Optical absorption spectra

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madhu_menon2
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Optical absorption spectra

#1 Post by madhu_menon2 » Thu Jul 22, 2021 3:48 pm

Hi Everyone,
I want to calculate the optical absorption spectra using VASP 5.4. I want to do this in a narrow energy range. How do I set Emin and Emax for this? Thanks in advance.

henrique_miranda
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Re: Optical absorption spectra

#2 Post by henrique_miranda » Thu Jul 22, 2021 4:59 pm

To choose the max energy range where the optical absorption spectrum is computed (LOPTICS=.TRUE.) you should use:
wiki/index.php/OMEGAMAX

Let me know if this answers your question.

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Re: Optical absorption spectra

#3 Post by madhu_menon2 » Thu Jul 22, 2021 6:28 pm

Dear henrique_miranda,
Since I am trying to create a plot for absorption vs. energy, I want to specify an energy range along the x-axis. I am wondering if I can choose this in the input file. Thanks.

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Re: Optical absorption spectra

#4 Post by henrique_miranda » Thu Jul 22, 2021 7:17 pm

I believe currently you can only choose the higher limit using OMEGAMAX, the lower limit is always 0.
You can increase the number of points using the NEDOS variable.

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Re: Optical absorption spectra

#5 Post by madhu_menon2 » Thu Jul 22, 2021 7:24 pm

OK. Thanks.

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