Dear: I have encounter convergence problem in transiesta at larger bias (0.75V)
I have two questions. First is that, I search on the Internet and the mailbox of transiesta and find out that Nick Papior Andersen siad: 'You should check how the convergence is, try to increase the number of points on the non-equilibrium contour to increase accuracy. You could also start by adding a larger imaginary part and then later decrease it while increasing the number of points on the non-equilibrium contour.' I know 'increase the number of points on the non-equilibrium contour' is to increase the set of TS.biasContour.NumPoints. but I am wondering how to 'adding a larger imaginary part'? Second is that, in the mailbox Nick Papior Andersen also mentioned: 'your bias point resolution is very fine (dE = 0.0053 eV)' this sentence I thought is according to the sentence said by Alen H 'using 300 points for the non-equilibrium contour' so how comes the bias point resolution? hope somebody can help me with the problem. Thank you! -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE： +886 930287221(中華) GMAIL：[email protected] <[email protected]>
