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Messages - mksattur1

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General Questions and Answers / Freezing atoms during NEB images creation
« on: July 23, 2020, 18:44 »
Dear all,

I have a bulk, and with the initial and final configuration the atoms on the boundary of the cell moves.
This hinders the creation of set of images for NEB.

How to fix this issue.

1) Will fixing these atoms during creation is a good idea.
If so, how should i do that. Any pointers.

2) Any other suggestions/tricks that i am not aware of .

Please help me.
MK


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