How can I define the MEP from the NEB calculation?

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cyc99 · #1 Post by **cyc99** » Tue Aug 23, 2011 5:56 am

Hello Members!

During the NEB calculation, I found that the total energies of some IMAGE points are rising after many steps of decreasing energy.

So the final energies give me very strange MEP curve, while the minimum energy points of all the IMAGE points give me
very nice MEP curve.

Please teach me what is the right way of getting the MEP curve from the NEB calculation, the final energy? or the minimum energy?

kambiz · #2 Post by **kambiz** » Wed Aug 24, 2011 5:33 am

Hi,

If the energy of each image is vibrating around a point, you may want to decease the POTIM in IBRION = 3,

You should consider all images in your calculation, that is when you set a force criterion, this is for all images, hence, you should wait until NEB finishes.

Cheers

cyc99 · #3 Post by **cyc99** » Tue Oct 25, 2011 10:31 am

I got proper MEP curve by using IBRION=3 and POTIM=0.1.

I appreciate your help very much.