NEB to calculate transition states

Message

gaofeng · #1 Post by **gaofeng** » Wed Mar 21, 2012 8:43 pm

Dear all,
Can anyone suggest an example to show how to use NEB to calculate transition states of a chemical reaction in VASP? Thank you.

kambiz · #2 Post by **kambiz** » Thu Mar 22, 2012 4:46 am

Hi
Are you talking about the INCAR file or what?

You may want to check this:
http://theory.cm.utexas.edu/vtsttools/neb/

Cheers

gaofeng · #3 Post by **gaofeng** » Fri Mar 23, 2012 4:34 pm

Dear Kambiz,
I am talking about an example package which can be used to verify the NEB running in VASP.

Leny · #4 Post by **Leny** » Sun Mar 25, 2012 6:51 pm

Hi,
to run NEB you have to have the output files from the reactant and product reactions, and then you need CONTCAR and OUTCAR files from these calculations plus the other main input files as KPOINS, POTCAR, submit_rett.vasp and INCAR but the INCAR file must be set with parameters for NEB run.
let me know if you have problem running it.

jber · #5 Post by **jber** » Sat May 12, 2012 7:12 pm

You can also run NEB with VASP from ASE: https://listserv.fysik.dtu.dk/pipermail ... 01027.html
Follow the tutorial first: https://wiki.fysik.dtu.dk/ase/tutorials ... usion.html