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

There are many negative values in the results of partial charge density for ABACUS

Thanks for pointing this out, we will try to fix it soon.

R2SCAN convergence problem

It seems related to charge mixing or smearing, it is not a diagonalization problem.

R2SCAN convergence problem

Convergence issues always exist in many examples, so let's change the issue to discussion panel.

Can't `get_s` be used simultaneously with `out_mat_l`?

That's correct.

using DFT+U during TDDFT

We will implement and check DFT+U first, and then we will implement this function. Thanks for your patience!

Bug: Make Build Fails for PW-only Configuration Due to LCAO Dependencies

Thanks! It is strange that we don't compile this version in the CICD.

Open-Source DFT Software ABACUS Version 3.11 to Launch Soon – Developers Wanted to Co-Build Interface Ecosystem

> > Multiwin > > Maybe that's a typo—could it be Multiwfn instead? fixed

Symmetry for magnetic calculation

Thanks. @dyzheng @WHUweiqingzhou any thoughts?

XC energy is not zero when dft_functional=hf and nspin=2

Who have the ability to solve it? @maki49

SCF iterations do not stop after achieving thresholds

Thanks for pointing out! I will take a look at the problem.