Hello,
I try to calculate diffusion barrier using nudged elastic band in vasp. I can not understand the meaning of eq (6.9) (page 87) in vasp manual. The sum of all positions should be same for all images according to the manual. Suppose I have only atom in the initial and final position with coordinates of (0 0 0) and (0 0 0.3). Then the coordinates of image are (0 0 0.1) and (0 0 0.2) using linear interplation if four images are considered. Obviously the sum of all positions or center of mass are different for four images. Could anyone explain this point for me?
Thank you.
zhu
center of mass in nudged elastic band
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Re: center of mass in nudged elastic band
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