[Pw_forum] Convergence Not Acheived

Mofrad, Amir Mehdi (MU-Student) amzf5 at mail.missouri.edu
Sun Dec 13 00:52:16 CET 2015


Dear all Quantum Espresso users and developers,


I want to do a geometry optimization on Sodalite. My problem is that apparently after 100 iterations it does not converge and the run stops. I attach my both input file and output file. Any help would be unconditionally appreciated.


Best,


Amir M. Mofrad

University of Missouri
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