Can we combine HSE06/Wannier band calculations with Optical property computations?

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SKM · #1 Post by **SKM** » Sat Jul 16, 2022 2:02 pm

Hi
i am generally do separate runs for (i) HSE06/Wannier band structure calculations and (2) Optical properties/Spectrum with HSE06 tags.
I wonder if we can combine these two in a single run.
Can anyone suggest if it is possible and if so, what specific tags needed, or precautions?
Regards

#2 Post by **fabien_tran1** » Mon Jul 18, 2022 9:47 am

Hi,

For which reason you would like to combine band-structure and optics calculations in a single run? Have you tried with PBE?

SKM · #3 Post by **SKM** » Mon Jul 18, 2022 12:43 pm

Hi
thanks for the reply.
I presume, if i combine both HSE and Optics computations, we can save computation time.
in case of PBE, also i do Band and optics separately. but not combined so far.

Regards

#4 Post by **fabien_tran1** » Mon Jul 18, 2022 1:13 pm

You can get a (partial) answer by just trying yourself. To make this test fast choose PBE, a small system and small number of k-points.

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Can we combine HSE06/Wannier band calculations with Optical property computations?

Can we combine HSE06/Wannier band calculations with Optical property computations?

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Re: Can we combine HSE06/Wannier band calculations with Optical property computations?

Re: Can we combine HSE06/Wannier band calculations with Optical property computations?