Optimizers for volume relaxations
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Optimizers for volume relaxations
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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- OUTCAR.txt
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Re: Optimizers for volume relaxations
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
Thanks for the info. That's good to know!