Hello,
Can a NEB calculation be used to compute a lot of geometry optimisations at once, and
save time? Assuming the cells and calculations are very similar, apart from their poscar files,
can I submit a few images with a very high spring value (e.g. 1000) and thus avoid doing
them sequentially?
Are there any dangers in that?
Cheers
Saving time with NEB
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Tyx
Saving time with NEB
Last edited by Tyx on Thu Aug 17, 2006 1:22 pm, edited 1 time in total.
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graeme
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Saving time with NEB
This is still dangerous because the images do not relax along to the band.
The force projections ensure that the springs act only along the band and do not compete with the real forces perpendicular to the band. Even with a very low spring force, the images will try to become equally spaced.
A script, which automatically submits many jobs, would be a better solution.
The force projections ensure that the springs act only along the band and do not compete with the real forces perpendicular to the band. Even with a very low spring force, the images will try to become equally spaced.
A script, which automatically submits many jobs, would be a better solution.
Last edited by graeme on Thu Aug 17, 2006 2:14 pm, edited 1 time in total.