Dear forum,
Could someone please confirm whether or not one needs to set GGA tag (=RP) in INCAR while doing an HSE03 or HSE06 type calculations using PBE (or any GGA corrected functionals such as AM05, PW91, etc.) exchange and correlation functionals? VASP manual though clearly states that one must specify the GGA tag in INCAR for using any corresponding GGA funstionals, it does not however explicitly say what one should do for hybrid calculations using a GGA functional for local exchange and correlations. As for example, to obtain correct PBE exchange and correlation energy, one has to obtain GGA corrections by specifying GGA=RP in INCAR, which should be the case, as well, for doing a hybrid calculation on top it. Thanks in advance for the support.
GGA tag in HSE03/HSE06 Calculations
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sankh
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GGA tag in HSE03/HSE06 Calculations
Last edited by sankh on Sat Jan 01, 2011 7:39 pm, edited 1 time in total.
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support_vasp
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Re: GGA tag in HSE03/HSE06 Calculations
Hi,
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