adsorption energy is too high when using optb88 correction

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weiwen_pu
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adsorption energy is too high when using optb88 correction

#1 Post by weiwen_pu » Mon Feb 10, 2020 3:16 pm

Hello all,

when I use opt88 vdwcorrection to calculate 3 layers 12*12 Ag(111) slab with a 18 A vacuum layer , the total energy is positive
and this lead to a large adsorption energy.
however when I use PBE without any correction, the adsorpiton energy is small and resonable.
could anyone tell me why?

Thanks a lot

support_vasp
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Re: adsorption energy is too high when using optb88 correction

#2 Post by support_vasp » Wed Sep 11, 2024 3:07 pm

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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VASP


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