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Topics - alokrs

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my zero bias calculation for both parallel and anti-parallel configuration, as well as finite bias 0.05v calculation for parallel configuration, converges well, but when I do 0.05V calculation for anti-parallel geometry, the calculation doesn't converge at all. I have used the zero bias calculation as the initial state for the finite bias 0.05V calculation and damping factor 0.05, history steps 12. I have attached my script file for your reference.

I am trying to calculate IV curve fore MTJ .  The calculation is not converging after bias of 0.4V. I have used DZP basis set for all the elements and have kept damping factor to 0.05.

My IV curve calculation is not converging after bias of 0.2V. In device structure, I have a substitutional doped Cr atom in cental region(3 layer of MoS2). Calculation with no doping is converging well but not with doped structure.

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