[Pw_forum] Example07

[W2AGZ]

To the PWscf Community:

 

Example07 is a tutorial on the use of pw.x and ph.x to calculate the
Eliashberg parameters of a simple superconductor, in this case aluminum,
whose transition temperature is approximately 1.2 K in bulk under ambient
pressure and zero applied magnetic field.

 

Paragraph 1) of the README file contains the rather cryptic comment with
respect to the use of a 16 x 16 x 16 MP grid in an scf calculation
preparatory to calculating subsequent el-phon coefficients, "Note that the
k-point grids used here are NOT dense enough for a serious calculation!!!"

 

In the context of Example07, then, what would, with respect to the size of
MP grids, including nq-vectors, basis set size (ecutwfc), and respective
convergence thresholds, constitute a "serious calculation?"  Has such a
calculation of the Eliashberg parameters of aluminum using QE been published
(I am aware of Wierzboska's paper on Nb)?

 

Thanks, -Paul

 

Paul Grant

W2AGZ Technologies

Staff Associate, JPL-NASA

www.w2agz.com

w2agz at w2agz.com

 

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