transition metal oxide GGA and HSE06, +U or not

Queries about input and output files, running specific calculations, etc.


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terencelz
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transition metal oxide GGA and HSE06, +U or not

#1 Post by terencelz » Fri Jul 08, 2016 11:39 pm

Hello,

(This is not a question of whether to use HSE06 and +U together.)

I wonder if one needs to use the +U term in the first step to determine the cell parameters of the transition metal oxide, and then use HSE06 without +U to get the band gap values or optical properties. Does it have any advantage, or otherwise?

Thanks,
Terence

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Re: transition metal oxide GGA and HSE06, +U or not

#2 Post by support_vasp » Thu Sep 12, 2024 6:59 am

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