Topics

1

General Questions and Answers / scf convergence for finite bias device calculation

« on: February 4, 2021, 10:30 »

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.

2

General Questions and Answers / IV curve calculation did not converge after 0.4v bias

« on: May 26, 2019, 07:14 »

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.

3

General Questions and Answers / I_V curve calculation did not converge after 0.2V bias

« on: October 31, 2018, 14:02 »

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.