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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