Different optimization result from vasp

Open zc994646659 opened this issue 9 months ago • 3 comments

Describe the bug

When using nearly identical optimization parameters in both VASP and ABACUS, the final optimized structures show a discrepancy. While VASP produces a square lattice in two dimensions (a=b), ABACUS results in a rectangular lattice (a≠b) for the same system. So how to understand it or deal with it?

abacus.zip

vasp.zip

Mar 23 '25 10:03 zc994646659

Thanks for the issue, we will see what happened

Mar 31 '25 01:03 mohanchen

I notice the LATTICE_VECTORS in POSCAR and STRU are different. Are these files used as input or generated as output?

Apr 01 '25 06:04 ieiue

@zc994646659 Do you have further comments?

Apr 08 '25 01:04 mohanchen