[QE-users] LO-TO splitting for Phonon DOS

Lorenzo Paulatto paulatz at gmail.com
Tue Sep 22 16:30:10 CEST 2020


> 
> Moreover, I've noticed that, even though I've set epsil = .false. for 
> the phonon calculation for a metal, the ph.x code seems to calculate a 
> (wrong) dielectric tensor if ldisp = .true.
Yes, quite annoying but I have gotten around to fix it. You can do a 
dispersion calculation with start_q=2 and then do Gamma separately, or 
depending on the value of your time vs. CPU time, you can just remove 
all the dielectric information from the dyn1 file with any text editor.

cheers

-- 
Lorenzo Paulatto - Paris


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