Dear transiesta users: In transiesta *.TSDE calculation,the max cycles is decided by MaxSCFIterations too? And the DM.MixingWeight,DM.NumberPulay are suitable for transiesta *.TSDE calculation?So if I set MaxSCFIterations not big enough,the *.TSDE will not get real convergence.But at this time transiesta will go on to calculate *.TSHS as *.TSDE has already got convergence? But if *.TSDE not get real convergence,is *.TSHS worth to trust? If not, I must restart the transiesta calculation use the previous *.TSDE as a initial *TSDE in *TSDE calculation. Am I right? So when I do tbtran calculation ,I must check whether *.TSDE convergence? Can anyone tell me whether I am right? Thanks in advance! 2010-05-08
Guangping Zhang
