Query regarding TS.biasContour.NumPoints keyword
Hello,
I have a query regarding TS. biasContour.
I am running some tests on a Au-CO-Au structure using the following settings:
1. With TS. biasContour.
3. With TS. biasContour.
Tests 1 and 2 gave me very similar I-V results (i.e. 5.00000000E-01 4.51745599E-06 ; 5.00000000E-01 4.52008816E-06). Similarly, I got very similar results for tests 3 and 4 (1.00000000E+00 1.93833341E-05
1.00000000E+00 1.93752652E-05) .
Another test (#5) was run with TS. biasContour.
I have the following questions:
1. In one of the questions asked in this forum, you had asked to set this value = V/0.01 (for older versions). However, since I am not observing any difference in my results, should I just stick to one value (say 20) for all my calculations at different biases (voltages from -0.1 to +5)
2. Can it be said that as long as we do not see any error/warnings in the output files related to contour points and if scf convergence criteria is met, I can continue using one value of TS. biasContour.
3. Also, if TS. biasContour.
Thank you,
Sam
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- Nick Papior
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