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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
