Shifted position on NEB |
- Date: 2023/08/02 09:23
- Name: Ella
<amalialia50@gmail.com>
- Dear OpenMX Contributors,
I am currently calculating two dimensional materials and I have a problem in NEB. I fix both my precursor and product during NEB calculation by MD.Fixed.XYZ but I realize that the atoms keep shifted. I wonder what is the cause and I wish you could help me regarding this. Moreover, I wish you could provide me additional information about the definition of the distance of image in Nudge Elastic Band calculation.
Thank you very much for your kind support.
Regards,
Ella
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