my NEB calculation is not converging

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jhk0522
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Posts: 1
Joined: Sun Feb 24, 2013 5:33 pm

my NEB calculation is not converging

#1 Post by jhk0522 » Sat May 18, 2013 3:43 pm

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>
Last edited by jhk0522 on Sat May 18, 2013 3:43 pm, edited 1 time in total.

support_vasp
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Joined: Mon Nov 18, 2019 11:00 am

Re: my NEB calculation is not converging

#2 Post by support_vasp » Thu Sep 12, 2024 8:37 am

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.

Best wishes,

VASP


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