[QE-users] hp.x calculations not converging
Poonam Kaushik
poonamkaushik40 at gmail.com
Mon Sep 21 05:44:20 CEST 2020
Dear Experts,
I am trying to calculate the U parameter for FeS. My scf calculations
converging successfully, I am facing converging issue in hp.x calculation.
I am attaching here my input and output files.
https://drive.google.com/drive/folders/1RyQLoedvST6bdxciqJ6w9qWybrLj_-_Z
I'll be very thankful for any help and suggestions.
Thanks and regards,
Poonam Sharma
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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