EPW Forum

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.

Hi Can you kindly post the system size (k-grid, q-grid, and number of bands (nbndsub)) along with parallelization setting used for running epw.x? Also, can you post the output files? The possible reason for such drop in performance can be the compilation of epw. It may be useful to try compiling epw ...

Hello, There is an ongoing effort to make EPW work with DFT+U/DFPT+U. Hopefully, in EPW v6.0 (to be released next year summer) we will have DFT+U/DFPT+U. Although in the current version of EPW one cannot add the effect of U to phonons and electron-phonon matrix elements, correction to electronic ...

EPW version 5.9 has been released. You can read more regarding the release on the EPW website: https://docs.epw-code.org/doc/Releases.html. The EPW v.5.9 has a known issue regarding compilation when downloaded with QE v.7.4 Release. We reccommend downloading EPW v5.9 from the EPW website which has ...