James Misaka

Interesting @xuan112358 FYI, C dimer which have 1.6 bond length can converge in HSE calculation

@xuan112358 In my calculation, single C atom can be converged by HSE. This is my attachments [C-HSE.tar.gz](https://github.com/user-attachments/files/16863090/C-HSE.tar.gz) but PBE0 seems to have problem. refer to https://github.com/deepmodeling/abacus-develop/issues/5036

In this example above, HSE do not converge to `scf_thr 1e-7`, but will stuck around. However, the EDIFF can reach 1e-7 eV convergence.

I recommend extxyz format to store energy ,atom force, stress, atom velocity and other information, and which can be viewed in ASE and Ovito Introduction to extxyz https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#extxyz Also, if...

@YuLiu98 @kirk0830 @pxlxingliang Any comments ？

@YuLiu98 I think so, so change its format to a usually used format may help. ASE have the capability to deal with extxyz, also I've opened an issue in dpdata...

@qinrui-oss ase can deal with extxyz format originally, but ASE-ABACUS cannot deal with MD_dump file. ASE-ABACUS interface have a very weird way to deal with MD data: > After molecular...

@Liu-RX I consider a extxyz-like trajectory format for store energy, force, virial (and even velocity) is needed in every task of ABACUS calculation. which means the MD_dump file will keep,...

dpdata does contain extxyz interfaces base on ase. but I do consider abacus can have a regular and well-recognized trajectroy output itself

@duousername1 @dyzheng I tried this example for changing mixing_type, smearing_method and nspin, the convergence still cannot be reached. Also, by using `nspin 2`, the magmom will oscillate Is `nspin 1`...