EPW Forum

Good day, everyone! I am trying to calculate the electron mobility of doped molybdenum disulfide. I am using epw.x as the latest version is now capable of calculating the electron mobility of 2D materials. However, it is taking a lot of time, especially the ph.x calculations. May I know if there is ...

Hello, I am running calculations (5x5 monolayer doped semiconductor, 75 atoms) mpirun -np 80 ph.x -nk 4 -in ph.in > ph.out However, it is taking a very long time. Do you have any recommendations on how to do this faster? more efficiently? Is there any other faster way to calculate the electron ...

Hello! Can we now use the new version (EPW v5.5) to calculate the electron mobility of 2D materials?

Hello! I also need to calculate electronic lifetime. Can you please provide the step-by-step process? Thank you.

Hello everyone! I am doing electron mobility calculations of MoS2. Here's the link to relevant output and input files https://drive.google.com/drive/folders/18T9k6c5Fbf_jJuSIAhqVQZqc_BEs-oWQ?usp=sharing . I was just wondering why in my result, the xx and yy components of the electron mobility matrix ...

Hello! I did an electron mobility calculation for MoS2 with the following input files: scf calculation &CONTROL calculation = 'scf', prefix = 'mos2', outdir = './' pseudo_dir = '/home/melsa.ducut/scratch2/nc-fr-04_pbe_standard' wf_collect = .true., disk_io = 'low', verbosity = 'high', / &SYSTEM ...

Thank you for this!

In this tutorial https://drive.google.com/file/d/1wH16DLh0hdpM4xM6iazfV_pJwG_D6fG8/view exercise 2. There is a file LGXKG.txt. Based on the recording, I can use the tool https://www.materialscloud.org/work/tools/seekpath . However, when I tried to input the scf/nscf file there, it did not bring out ...

I am doing mobility calculations for pristine MoS2. Was able to do scf>ph>pp.py>nscf but I encountered a problem when I did the epw1 calculations. There is a bad termination error. Here is the last few lines before the error and the error itself. Reading data about k-point neighbours - All ...