Idea proposed #2

[rezabma]

Hi,
Sometimes in the chemical reaction we have a complex path with one or more rotation. The initial linear interpolation is very bad idea for these paths. It is a good idea to grow a path. Instead of considering all images, we consider two images near to the fixed initial and final configurations, after minimizing their total force (which its criteria could be read from fdf file, for example 0.2 eV/A), the neb.lua add two other images near to them, and this approach continued until all requested image number is introduced in the path. This technique is for string method. see the paper:

Title:
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods

Link:
https://aip.scitation.org/doi/abs/10.1063/1.1691018

[rezabma]

String method is also a good method, sometimes better than NEB. See the paper:

Title:
String method for the study of rare events

Link:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.66.052301

and
https://pdfs.semanticscholar.org/d1c8/b7a6b283dbcd253d0017b96d2603eabf9c10.pdf

[rezabma]

other methods have been also proposed for replacing linear interpolation:

https://aip.scitation.org/doi/abs/10.1063/1.4878664

[zerothi]

I have forwarded your requests to @arsalan-akhtar which is interested in flos and NEB methods. :)

[rezabma]

Dear Nick,Unfortunately, due to the US sanction on IRAN, I have inhibited to sign in GitHub. Now, I use ASE-siesta to do NEB calculation. Forces are computed by ASE with calling siesta to do SCF calculations. It has new algorithms. It is free and in python3. Reza . On Thursday, September 26, 2019, 1:56:26 PM GMT+3:30, Nick R. Papior <[email protected]> wrote: I have forwarded your requests to @arsalan-akhtar which is interested in flos and NEB methods. :) — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub, or mute the thread.

[zerothi]

I am sorry to hear this affects you. :(

Good you found another solution. :)