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Geometry Optimization with External Electric Field
Date: 2020/08/25 17:18
Name: Dihan

Hello everyone

I am currently new to openMX and DFT calculations. I want to do geometry optimization under influence of the external electric field. When the force converged, I found out my structure symmetry didn't change much but I notice the atomic position a little bit translated respect to the unit cell. I used RF method for optimization with fixed unit cell length. Until now I don't know if my calculation is correct. what I want to ask is

1. From this case do I really need to optimize the unit cell too?
2. If yes, is there any recommendation geometry optimization method should I use ?

Thanks

Regards
Doa
e
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