Hello Everyone, I'm trying to geometry optimize graphene on Cu (111) surface using LDA pseudos. At the 0th CG step the max constrained force is around 7 eV/A but at the 1st CG step it increases to to more than 1000 eV /A. I'm not quite sure why there should be such a large change. I also tried Broyden (One thread on the forum says broyden is more stable than CG) instead of Cg but the result remains the same. Please can someone explain why the maximum force should change so abruptly. Also what would be a good way to optimize such a structure?
My input files are attached. Regards, Juzar Thingna Department of Physics, Center for Computation Science and Engineering, National University of Singapore. "I almost wish I hadn't gone down the rabbit-hole ---and yet---and yet--- it's rather curious you know, this sort of life!" Alice
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