Is it possible to run AIMD using hybrid functional?
I know it is time costly, but accurate.
Also, can PBE0 or HSE06 substitute DFT+U?
Is it possible to run AIMD using hybrid functional?
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Seunghwan_Kwon
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jonathan_lahnsteiner2
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Re: Is it possible to run AIMD using hybrid functional?
Dear Seunghwan_Kwon,
Yes, it is possible in VASP to run AIMD in combination with hybrid functionals.
You have to set up a molecular dynamics run according to
https://www.vasp.at/wiki/index.php/Mole ... lculations
and then add the tags for your hybrid functional to the INCAR according to
https://www.vasp.at/wiki/index.php/Cate ... unctionals
How strong DFT+U, HSE06, or PBE0 differ strongly depends on your system and the properties
you want to compute. This can not be said in general.
You can either figure this out by yourself by comparing the different approaches or you could
check if there is some literature that will give you guidance.
All the best Jonathan
Yes, it is possible in VASP to run AIMD in combination with hybrid functionals.
You have to set up a molecular dynamics run according to
https://www.vasp.at/wiki/index.php/Mole ... lculations
and then add the tags for your hybrid functional to the INCAR according to
https://www.vasp.at/wiki/index.php/Cate ... unctionals
How strong DFT+U, HSE06, or PBE0 differ strongly depends on your system and the properties
you want to compute. This can not be said in general.
You can either figure this out by yourself by comparing the different approaches or you could
check if there is some literature that will give you guidance.
All the best Jonathan