QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mksattur1 on July 23, 2020, 18:44

Title: Freezing atoms during NEB images creation
Post by: mksattur1 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

Title: Re: Freezing atoms during NEB images creation
Post by: Julian Schneider on August 7, 2020, 13:21

Hi,

The NEB Builder plugin requires atoms to have the exact same position before constraints can be applied, so this would probably not help in your case.

I think the most straightforward way to fix your problem would be to manually (e.g. in  Coordinate Tools > Coordinate List plugin, see attached image) change the problematic atom positions so that they match in the first and last image.