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>
b3lyp calculation
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a.mavr
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b3lyp calculation
Last edited by a.mavr on Sun Mar 13, 2011 3:22 pm, edited 1 time in total.
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support_vasp
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Re: b3lyp calculation
Hi,
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