Vasp Metadynamics Simulation

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vj181
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Vasp Metadynamics Simulation

#1 Post by vj181 » Thu Aug 30, 2018 6:17 pm

I am performing first time Metadynamic calculations in vasp. Can someone tell me how to give initial (reactant) and final (product) geometry coordinates in POSCAR file, in order to find TS?

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Re: Vasp Metadynamics Simulation

#2 Post by admin » Fri Aug 31, 2018 10:02 am

-- the initial and final states have to be determined by relaxing their geometries
to the (local) minima of these structures in the usual way (IBRION).
The TS can be found by using the Improved Dimer Method, as described (for the example of
the Ammonia Flipping reaction) on
http://cms.mpi.univie.ac.at/wiki/index. ... of_Ammonia
(pp10 of the tutorial for the vasp-workshop given in Rennes, 2016 , please also find the input of
this exercise on that site and adapt it to your system

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