Search found 191 matches
- Mon Apr 17, 2023 5:42 pm
- Forum: Running the code
- Topic: Tc v/s Delta plot
- Replies: 3
- Views: 2816
Re: Tc v/s Delta plot
Hi Prarena, You can play with the parameter 'dbin' here https://gitlab.com/QEF/q-e/-/blob/develop/EPW/src/io_eliashberg.f90#L2812 You do not need to re-run the whole calculation, you can use the attached piece of code. Please make a clean directory, copy this code (delta_postproc.f90), and compile i...
- Tue Apr 11, 2023 2:51 pm
- Forum: Running the code
- Topic: phDOS and a2F not matching
- Replies: 17
- Views: 26424
Re: phDOS and a2F not matching
Hi Shubham, Could you double check your phonon dispersion and the density of states both with QE and EPW? You can use https://docs.epw-code.org/doc/Inputs.html#band-plot flag to interpolate your band/phonon. One more thing I noticed is that you have "amass(1) = 92.90638, amass(2) = 78.96000," in you...
- Thu Apr 06, 2023 8:14 pm
- Forum: Running the code
- Topic: phDOS and a2F not matching
- Replies: 17
- Views: 26424
Re: phDOS and a2F not matching
Hi Shubham, I did not understand what you mean by "did not match". Phdos and a2f are two different quantities calculated using two different equations, and why should they match? One thing I noticed is that your Wannier spreads are large for some of the projections, is that acceptable? Did you check...
- Thu Apr 06, 2023 7:14 pm
- Forum: Running the code
- Topic: EPW code stuck in parallel run.
- Replies: 1
- Views: 1455
Re: EPW code stuck in parallel run.
Hi Bikash, It looks like a memory issue. Could you please run test-suite/epw_super? https://gitlab.com/QEF/q-e/-/tree/develop/test-suite/epw_super. To run this, you can issue "make run-custom-test-parallel testdir=epw_super" inside qe/test-suite directory. If it passes through, it will confirm that ...
- Thu Apr 06, 2023 7:04 pm
- Forum: Running the code
- Topic: Allen-Dynes Tc and anisotropic Superconducting gap Tc are different
- Replies: 4
- Views: 2490
Re: Allen-Dynes Tc and anisotropic Superconducting gap Tc are different
Hi Shubham,
I case of MgB2, system is anisotropic and has two gaps from \Sigma and \Pi bands, but we can not always say that the anisotropic SC gap shows a multi-gap character, I think.
Happy EPWing,
Hari
I case of MgB2, system is anisotropic and has two gaps from \Sigma and \Pi bands, but we can not always say that the anisotropic SC gap shows a multi-gap character, I think.
Happy EPWing,
Hari
- Wed Apr 05, 2023 1:33 pm
- Forum: Running the code
- Topic: Allen-Dynes Tc and anisotropic Superconducting gap Tc are different
- Replies: 4
- Views: 2490
Re: Allen-Dynes Tc and anisotropic Superconducting gap Tc are different
Hi Simba2828, If a material has a highly anisotropic superconducting gap, it is anticipated that its AD Tc (critical temperature for the isotropic component of the gap) will be lower than its anisotropic Tc. For instance, MgB2 serves as an example where you can refer to the literature and observe th...
- Mon Mar 27, 2023 6:53 pm
- Forum: General discussion
- Topic: How many Wannier bands (nbndsub) we should consider for Eliasberg Formalism?
- Replies: 3
- Views: 12997
Re: How many Wannier bands (nbndsub) we should consider for Eliasberg Formalism?
Hi Shubham,
You can go through the first paper of the EPW code; https://www.sciencedirect.com/science/a ... via%3Dihub, where you can see the decay plots in Fig. 2.
Happy EPWing,
Hari
You can go through the first paper of the EPW code; https://www.sciencedirect.com/science/a ... via%3Dihub, where you can see the decay plots in Fig. 2.
Happy EPWing,
Hari
- Fri Mar 24, 2023 12:49 pm
- Forum: General discussion
- Topic: How many Wannier bands (nbndsub) we should consider for Eliasberg Formalism?
- Replies: 3
- Views: 12997
Re: How many Wannier bands (nbndsub) we should consider for Eliasberg Formalism?
Hi Shubham,
As long as you have all bands inside the Fermi window (ie. from -fsthick to +fsthick) and the Wannier functions are well decayed (please plot and compare your Hamiltonian and el-ph decay) it should not affect the Tc and SC gap.
Happy EPWing,
Hari
As long as you have all bands inside the Fermi window (ie. from -fsthick to +fsthick) and the Wannier functions are well decayed (please plot and compare your Hamiltonian and el-ph decay) it should not affect the Tc and SC gap.
Happy EPWing,
Hari
- Fri Mar 24, 2023 12:42 pm
- Forum: Running the code
- Topic: Negative value of superconducting gap
- Replies: 13
- Views: 35256
Re: Negative value of superconducting gap
Hi Shubham, The negative value of superconducting gap is not physical. However, we do not restrict the calculation based on the -/+ value of the superconducting gap, any numerical value is possible in the calculation. If the negative value is too small, that can the a numerical error. I recommend yo...
- Fri Mar 24, 2023 12:15 pm
- Forum: Running the code
- Topic: Zero superconducting gap after Padé continuation & memory
- Replies: 1
- Views: 1459
Re: Zero superconducting gap after Padé continuation & memory
Hi Huan Tran, First: It looks like your Pade calculation is not converged. I recommend you to decrease the value of "npade" (the default value is 90, https://docs.epw-code.org/doc/Inputs.html#npade) Second: The memory requirement depends mainly on number of k/q points, number of bands inside the Fer...