[QE-users] Is superconducting Tc dependent on matdyn input?

[Fabio Costa]

Dear Lucas

The inputs nk1, nk2, nk3 and ndos are relevant to the phonon DOS calculation. As you saw in your tests, these inputs do not seem to affect the calculates critical temperatures. I also observed the same outcome in my calculations.

I'm not an expert, and hopefully, someone from the development team may explain this in a more technical way, if that is what you need. In my experience calculating superconducting Tc, it is clear that the most relevant inputs for reaching a converged result are the k-points mesh used in the pw.x calculation, and also the q-points mesh used in the ph.x calculation.

Hope I could be of any assistance.

Fábio Costa
Physics Institute
Federal University of Bahia
________________________________
De: users <users-bounces at lists.quantum-espresso.org> em nome de Lucas Francisco <lucash.francisco at outlook.com>
Enviado: quinta-feira, 11 de junho de 2020 16:47
Para: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Assunto: [QE-users] Is superconducting Tc dependent on matdyn input?

Greetings

While performing some tests on calculating superconducting Tc via interpolation using PHonon, I noticed that my final Tc results seemed independent from inputs of matdyn.x (nk1, nk2, nk3 and ndos).
Is this behaviour expected? How can it be that the Tc results do not depend on how dense the interpolated Q-grid is?

I would greatly appreciate some insight on this matter from the community.

Thank you

Lucas H. Francisco
"Gleb Wataghin" Institute of Physics
Brazilian Synchrotron Light Laboratory
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