EPW Forum

Dear Sir, I am dealing with a system having 3 atoms/unit cell and therefore, 9 phonon modes with phonon spectrum ranging from 0 to 1000 cm-1. I am calculating (with verbosity = 3) electron self-energy of the system at 300 K. I expect that the phonon modes having energy > 0.02585 eV, should have zero...

Thank you for the information.

Dear Sir, I am dealing with a Type-II heterostructure system for which I am supposed to find electron-phonon scattering rates @PBE+vdW+SOC. There are two major problems seems to be on the way : 1) Spreads of wannier functions are quite large ~10-15 Ang2. Is there any hard and fast rule to minimize t...

I am thankful for the clarification.

Dear Sir, Thank you for your help. I am able to obtain MLWFs from EPW using q-e/develop version. However, there is new issue popping up. After completing the wannierization step. Codes throws a message saying the following: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%...

Dear Sir, As of now, I have not used vdW interaction. But I expect results to be consistent for PBE+SOC interactions. I am providing the projections manually. Following is the input I am using for EPW/bin/epw.x: ------------------------------------------------- num_bands = 23 num_wann = 22 exclude_b...

Dear Sir, I am using QE-6.4.1 stable version downloaded from GitHub and installed it using a patch file as given on the website since without patch file it does not link to wannier90. Using QE-6.4.1 stable version and wannier90-3.0.0, I see the following: 1(a) If I use wannier90 as a standalone prog...

Dear Sir, I have installed and tried using new develop version of QE/EPW downloaded from GitLAb. But it has poor or no link to QE. Thus, pw2wannier step is not completing and it is not moving to wannierization part in EPW calculations. In the latest version of QE-6.4.1, they have provided a patch fi...

Thank you for the information.

Hi,

One thing, I forget to mention above that I am using PBE+vdW+SOC along with full relativistic USPPs. Has it been coded for non-collinear cases?