[QE-users] SCF convergence Problem

[Rameswar Bhattacharjee]

Hello everyone,

I have a question concerning the SCF convergence problem in a system
that includes an aromatic chain. Currently, I am encountering issues
with SCF convergence when I don't use any smearing. Unfortunately, I
am unable to employ smearing for specific reasons and need to achieve
convergence without it. It seems that the system possesses a band gap
that is extremely close to zero, which may be causing this problem. I
would greatly appreciate any suggestions to help resolve this issue.

Thank you.
Rameswar
-- 
Rameswar Bhattacharjee
Department of Chemistry
Georgetown University
Washington, DC 20057