my NEB calculation is not converging
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my NEB calculation is not converging
i want to calculate the barrier of H2O dissociation on metals.
but calculation became divergence
here is my settings.
IDIPOL = 3
IMAGES = 3
SPRING = -5
LCLIMB = .TRUE.
ENCUT = 400
PREC = Normal
EDIFF = 2E-04
IBRION = 3
POTIM = 0.01
ISIF = 2
EDIFFG = -.03
please, check my settings
thank you
<span class='smallblacktext'>[ Edited ]</span>
but calculation became divergence
here is my settings.
IDIPOL = 3
IMAGES = 3
SPRING = -5
LCLIMB = .TRUE.
ENCUT = 400
PREC = Normal
EDIFF = 2E-04
IBRION = 3
POTIM = 0.01
ISIF = 2
EDIFFG = -.03
please, check my settings
thank you
<span class='smallblacktext'>[ Edited ]</span>
Last edited by jhk0522 on Sat May 18, 2013 3:43 pm, edited 1 time in total.
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: my NEB calculation is not converging
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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