Issue in MoS2 EPW Band-Structure

Running EPW
1

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.

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  1. Band Structure
    MoS2_EPW.jpg
  2. Phonon Dispersion
    phband(1)(1).jpg
  3. Inputs
    Inputs.zip (230 KB)
2

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