EPW Forum

Hi Apricity, I see that in the output epw writes " Fermi energy coarse grid = -0.648629 eV". Which means this is the Fermi-level obtained after the NSCF calculation. The reason is that in nscf calculation you have used "smearing = mv" which results in Fermi-level being dependent on your "degauss ...

Hello, To match results in https://arxiv.org/abs/1803.05462, you need to converge your calculations with respect to both coarse k-q grids (nk, nq in epw calculations) and fine k-q grids. To converge calculations for Si, you can use the input files provided with the manuscript here:https://journals ...

Hello, When you apply a scissor shift, you need to renormalize the oscillator strengths. This is not performed automatically in EPW and is an additional step you need to perform. Check page 11 of https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.195127 for details. In a nutshell, you need ...

EPW version 6.0 has been released . You can read more regarding the release on the EPW website : https://docs.epw-code.org/doc/Releases.html . To download and install this version refer to the EPW Download and Install page: https://docs.epw-code.org/doc/DownloadAndInstall.html . We have implemented ...

Hi, We have recently developed EPWpy package which can be used to run EPW calculations and plot various functions. Here is the website: https://epwpy.org/. EPWpy can be installed using "pip install EPWpy-basic". You can try example Jupyter notebooks which can be found here https://gitlab.com/epwpy ...

Hi Shubham, Yes, you can read the dvscf files, they have a format dvscfin(dfftp%nnr, nspin_mag, npe), where nnr is the FFT grid, nspin is the spin, and npe is the number of perturbations for the particular dvscf. These files can be read using EPW by adding some print/write statements in subroutines ...

Hi, It is a bit unclear to me what calculation you are trying to perform (mobility using iterative BTE is my guess). Can you add the full epw.out file for us to debug? If it is a mobility calculation, do you see a restart.fmt file in the folder where you are running the calculation? This is the file ...

Hi Shicong,

You can change the calculation='nscf' to calculation='bands' in your input file. That should solve the problem.

Best regards,
Sabya.

Hi Donglin, Attached is a patch that should be useful for choosing specific modes for transport. This patch introduces an input parameter "mode_res_tr" using which you can choose which mode you want to eliminate. E.g., For removing first three modes, mode_res_tr = 1,2,3 See the attached epw2.in file ...

Dear Donglin, There isn't much meaning associated with a mode-resolved mobility since it is not a physical observable. To analyze the effect of different modes on carrier transport, mode resolved scattering rates should be enough. However, if you still want to obtain that then an easier ...