[Wien] Exc for Chalcogenides

[fabien.tran at vasp.at]

In general, both SCAN and HSE06 are not supposed to describe properly 
van der Waals interactions. You can probably find a certain number of 
DFT papers on chalcogenides providing more detailed answers.


On 29.07.2023 10:31, shamik chakrabarti wrote:
> Dear Wien2k users,
> 
>                  We know XC_SCAN is a very useful potential for
> calculating total energy / electronic structure for chalcogenides.
> However, whether HSE06 would be equally useful?
> If yes, then how? as we know that HSE06 considers exact exchange but
> do not include the Vanderwall Interaction.
> 
> Looking forward to your response.
> 
> with regards,
> --
> 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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