[QE-users] Convergence of calculating Hubbard parameters from DFPT

Christoph Wolf wolf.christoph at qns.science
Mon Sep 23 03:34:17 CEST 2019


Dear Gaoxue,

I cannot see the attached output but I was wondering what range of alpha
you were using? In my experience small alpha ranges give very reliable
linear responses and they do not change the resulting U by more than the
uncertainty from inversion.

HTH!
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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