Hi VASP users,
I need to know that how can I calculate the Infrared (IR) intensity by using VASP 6.3.2. I calculated the frequencies by DFPT vibrational analysis, LEPSILON = .TRUE., NSW =1 and NWRITE=3. After obtaining the frequencies, how can we get the intensities (IR spectroscopy plot) for them.
Thank you.
Infrared (IR) intensity by VASP 6.3.2
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Re: Infrared (IR) intensity by VASP 6.3.2
Dear manoj_wijesingha,
You will need to compute the Born effective charge tensor and then use them together with the normalised vibrational phonon modes. For more information I can suggest the thesis of David Karhánek, https://utheses.univie.ac.at/detail/9139, chapter 2.10.3, Eq. (2.51).
Kind regards,
Pedro Melo
You will need to compute the Born effective charge tensor and then use them together with the normalised vibrational phonon modes. For more information I can suggest the thesis of David Karhánek, https://utheses.univie.ac.at/detail/9139, chapter 2.10.3, Eq. (2.51).
Kind regards,
Pedro Melo
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Re: Infrared (IR) intensity by VASP 6.3.2
Hi Pedro,
Thank you so much for your response and really appreciate it. I got the point, and I could run successful calculations as well.
Best Regards,
Manoj
Thank you so much for your response and really appreciate it. I got the point, and I could run successful calculations as well.
Best Regards,
Manoj