I am trying to do a calculation with B3LYP using VASP 5.2.12 and found on this forum controversial information whether besides putting GGA = B3 in INCAR one also has to change LEXCH in POTCAR from PE to B3. Depending on whether one makes this change or not the absolute energies and stress tensor are different.
I would be grateful if someone could clarify this.
Thanks in advance
Roman
LEXCH in POTCAR for hybrid functionals
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martonak
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LEXCH in POTCAR for hybrid functionals
Last edited by martonak on Thu Jul 19, 2012 1:00 pm, edited 1 time in total.
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support_vasp
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Re: LEXCH in POTCAR for hybrid functionals
Hi,
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