EPW Forum

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 ...

Dear Patrick, The difference does not seem that great to me if you compare (about 0.06 meV). However, I agree that the symmetry should be preserved. It is difficult to debug with the information you have provided. Can you attach all your input files, including the BZ-path you have used to obtain the ...

Hi Jack, The step where the error has occurred means something is wrong with the phonon (ph.x) related calculations. Check the files inside the "save" folder which you must have generated using pp.py. If the error persists then post the .out and .in files which will help us debug. Best regards ...

Hi,

Can you kindly provide more information (including all input and output (.out) files) to debug the issue you are facing.

Best regards,
Sabya.

Hello Taifeng, It is true that EPW currently does not support spin-polarized calculations. There are ongoing efforts in that direction and hopefully in the later half of this year we might have support for spin-polarized calculations inside EPW. However, you can include the spin-polarized bands (not ...