Dear all,
I would appreciate you if you can tell me how to use the nudged elestic band method for transition state research. How to prepare the input file for the work?
Best Regards, rzhuang
about nudged elastic band method?
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rzhuang
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about nudged elastic band method?
Last edited by rzhuang on Thu Sep 25, 2008 3:02 am, edited 1 time in total.
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admin
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about nudged elastic band method?
please have a look in the online manual, the use of the NEB method is described on page http://cms.mpi.univie.ac.at/vasp/vasp/node150.html
please note that
--) you of course have to use a parallel executable
--) the atomic positions of all atoms in POSCAR should be interpolated between the initial and the final state
--) it is usually most efficient to use ca 4-6 images
please note that
--) you of course have to use a parallel executable
--) the atomic positions of all atoms in POSCAR should be interpolated between the initial and the final state
--) it is usually most efficient to use ca 4-6 images
Last edited by admin on Thu Sep 25, 2008 9:51 am, edited 1 time in total.
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rzhuang
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- Posts: 4
- Joined: Thu Jan 11, 2007 9:53 am
about nudged elastic band method?
Dear admin,
Thank you very much !
Kind regards, rzhuang
Thank you very much !
Kind regards, rzhuang
Last edited by rzhuang on Fri Sep 26, 2008 2:10 am, edited 1 time in total.