EPW Forum

Dear Hari Paudyal

So nice of you to help me to solve my problem.
The bands are now precisely overlapping by using the crystal coordinates.
Thanks a ton.


best regards
Showkat

Dear Hari Paudyal Thank you for correcting me; the x-axis is the wavevector, true. The number of high-symmetry k-points used in EPW calculations is taken from QE bands.out file. The total number of K-points was the same in both the calculations. The files are attached herewith. Thank you for your ...

Dear EPW users The energy range of EPW band structure and QE is not the same as shown in the attached Figure. One can see from the Figure that the x-axis for QE bands is from 0 to 1.56 eV, while for EPW bands, it is 0 to 1.8 eV. Due to this, the EPW bands are not overlapping with the QE band ...

Dear H. Lee

Thanks a ton for your suggestion.
I will try to get converged results for the coarse grid.


with best regards
Showkat

Dear H. Lee and Hari Thank you for the reply. I think kpoints, nk1, nk2 nk3 also play a critical role in interpolation. First, I increased the kpoints from 16 16 1 to 24 24, there was no noticeable change, but for kpoints 32 32 1, the wannier interpolated bands have improved greatly. with best ...

Deal all My wannier interpolated band structure is different from the pwscf band structure, but phonon bands interpolate reasonably well. The band structure and phonon bands are attached. epw input file is given below. I increased num_iter and changed projections but could not solve the problem ...

Dear all I want to perform electron-phonon calculation in EPW. I am getting a small negative phonon frequency in *.dyn1 file which is also pasted below After applying the acoustic sum rule, the phonon dispersion is positive in the whole Brillouin zone. I want to know does the negative phonon ...

I solved the problem by changing

etf_mem = 0

in the pb.ewp1.in file

Dear Hari You are right that the calculation stops in the middle after the calculation part "Calculating kgmap " starts. The code does not generate any errors, so it becomes a problem in troubleshooting. Have you run the tutorial on your machine. Well, I am using QE.6.7. Any help in this regard will ...

Dear Hari Thank you for answering. Well, I am following the same tutorial and the input files they provided. I did many tries but the epw code did not generate the band.eig and phband.freq files. The epw input and output files are attached here... pb.epw1.in -- &inputepw prefix = 'pb', amass(1 ...