The two versions (4.0 and 4.1) have diverged, greatly. Hence energies cannot be compared between the two. There are a variety of reasons for this, one is the choice of reference (ts-Vha as printed out in the output) which has changed, another is the precision of the contours and their integrands.
2017-03-14 12:53 GMT+01:00 Zara Nosh <[email protected]>: > Dear all, > > The total KS energy of transiesta calculations in each biases, when we use > version 4.1 and version 4-0 are different. Also the energy evolution vs > bias voltage is not same. > However the calculated current is same as each other. > > Would please any one explain, the reason of the energy differences? > > I converged energy of each bias against convergence parameters in > transiesta4-0 and use ts2ts command to create the input file for the new > version. > > Thanks in advanced, > Zara > -- Kind regards Nick
