AMSET deform read error for structures with different space groups

AMSET
1

Dear AMSET Development Team,

I am using AMSET for deformation-potential calculations. I generated the deformed structures using:

amset deform create

Some of the deformed structures have a different space group, as detected by VASP. During post-processing with:

amset deform read undeformed def-{01..10}

I get the following error:

ValueError: Expected 126 points but found 84

All calculations use the same 6 × 7 × 3 Monkhorst-Pack k-point mesh (126 total k-points). However, due to the different symmetries, VASP reports different numbers of irreducible k-points (36 for most structures and 63 for some deformed structures).

Could you please advise how this should be handled in AMSET?

I have uploaded the calculated files here:
https://drive.google.com/file/d/1qy3EVPWix7yysrANX49LysNTnDGsoj-4/view?usp=drive_link

Thank you for your help.

Best regards,
Dr. Prakash

2

The mismatch is VASP reducing each deformed cell by its own symmetry, so the meshes don’t line up (36 vs 63 irreducible points). AMSET’s own messages point to regenerating the deformations without symmetry (amset deform create --symprec N), running all of them and the undeformed one with ISYM = -1 so every calculation has the full 126-point mesh, then reading with --symprec N.

Let me know if that helps.