Author Topic: I_V curve calculation did not converge after 0.2V bias  (Read 2605 times)

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Offline alokrs

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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.

Offline Ulrik G. Vej-Hansen

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Re: I_V curve calculation did not converge after 0.2V bias
« Reply #1 on: October 31, 2018, 14:07 »
Please see our guide regarding convergence of NEGF calculations: https://docs.quantumwise.com/technicalnotes/negf_convergence_guide/negf_convergence_guide.html

Offline alokrs

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Re: I_V curve calculation did not converge after 0.2V bias
« Reply #2 on: October 31, 2018, 14:31 »
I have followed the above mentioned guide. I have used equivalent bulk method also, k-point along C direction is 141. you can have a look at the attached input script for detail inputs given by me. If anything wrong please suggest. I have observed that charges build up near the electrode(lower index atom and highest index atoms). please suggest for improvement.

Offline Ulrik G. Vej-Hansen

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Re: I_V curve calculation did not converge after 0.2V bias
« Reply #3 on: December 3, 2018, 13:31 »
Could you please post also the log-file? Which version are you using? My guess is that you need slightly longer electrodes.
« Last Edit: December 3, 2018, 13:37 by Ulrik G. Vej-Hansen »