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NEB convergence
Date: 2022/11/25 15:10
Name: Mehdi Vejdanihemmat   <>

Dear developers,

I have a problem with the NEB convergence. My NEB process is not converged. I doubled the number of images, but the problem still remains. I read some related forum chats but I didn't find a solution. I want to know what is the proper settings of NEB to make the process converged? e.g. increasing "MD.NEB.Spring.Const" or decreasing that. My current NEB settings is as follows:

MD.Type                    NEB
MD.NEB.Number.Images        8            # default=10
MD.NEB.Spring.Const        0.1          # default=0.1(hartee/borh^2)
MD.Opt.DIIS.History          4          # default=7
MD.Opt.StartDIIS            10          # default=5
MD.maxIter                  500          # default=1
MD.Opt.criterion        1.0e-3          # default=1.0e-4 (Hartree/Bohr)
MD.NEB.Parallel.Number      1

thank you in advance.

Best regards,
Mehdi Vejdanihemmat
Page: [1]

Re: NEB convergence ( No.1 )
Date: 2022/12/01 18:17
Name: T. Ozaki


If two terminal structures are far from each other in the structural configuration space, the images generated in between
the two terminals may have structually unacceptable structures such as too short bond length. For such a case, you need to divide
the pathway into several pathways and perform the NEB calculations one by one for each pathway. 

I hope that you can find a proper way for your problem.


Re: NEB convergence ( No.2 )
Date: 2022/12/01 23:15
Name: Mehdi Vejdanihemmat  <>

Dear prof. Ozaki,

Thank you for your reply. I did the NEB for a shorter pathway then it was converged. Thank you so much again.

Best wishes,
Mehdi Vejdanihemmat

Page: [1]

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