Issue in MoS2 EPW Band-Structure

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Agathyan
Posts: 7
Joined: Thu Jul 10, 2025 4:13 am
Affiliation: Pondicherry University

Issue in MoS2 EPW Band-Structure

Post by Agathyan »

Dear all,
I tried to calculate the Phonon-assisted Optical Absorption of MoS2. I faced an issue in the interpolation of the electronic and phononic band structure (using eig_read=.false.). I couldn't match the DFT band structure and phonon dispersion calculated via QE. Kindly assist me in getting the proper band structure and phonon dispersion for MoS2. I have attached the results and inputs.


1. Band Structure
MoS2_EPW.jpg
MoS2_EPW.jpg (147.81 KiB) Viewed 1365 times
2. Phonon Dispersion
phband(1)(1).jpg
phband(1)(1).jpg (221.59 KiB) Viewed 1365 times
3. Inputs
Inputs.zip
(230.18 KiB) Downloaded 14 times
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Agathyan
Posts: 7
Joined: Thu Jul 10, 2025 4:13 am
Affiliation: Pondicherry University

Re: Issue in MoS2 EPW Band-Structure

Post by Agathyan »

Dear all,

The issue has been resolved. In the NSCF, I didn't include the extra bands. Sorry for the inconvenience caused.

Result

1. Band Structure
MoS2_EPW.jpg
MoS2_EPW.jpg (173.76 KiB) Viewed 1336 times
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