Dear colleagues,
I was transferring some old work done by VASP4.6 to VASP5.2
And I found there are some changes in the new PBE POTCAR's. For example, IUNSCR and RPACOR were 0 in old PBE POTCAR's; but they are not in potpaw_PBE5.2
I tried to redo the calculations, and found the force convergence is very bad with those new POTCAR's.
My questions are:
(1) can I still use old POTCAR's from VASP4.6 in VASP5.2?
(2) which POTCAR should I use for vdW-DFT and DFT-D2 calculations?
Thank you in advance!
what's new in the new potpaw_PBE5.2 ?
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JohnnyTsien
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what's new in the new potpaw_PBE5.2 ?
Last edited by JohnnyTsien on Thu Sep 27, 2012 5:47 am, edited 1 time in total.
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support_vasp
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Re: what's new in the new potpaw_PBE5.2 ?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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