Dear QE users, I am trying to relax WS2 in quantum espresso (QE) by taking elongated cell along c-axis to decouple the periodic images. But the calculations are not converging. The same is happening when I am trying to relax MoTe2 (Molybdenum ditelluride).
The calculations are converging when I am not taking elongated along c-axis. I am attaching the input file with the mail. Please help me in this regard. Thank you, Ankit Sirohi
WS2M.in
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