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Dear vasp users,
I want to perform B3LYP calculations with Vasp 5.2.8 .

I have followed the instructions posted in:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.6205
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.5854
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.7541

I changed the LEXCH tag in INCAR and POTCAR files from PE to B3.

In some cases, I had forgotten to change the LEXCH tag in POTCAR. I checked the results and the absolute energies are completely different, with respect to changing the POTCAR.
Then, I compared some reaction energies, and found that reaction energies may different up to 5 kJ/mol.

My question is: should we always change the POTCAR
for hybrid functionals?

and what is computed differently, when the LEXCH tag is not modified in the POTCAR ?

Thank you for your help.
Regards,
Andreas

<span class='smallblacktext'>[ Edited ]</span>

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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