[Wien] calculation of electron-phonon coupling constant

zhouchao 994646659 at qq.com
Thu Aug 18 16:15:11 CEST 2022


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220818/56544ed9/attachment.htm>


More information about the Wien mailing list