[DFTB-Plus-User] cylindrical gate set up

Xiaobao xiaobaojsyz at 163.com
Tue Apr 2 22:23:22 CEST 2013


Anyone know how to set up a cylindrical gate? I referred the manual, it says now Planar gate is allowed, however, when we check the source code, seems there is some way to set up a cylindrical gate and also there are already some work used cylindrical gate. I would be very appreciated if you can give some idea. My current try is:
 Gate = Cylindrical{
    GateLength [Angstrom] = 10.0
    GateRadius [Angstrom] = 18.0
    kappa = 3.9
    InsulatorLength [Angstrom] = 20.0
    GatePotential [eV]= 0.001
but the runs are not converge. If I remove this part, then it converges well. I have tried to vary the radius and length, but it did not help. I am guessing there is something wrong with gate setup. Thank you for your help!
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