EPW Forum

Dear Sabya and Xiao, Thank you so much for your valuable suggestions! 1. I learned about the necessity of renormalisation, but I couldn't understand how it was implemented from the paper. In Python, I tried renormalising and got the subsequent result (which I don't think is the proper way to do it ...

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

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 ...

Dear All, I calculated Si mobility via EPW Summer School 2018 tutorial (Resistivity and Mobility) using a 100x100x100 k/q-mesh. Though the profile match, the amplitudes don’t match the tutorial. Kindly help me match the result (from paper: https://arxiv.org/abs/1803.05462) Attached: 1. My result si_m ...

Dear all, I’m studying Si optical absorption. Used scissor flag (0, 0.44 eV) in EPW instead of BGW eigenvalues; results don’t match tutorial. Attached: inputs, band structure, absorption plots. Kindly help me to match the results with the scissor flag. Attached 1. Bandstructure Si_BS_comparison.jpg 2 ...

Dear Xiao, Thank you for your detailed feedback and valuable suggestions regarding my EPW calculations. To address your points and update on my progress: Eigenvalue File: I had already used the si.eig file with 34 bands per block (attached in first post) Recalculation with Tutorial and Custom ...

Dear all, I am attempting to reproduce the EPW 2024 phonon-assisted absorption tutorial. While results match with 12 bands, increasing to 34 bands yields discrepancies. I have attached the input files and comparison plots. I kindly seek guidance on appropriate adjustments or known issues. Sincerely ...