Optical absorption spectra

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
madhu_menon2
Newbie
Newbie
Posts: 17
Joined: Mon Aug 03, 2020 1:56 pm

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
Global Moderator
Global Moderator
Posts: 235
Joined: Mon Nov 04, 2019 12:41 pm
Contact:

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.

madhu_menon2
Newbie
Newbie
Posts: 17
Joined: Mon Aug 03, 2020 1:56 pm

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.

henrique_miranda
Global Moderator
Global Moderator
Posts: 235
Joined: Mon Nov 04, 2019 12:41 pm
Contact:

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.

madhu_menon2
Newbie
Newbie
Posts: 17
Joined: Mon Aug 03, 2020 1:56 pm

Re: Optical absorption spectra

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

OK. Thanks.

Post Reply