Dear VASP users,
I am trying to use VASP to get energy barrier for some chemical reaction.
Especially, I want to apply the dimer method on VASP. Can somebody explain how to do this calculation? Now I just got relaxed initial sate of slab which was calculated using ASE. I am a beginner, please somebody explain it step by step? Or, can give some examples for this calculation?
vasp in ase / dimer method??
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bbaek
vasp in ase / dimer method??
Last edited by bbaek on Fri Mar 09, 2012 11:45 pm, edited 1 time in total.
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kambiz
- Full Member
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- Joined: Tue Oct 12, 2010 11:10 pm
vasp in ase / dimer method??
Here the dimer calculations are explained:
http://theory.cm.utexas.edu/vtsttools/dimer/
You may wanna try that.
http://theory.cm.utexas.edu/vtsttools/dimer/
You may wanna try that.
Last edited by kambiz on Thu Mar 15, 2012 5:31 pm, edited 1 time in total.