Should ICHAIN must set to use VTSTTOOLS?

Vasp transition state theory tools

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ColinDCG
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Joined: Fri Aug 10, 2018 10:10 am

Should ICHAIN must set to use VTSTTOOLS?

Post by ColinDCG » Thu Nov 29, 2018 9:08 am

Dear Professor,
Could you please answer me the question that should the tag ICHAIN must be set before using your vtsttools? Since when I didn't use tag IOPT, I can still grep the ICHAIN tag in the OUTCAR file. I have read your web page saying that you have a different neb scheme from the primary VASP version, I alse find your code file neb.F, so I guess it is neccessary to set the tag of ICHAIN, but I alse suspect that it would be run by defaunt since I can find the string ICHAIN in the OUTCAR file. So is it neccessary to set ICHAIN to use your tools?
Thank you!

graeme
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Re: Should ICHAIN must set to use VTSTTOOLS?

Post by graeme » Thu Nov 29, 2018 2:16 pm

The ICHAIN tag sets the type of calculation that will be run with the VTSTtools. ICHAIN=0, for example, will specify an NEB calculation which can include the climbing image. For optimizers, you can either use the built-in vasp optimizers (with IBRION) or our vtst optimizers (with IOPT).

ColinDCG
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Joined: Fri Aug 10, 2018 10:10 am

Re: Should ICHAIN must set to use VTSTTOOLS?

Post by ColinDCG » Thu Dec 06, 2018 3:16 am

Thank you for your valuable advice.

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