Re: [Wien] How to approximate the <I^2> value from wien2K

Thank's for the nice summary. It contains a lot of hints how to proceed and calculate the necessary quantitites. It would be very valuable if one of the users who is interesting in these quantities contributes his scripts/modifications/workflow to make them generally available. Peter Blaha

Re: [Wien] How to approximate the <I^2> value from wien2K

Dear Dr. Gavin, thank you very much for the valuable information. thanks, On Wed, Feb 28, 2018 at 10:36 AM, Gavin Abo wrote: > As far as I know, WIEN2k still does not include a package to calculate > [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >

Re: [Wien] How to approximate the <I^2> value from wien2K

As far as I know, WIEN2k still does not include a package to calculate [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14478.html ]. For WIEN2k calculations, I have seen calculated with the Gaspari-Gyorffy formula [ https://doi.org/10.1016/j.jallcom.2017.09.299

[Wien] How to approximate the <I^2> value from wien2K

Dear Wien2k, the electron-phonon coupling can be calculated by using the formula *Lambda=(Eta)/(m)*, Here Eta is Hopefield parameter and can be written as *Eta= N(Ef)**, Here N(Ef) is total density of states and is the square of electron-phonon matrix element over fermi surface.