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BEXT & external magnetic fields

Posted: Mon Aug 12, 2024 7:48 pm
by ciesiepn
A catalyst has been found to perform better in the presence of an external magnetic field. We're trying observe the difference in the energy profile with and without the inclusion of this field.

I've seen little about external magnetic fields in VASP, but have found the BEXT parameter. BEXT seems too good to be true though. Would we be able to just apply the external magnetic field from experiments to a spin polarized VASP simulation with BEXT set to the field strength? Are we missing assumptions that could limit our conclusions?

Re: BEXT & external magnetic fields

Posted: Wed Aug 14, 2024 8:22 am
by ferenc_karsai
I've just tried it on a collinear spin-polarized system and it seems to do exactly what is written on the wiki page:
https://www.vasp.at/wiki/index.php/BEXT

So please give it a try.