTSv3.10.0 fixed this bug. The fixed PR is: https://github.com/deepmodeling/abacus-develop/pull/6024

A bug was encountered while calculating magnetic calculations

I will close this PR, reopen it if needed.

Enable Loading and Processing of External Density Matrices in CSR Format

Sounds an interesting idea! We will consider it in the near future.