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ksyang2013 / aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
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rotation axis with negative value #14

Closed PolyuWeldingSpock closed 4 months ago

PolyuWeldingSpock commented 5 months ago

I want to construct SrTiO3 Σ3 (111)[-110] grain boundary. It seems like aimsgb do not support negative value rotation axis. How to solve this problem? I hope you cangive me some guide.

jic198 commented 5 months ago

Our code supports negative value in rotation axis. But you need to write the python code to that. Instructions can be found here: https://aimsgb-docs.readthedocs.io/en/latest/python/SrTiO3.html In the example, the GB plane should be either one of ['1 1 0', '0 0 -1', '-1 1 0']. So there is no (111) GB plane. Also, I think you don't need the values in rotation axis to be negative, as GB from [-110] would be the same with that from [110].