Hi Prachi,
I noticed;
"Electron-phonon coupling strength = 0.0845567"
which is very small, and Tc is zero
Best,
Hari
Search found 190 matches
- Wed Sep 07, 2022 6:50 pm
- Forum: Running the code
- Topic: Infinite value of Allen-dynes Tc, whichI believe leads to NAN in following calculations
- Replies: 4
- Views: 1930
- Sun Aug 28, 2022 7:31 pm
- Forum: Running the code
- Topic: Fermi surface .cube
- Replies: 1
- Views: 1319
Re: Fermi surface .cube
Hi Lewis,
Thank you for letting us know. Yes, you are right, there is something wrong going on during the restart. I will fix this as soon as possible.
Best,
Hari
Thank you for letting us know. Yes, you are right, there is something wrong going on during the restart. I will fix this as soon as possible.
Best,
Hari
- 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: 4
- Views: 3425
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
- 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: 1933
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...
- Wed Aug 03, 2022 1:32 pm
- Forum: General discussion
- Topic: can DFT + U support with recent version of EPW(5.5) in the context of calculating mobility
- Replies: 2
- Views: 1712
Re: can DFT + U support with recent version of EPW(5.5) in the context of calculating mobility
Hi Sourav,
EPW does not support the calculations with DFT + U.
Best,
Hari
EPW does not support the calculations with DFT + U.
Best,
Hari
- Wed Aug 03, 2022 1:28 pm
- Forum: General discussion
- Topic: kmesh_get_bvector: Not enough bvectors found
- Replies: 1
- Views: 1530
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
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
- 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: 5821
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...
- Fri Jul 22, 2022 2:37 pm
- Forum: Running the code
- Topic: Error in routine readdvscf
- Replies: 3
- Views: 1495
Re: Error in routine readdvscf
Hi Sumit,
Can you confirm your wannier bands (prefix_bands.dat) are on top of DFT bands?
Best,
Hari
Can you confirm your wannier bands (prefix_bands.dat) are on top of DFT bands?
Best,
Hari
- Fri Jul 22, 2022 2:35 pm
- Forum: Running the code
- Topic: SIGTERM error while running on cluster
- Replies: 2
- Views: 1344
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
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
- Tue Jul 19, 2022 4:21 pm
- Forum: Running the code
- Topic: Error in routine readdvscf
- Replies: 3
- Views: 1495
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...