James Misaka

@duousername1 My INPUT: ``` INPUT_PARAMETERS calculation scf ntype 6 nspin 2 nbands 400 ecutwfc 200 scf_thr 1e-7 scf_nmax 200 basis_type lcao dft_functional pbe #gamma_only 1 kspacing 0.11 mixing_type broyden #mixing_beta...

Question related: if we wanna train DPA-2 model (by using deepmd-3 newer-beta or official version), which version of DPGEN should we use? DPGEN-1 or DPGEN-2?

Good Job! This will also be part of ABACUS knowledge&case base for ABACUS Agent. I do consider this benchmark is needed. @dyzheng @mohanchen Do you have more idea or implementation...

> Currently we don't have enough developers to do so. I consider that we can open-up an `ABACUS benchmark initiative`. we can set a questionnaire for community users to contribute,...

@AroundPeking 1. What's your environment in building ABACUS? 2. Have you tried toolchain method?

Did Intel compiled ABACUS compiled by `icpx`? In my test, `icpc` compiled abacus will also be unstable （But the problem can also be in toolchain compile method）

> As a side note, I notice that abacus always solves the eigenvalue equation in the basis of all orbitals. I know that many quantum chemistry softwares using gaussian basis...

@WHUweiqingzhou Is this problem totally solved ?