UT Optimizers without Transition state search

Vasp transition state theory tools

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cmuhich
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Joined: Thu May 12, 2011 3:14 pm

UT Optimizers without Transition state search

Post by cmuhich »

Hello,

Is it possible to use the UT code's optimizers without doing a transition state search? If so what are the input paramerters that i need to use so that the code won't try to run an NEB search, or do i have to recompile vasp without the NEB, DIMER etc algothymes but with only the optimizers?

Thanks!
graeme
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Re: UT Optimizers without Transition state search

Post by graeme »

Yes, you can use the optimizers for non TS calculations. If you set IBRION=3, IBRION=0.0, and IOPT to the optimizer of your choice.
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