EPW Forum

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 ...

Hi Xiang xing, What I can see from the output is that the Fermi-level, Temperature, and the Fermi surface thickness are different in all three calculations. file 1: Fermi Surface thickness = 2.802849 eV Golden Rule strictly enforced with T = 0.017235 eV Gaussian Broadening: 0.100000 eV, ngauss= 1 ...

Hi Fale li,


Your path2.dat file which you have attached has no points and is empty. That results in divide by 0 error since nktotf is 0. Please provide a correct path2.dat file.

Best regards,
Sabya.

Hi Giuseppe, The Fermi-level is found by using a bisection method (iterative) since its a root-finding problem. However, there is an upper-bound to the number of iterations. That means, once the max number of iterations is reached and the relative error (which is 1e-5) between previous and current ...

Hi,

You need to delete the restart files (restart.fmt, F*) present in your directory when you change the fine-grid of your calculation.

Best regards,
Sabya.