Optimizers for volume relaxations

Vasp transition state theory tools

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arosen
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Joined: Sat Oct 14, 2017 4:30 am

Optimizers for volume relaxations

Post by arosen » Wed Jan 10, 2018 2:57 am

Is it possible to use the optimizers built into VTSTTools (i.e. with the IOPT keyword argument) while doing a volume relaxation in VASP? I tried to do so but the volume remains the same despite setting ISIF = 3.
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graeme
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Re: Optimizers for volume relaxations

Post by graeme » Wed Jan 10, 2018 4:41 pm

Only the IOPT=3 and 7 allow for cell relaxation. We should have implementation of that for the other optimizers on our to-do list.

arosen
Posts: 12
Joined: Sat Oct 14, 2017 4:30 am

Re: Optimizers for volume relaxations

Post by arosen » Wed Jan 10, 2018 5:34 pm

Thanks for the info. That's good to know!

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