Search found 23 matches

by mirshowkat07
Thu Jun 23, 2022 6:04 pm
Forum: General discussion
Topic: Different energy range of band structure in EPW and Quantum espresso
Replies: 5
Views: 310

Re: Different energy range of band structure in EPW and Quantum espresso

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
by mirshowkat07
Mon Jun 20, 2022 6:17 am
Forum: General discussion
Topic: Different energy range of band structure in EPW and Quantum espresso
Replies: 5
Views: 310

Re: Different energy range of band structure in EPW and Quantum espresso

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 ma...
by mirshowkat07
Sat Jun 18, 2022 6:04 pm
Forum: General discussion
Topic: Different energy range of band structure in EPW and Quantum espresso
Replies: 5
Views: 310

Different energy range of band structure in EPW and Quantum espresso

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 structu...
by mirshowkat07
Sat Apr 23, 2022 5:23 pm
Forum: Running the code
Topic: Inconsistent EPW and PWSCF bands
Replies: 5
Views: 599

Re: Inconsistent EPW and PWSCF bands

Dear H. Lee

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


with best regards
Showkat
by mirshowkat07
Thu Apr 21, 2022 6:13 am
Forum: Running the code
Topic: Inconsistent EPW and PWSCF bands
Replies: 5
Views: 599

Re: Inconsistent EPW and PWSCF bands

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 regar...
by mirshowkat07
Tue Apr 19, 2022 4:36 pm
Forum: Running the code
Topic: Inconsistent EPW and PWSCF bands
Replies: 5
Views: 599

Inconsistent EPW and PWSCF bands

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. Kin...
by mirshowkat07
Thu Apr 14, 2022 8:14 am
Forum: General discussion
Topic: Regarding small negatve phonon frequency
Replies: 1
Views: 341

Regarding small negatve phonon frequency

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 frequen...
by mirshowkat07
Sun Apr 10, 2022 6:03 am
Forum: Running the code
Topic: How to generate the band.eig or phband.freq files in epw
Replies: 5
Views: 1070

Re: How to generate the band.eig or phband.freq files in epw

I solved the problem by changing

etf_mem = 0

in the pb.ewp1.in file
by mirshowkat07
Tue Mar 29, 2022 7:04 am
Forum: Running the code
Topic: How to generate the band.eig or phband.freq files in epw
Replies: 5
Views: 1070

Re: How to generate the band.eig or phband.freq files in epw

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...
by mirshowkat07
Mon Mar 28, 2022 7:07 am
Forum: Running the code
Topic: How to generate the band.eig or phband.freq files in epw
Replies: 5
Views: 1070

Re: How to generate the band.eig or phband.freq files in epw

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) = 20...