EPW Forum

Dear Dr Carla and Mr Vahid, Thank you so much for your valuable suggestions.I am having one more query regarding the wannierization.Suppose in my DFT nscf calculation I have taken 20 bands and which is lying in the energy window between -25 to +15 (eV) and if I include 5 bands for wannier or epw cal...

Dear Carla,
Should I make the nscf and epw in same number processor/pool or I can generate generate nscf data by simply choosing mpirun -np number and for epw mpirun -np number -npool.Is it ok?

Thanks and regards,
Anindya Bose

Dear Carla,
How can I resolve this issue? Should I make the nscf calculation with dense grid like 16x16x1 or more.Should I do the phonon calculation with dense grid or not?

Thanks and regards,
Anindya Bose

Dear Experts, Please suggest me a way to correct the wannierization, 1.Do I need to change my proj(1)? 2.I took dis_win_max and min as per DFT window size, am I wrong in this? 3.I took dis_froz_max as per my fermi level value, am I wrong in this? 4.I took dis_froz_min=dis_win_min , am I wrong in thi...

Dear Experts,
Is it mandatory that I should use same number of processor/pool in case of nscf ,phonon and epw calculation.If they are different, will it cause an incorrect result in epw.out.Please let me know.

Thanks and regards,
Anindya Bose

Dear Sir,
Please have a look on my pw band structure link: https://ibb.co/g5bawK .It looks absolutely fine.Still I am not able to get correct wannier band structure and a2f.Please help me to resolve this issue.

Thanks and regards,
Anindya Bose

Dear Experts,
I have enclosed a copy of my wannier band structure in this link : https://ibb.co/buwCrK , which shows a band gap of few eVs in graphene.Can this be the reason for wrong a2f result.I will be waiting for a valuable suggestion.

Thanks and regards,
Anindya Bose

Dear Experts, I am getting zero or infinite values while calculating a2f through epw.I don't know why it is happening.I have enclosed input and output files in the following.Please help me to solve this issue. -- &inputepw prefix = 'Graphene', amass(1) = 12.0107 outdir = './' elph = .true. kmaps...

Dear Experts,
Where can I get the data path.dat (filkf = 'path.dat') file in phonon directory?Do I need to produce it using any post processing script? Please let me know.

Thanks and regards,
Anindya Bose
Research Fellow,
IIIT ALLAHABAD

Dear Experts, Here I have mentioned my input scripts. -- &inputepw prefix = 'Graphene', amass(1) = 12.0107 outdir = './' elph = .true. kmaps = .false. epbwrite = .true. epbread = .false. epwwrite = .true. epwread = .false. nbndsub = 6 nbndskip = 0 wannierize = .true. num_iter = 300 iprint = 2 di...