Hey guys, I am using the NEB method to search the transition state of a interfacial reaction of LIBs. Initially, I set the EDIFFG (-0.1) and both the energy and force converged. Then I changed the EDIFFG into -0.05, and at the same time, I turn on the CINEB method and change the IOPT from 3 to 2. Now, it has running for about 100 ionic steps. But I found the forces and energies for each image fluctuate greatly(force is somrtimes larger than 1 and sometimes smaller). I am not sure whether I should change the IOPT, or anything wrong?
Could anybody help me ?
Thanks a lot !
using NEB method to search the transition state
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Re: using NEB method to search the transition state
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