[QE-users] [SPAM] To calculate dielectric constant

[Lorenzo Paulatto]

On 04/03/2023 04:04, paul via users wrote:
>
> Hi,
>
> To calculate dielectric constant, do we have to terminate 
> dangling-bond (if it exits) with H?
>
> Best regards,
>
Not necessarily, but if you want the static dielectric tensor (from 
linear response in the phonon code) you absolutely need an insulator. If 
your system s metallic, you can still compute the complex dielectric 
tensor with the epsilon.x code. I don't know if what you compute would 
make sense physically, it depends on the details.

hth



>
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-- 
Dr. Lorenzo Paulatto
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