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Atom out of cell during geometry optimization
Date: 2020/10/30 13:07
Name: Han

Hi

I'm currently use openMX for geometry optimization under external electric field. The method being used is the RF method. I found out some atom in my final structure move out from unit cell, and resulting inconsistency for my band structure calculation. Is there anyway to avoiding it ? is it because i used too large electric field ?

Regards,
Han
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Re: Atom out of cell during geometry optimization ( No.1 )
Date: 2020/11/02 13:49
Name: T. Ozaki

Hi,

Even if atoms move out from the unit cell, this should not cause a problem in
calculating the band structure, since we have a periodic boundary condition.

Could you explain the problem you had in more detail?

Regards,

TO
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