Well, it was 20 years ago when I did such RMTA calculations and I cannot
really remember all details.
For the phase shift you have to look up the formulae and also for N1(1)
I do at the moment not fully understand the details as given in the
paper you cited.
But for sure, all those quantities can be obtained with some
modifications in atpar.f, which is part of lapw1.
My most severe problem: In the paper you quote, the DOS is clearly a DOS
of an insulator. And thus N(EF)=0, and NO superconductivity. I do not
understand how they come to a finite N(EF).
If superconductivity was measured experimentally, it must be due to
non-stoichiometry (vacancies,..), which makes it a metal.
I just see that the experimental paper even has a Sr3-xSnO formulae in
the title.
Am 18.08.2022 um 16:15 schrieb zhouchao via Wien:
Dear Users of Wien2k
I want to continue to ask about the calculation of electron ion
scattering matrix element < I^2 >. As I can find some details in the
https://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant.
But I still have some problem.
1.What is the atpar.f? Need to recompile lapw1, or is it just an input
file？
2.As can be described by RMTA, the WIEN2K OUTPUT can get what
quantities？ What are the quantities that still need to be
calculated？The quantity required is:δl,Nl,Nl(1),EF,N(EF). The EF,N(EF)
and Nl may easily get from DOS calculation. But how to get Nl(1) and δl.
As the fomula can be described in
https://doi.org/10.1016/j.jallcom.2017.09.299.
Zhou Chao
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