Is there any physical meaning for a negative transmission coefficient?No, always the negative transmission coefficient in ATK is an artifact or due to bugs.
t = nlread("file.nc",TransmissionSpectrum)[0]
values = t.transmission()
QuoteIs there any physical meaning for a negative transmission coefficient?No, always the negative transmission coefficient in ATK is an artifact or due to bugs.
I feel the magnitude of negative coefficients is relatively large so it may be better that you use DirectSelfEnergy or RecursionSelfEnergy instead of KrylovSelfEnergy.
ATK uses the Krylov method by default because it's faster, but sometimes it can give negative DOS or transmission, in which case you had better switch over to e.g. the RecursionSelfEnergy method.
To get the coefficients out in the new version is very easy, as proven by the fact that you have plotted the data already - so you have the numbers :) It's basically a matter ofCode: pythont = nlread("file.nc",TransmissionSpectrum)[0]
values = t.transmission()
then values will be a list data[n][e][k], where n, e, k are integers looping over the number of spins, energies and kpoints.
Should I use DirectSelfEnergy or RecursionSelfEnergy for the self-consistent calculation or just for transmission spectrum calculation after scf?In 0 bias calculation, the recursion method is used as default.