I want to calculate activation barrier energy for C-H bond breaking. For example one proton (H) is transferring from cyclic molecule like C6H6 to host matrix oxygen making O-H bond.
I am doing NEB calculation reactant is without H breaking and product is H breaking and going to host matrix surface. In between I am creating images by varying O-H bond length. But activation barrier is coming out very high like 8 eV etc. and it is not converging.
I am using VASP code for NEB.
Thank You All
Shilendra
Hi Shilendra,
I am sure you know but let me recap this procedure again.
1) Get your reactant and product structures optimized.
2) Look at those structures if they make sense or if they look like your ideal reactant and product.
3) Rename your reactant and product structures as POSCAR-IS and POSCAR-FS, respectively (or any other name as long as your are comfortable to distinguish)
4) Call for nebmake.pl with structures and no. of images. e.g.
nebmake.pl POSCAR-IS POSCAR-FS 5
here 5 is no. of images.
5) This will create you seven folders starting from 00 to 07.
6) Get your INCAR, POTCAR, KPOINTS, job-script, and any other necessary file and submit.
7) After getting your transition state from NEB, refine that structure from DIMER method. Many times, transition state from NEB is not actual TS and give you a fuzzy result. So I recommend refining your TS using DIMER method.
9) Once you are done, you'll be able to see the differences.
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