James Misaka
James Misaka
@smkMain Check if you're using same MPI number and OpenMP number in parallel computation for SCF and NSCF
@github-xuxue Are you install your abacus by CONDA but not PIP ?
@mohanchen I consider that we should re-think the maintaining way of ase-abacus interfaces since gitlab.com is becoming much unstable.
@19hello Do you have and idea ?
@Jiewang11 Is `fixed_axes` parameter statisfies your need ?
@18792462829 Can you provide your INPUT, STRU and KPT files for repeat? ABACUS 3.10.0 would not give wrong results if your INPUT is all right.
Hi @1Keria Thanks for your issue ! For now, ABACUS toolchain have fully support only for CUDA-based installation, while HIP-based (like DCU) installation is not fully supported. For DCU compilation,...
@mohanchen I'd like to raise three questions about this tutorial 1. Dose GPU-LCAO calculation really NOT supported by DCU ABACUS ? In this tutorial: > > 目前 GPU/DCU 版本的 ABACUS...
@kirk0830 is PMF one of the most common way for C-MD ?
Schemes for NEB can be referred: (notes: NEB here includes CI-NEB) - ASE: https://wiki.fysik.dtu.dk/ase/ase/neb.html#ase.mep.neb.NEB (Also, AutoNEB is recommended) - VTST: http://theory.cm.utexas.edu/vtsttools/neb.html NEB is easy to implement, although some effort is...