Hi, Den ons. 26. jun. 2019 kl. 22.02 skrev Fazle Subhan <[email protected]>:
> Dear Dr. Nick > > Previously I work on some nanoribbons for calculating the I-V curve where > I simply use k-points along the z-direction. Therefore in the P.TRANS file > I get only one k point (means is it due to the one dimension case?) > What you have to consider is how the system WITH self-energies is physically perceived. When attaching semi-infinite leads you are effectively removing a periodic direction. I.e. there is no need for *any* k-points along non-periodic directions. With this explanation you should be able to generalize for *any* system. > Now, I calculate the IV curve of a sheet, where I also consider the > y-direction beside z-direction and therefore I have 2 k points. Again I > want to ask that is due to 2 directions? > > My next question is about the .TRANS file > > In my previous cases (for ribbons), I simply calculate the bias dependent > DOS results from the .TRANS file, but here in case of the sheet can I apply > the same concept or I have to calculate the bias dependent DOS results from > the .TRANS file for both k-points? > You always have to converge your results in terms of k-point resolutions. Always! > Please guide me in this regard. I also read the same questions on the > siesta forum but could not find an answer. > > Thanks in advance > Regards > Fazle Subhan > PhD Student > Deptt.of Physics > Pukyung National University > Nam-gu Busan, Korea > -- Kind regards Nick
