EPW Forum

Hi EPW users and developers, I am trying to compute following epw.x calculation but fails due to time limit. I have been trying to restart the calculation but it does everything the same (wannierization steps and all and stops at the same point). I guess I have not been able to properly restart the ...

Hi Sabya,

I removed the filkf and ran only with nkf and got rid of that error. I do have another question. How do I restart my calculation from previously stopped calculation due to time limit.

Best
Rijan

Hi all, I am using EPW v.5.8. I am getting following error. Using q-mesh file: ./XGYSRZ.dat WARNING: q-point weigths do not add up to 1 [loadqmesh_serial] Size of q point mesh for interpolation: 361 Using k-mesh file: ./XGYSRZ.dat WARNING: k-point weigths do not add up to 1 [loadkmesh_para] Size of ...

Hi Rijan, What you have mentioned in the post and your epw1.in appear different. As you said you have 2 Hf atoms so 2*5(d)=10, and 8 Te atoms so 8*3(p)=24. So in total your nbndsub=34 if you are not performing a non-collinear calculation. Please check again. Otherwise, attach all your files so that...

Dear EPW developers and users, I am getting the following error in wannierization. Before epw.in I have run wannier90 code and runs with wannier90 without any error with the same parameters. I have 2 Hf and 8Te atoms so 40 wannier bands. I have asked for 46 bands but I do not understand why it is st...

Hello EPW users and developers, I am getting this error: Error in routine epw_readin (1): You should define either filkf or nkf when band_plot = .true. regardless of specifying filkf. I have filkf in the same working directory but it still complaining about filkf? Here is my input: &inputepw prefix ...

Hi all, I am trying to wannierise hfte5, with spin orbit couplings. Before doing EPW calculation, I am testing from wannier90 code whether my projections, and others looks good or not. I am having trouble in matching wannierized bandstructure with dft band structure. The first problem is there is mi...

Hi users and developers, I was participant of 2023 virtual school on many body calculations using EPW and BerkeleyGW. Unfortunately I had issue with HPC for the entire week and could not do hands on session. I am following pdf by Ponce and Leveillee for transport properties. I am trying to compute t...

Hi Sabya, I have disregarded Hf:d orbital and which leaves 30 Wannier functions. So I set nbndsub=30 and bands_skipped='exclude_bands=1-160, 192-200' with 31 bands. Still I am getting the same error. How can I fix this issue? - Number of bands is ( 31) - Number of total bands is (200) - Number of ex...

Hi Sabya,

Attached is the input files with pseudopotential I am using.
Best
Rijan