non-magnetic=keep does not correctly remove UCF file exchange interaction

[Sungyoung Ahn]

Dear vampire developers,

During test on γ-IrMn3 (disordered IrMn3), I've noticed unexpected behavior in the code

and would appreciate your help in resolving the issue.

ToolChain

RHEL8, Intel OneAPI2023.0
VAMPIRE 7.0.0 (develop branch, githash 5a859afd4f9a251fcd5bf768c829ffbaf4ec6c52)

γ-IrMn3 field cooling simulation from

Input1: vampire internal tag system generation.

Input2: UCF system genration. UCF contains all 1NN and 2NN interactions.

not equivalent

(*input1 well reproduces γ-IrMn3)

Trun-off Néel anisotropy and Ir atom alloy-fraction=0.25

Input3: vampire internal tag system generation.

Input4: UCF system genration.

not equivalent

→ Mismatch is not attributed to Neel anisotropy tag

Trun-off Néel anisotropy and Ir atom alloy-fraction=0 

Input5: vampire internal tag system generation.

Input6: UCF system genration.

equivalent

→ Mismatch is not attributed to UCF exchange input.

Trun-off Néel anisotropy and Ir atom alloy-fraction=0.25 

non-magnetic = remove

Input7: vampire internal tag system generation.

Input8: UCF system genration.

equivalent

Trun-off Néel anisotropy and Ir atom alloy-fraction=0.50

non-magnetic = keep

Input7: vampire internal tag system generation.

Input8: UCF system genration.

significant mismatch found (see magentization length vs. temperature)

Since input8 with non-magnetic = remove becomes input7 results, the results indicate exchange interations for (non-magnetic atom)-(magnetic atom) are not removed. Therefore I conclude this behavior as a code bug. Please review this post.

I attached input for 7 and 8. 1~6 are readily created with this input.

Sincerely,

Sungyoung Ahn

Department of Materials Science and Engineering

Gwangju Institute of Science and Technology (GIST)

[Sungyoung Ahn]

==============================================

Trun-off Néel anisotropy and Ir atom alloy-fraction=0.50

non-magnetic = keep

Input7: vampire internal tag system generation.

Input8: UCF system genration.

==============================================

→

==============================================

Trun-off Néel anisotropy and Ir atom alloy-fraction=0.50

non-magnetic = keep

Input9: vampire internal tag system generation.

Input10: UCF system genration.

=============================================

Sorry for typo error.

image and attached files are final two cases (input 9 and 10)

2025년 5월 8일 목요일 오전 1시 35분 47초 UTC+9에 Sungyoung Ahn님이 작성: