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Optimizers for volume relaxations
Posted: Wed Jan 10, 2018 2:57 am
by arosen
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.
Re: Optimizers for volume relaxations
Posted: Wed Jan 10, 2018 4:41 pm
by graeme
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.
Re: Optimizers for volume relaxations
Posted: Wed Jan 10, 2018 5:34 pm
by arosen
Thanks for the info. That's good to know!