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?
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Atom out of cell during geometry optimization
Re: Atom out of cell during geometry optimization