Search found 138 matches

by hpaudya1
Thu Aug 11, 2022 12:12 pm
Forum: General discussion
Topic: How to plot Eliashberg function alpha2F(w) and EPC strength (lambda) together in one plot ?
Replies: 3
Views: 140

Re: How to plot Eliashberg function alpha2F(w) and EPC strength (lambda) together in one plot ?

Hi Sahil, I would recommend going through this tutorial https://epwdoc.gitlab.io/source/doc/MgB2.html step by step where I have explained all the file formats and the way to plot them. In addition, I recommend using the latest version (QE-v7.1) of the code where we have updated many things. Best, Hari
by hpaudya1
Wed Aug 03, 2022 3:39 pm
Forum: General discussion
Topic: Problem in understanding mobility calculation using HSE corrected electronic structure in Quantum Espressso
Replies: 2
Views: 134

Re: Problem in understanding mobility calculation using HSE corrected electronic structure in Quantum Espressso

Hi Sourav, Please read this input description https://docs.epw-code.org/doc/Inputs.html#eig-read You need to provide the same number of bands as in the nscf calculations and all k-points through 'prefix.eig' file. To obtain 'prefix.eig' file with HSE calculation, use uniform k-points (provide a list...
by hpaudya1
Wed Aug 03, 2022 1:28 pm
Forum: General discussion
Topic: kmesh_get_bvector: Not enough bvectors found
Replies: 1
Views: 100

Re: kmesh_get_bvector: Not enough bvectors found

Hi mkmr484,

Please contact the Wannier90 team for questions related to Wannier90 or pw2wanniwe90 at http://www.wannier.org/support/

Also, you may need to read the Wannier90 manual and follow the Wannier90 tutorials.

And please sign your name and affiliation in your future posts.

Best,
Hari
by hpaudya1
Sat Jul 23, 2022 6:57 pm
Forum: General discussion
Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Replies: 10
Views: 452

Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.

Hi Prachi, If you look at your output file (calculated with lifc = .true.), it is explicitly written "Dyn mat calculated from ifcs" from the following line of the code; https://gitlab.com/QEF/q-e/-/blob/develop/EPW/src/dynmat_asr.f90#L531 Maybe I did not understand what you mean by "what I can do no...
by hpaudya1
Fri Jul 22, 2022 2:37 pm
Forum: Running the code
Topic: Error in routine readdvscf
Replies: 3
Views: 155

Re: Error in routine readdvscf

Hi Sumit,

Can you confirm your wannier bands (prefix_bands.dat) are on top of DFT bands?

Best,
Hari
by hpaudya1
Fri Jul 22, 2022 2:35 pm
Forum: Running the code
Topic: SIGTERM error while running on cluster
Replies: 2
Views: 109

Re: SIGTERM error while running on cluster

Hi Rushik,

Do you know which compilers/libraries are used to compile your epw? It looks like you did not correctly load those modules in your job submission script.

Best,
Hari
by hpaudya1
Tue Jul 19, 2022 4:21 pm
Forum: Running the code
Topic: Error in routine readdvscf
Replies: 3
Views: 155

Re: Error in routine readdvscf

Hi Sumit, It looks like you have used a larger "ecut" value in scf.in (and also in nscf.in) during your EPW calculation than that you have used in your scf.in during the phonon calculation, could your double check? The EPW code expects consistency in some of these input parameters used during the ph...
by hpaudya1
Sun Jul 17, 2022 7:49 pm
Forum: General discussion
Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Replies: 10
Views: 452

Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.

Hi Prachi, One more important thing you can check is "asr_typ"; https://docs.epw-code.org/doc/Inputs.html#asr-typ You can try; 1) By default, EPW uses the 'simple' rule. Could you double-check which rule you have used in QE? and make it 'simple' in QE run (if you have used another) and compare? 2) I...
by hpaudya1
Sat Jul 16, 2022 1:47 pm
Forum: General discussion
Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Replies: 10
Views: 452

Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.

Hi Prachi,

Could you double-check your "path.dat" and use "crystal" coordinates if you have not? Maybe this discussion is helpful viewtopic.php?f=3&t=1623

Best,
Hari Paudyal