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 is an Error: The movement of atom is larger than the length of cell.

Maybe the forces or stress are too large?

Can ABACUS output Energy and Force information EVEN SCF don't converge?

Now, even if it doesn't converge, information should still be output. GitLab also has an issue regarding the ASE interface. Yuyang will take a look at it later.

Memory Leak

Thanks for your advice! I have changed the title to English for convenience. We will try to find the problem recently.

Feature request: local density of states (LDOS) analysis

Chentao will implement it within a month.

Feature request: local density of states (LDOS) analysis

This has been implemented!

Ase-Abacus cannot write initial MAGNETISM correctly.

Thanks for the report, we should find someone to deal with the magnetism.

Output Net Force Vector and Total Drift Magnitude for Calculation Quality Control

Thank you for your thoughtful suggestions, it is indeed very helpful, we will consider how to provide the information.

Some -D options of cmake seem to take little (if not no) effects on the building process of ABACUS

Thanks for the findings, could you provide some improvement advices?

out_chg 2 output init charge density is all 0

Thanks for the report, we will fix this before the release of 3.11 (we have a plan to check all the output files and unify the formats)

Unnecessary overhead for solving eigenvalues in diago_dav_subspace

good catch