Re: [SIESTA-L] TBtrans and broadening matrix
Hi, thank you very much for provided material! Kind regards, Aleksandar Tomovic -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
[SIESTA-L] TBtrans and broadening matrix
Dear all, I'm interested in finding the coupling of my device with the L/R electrode. In the paper "Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta" there is a sentence that says that tbtrans saves all scalar quantities ⟨Mj|Γ L|Mj′ ⟩. However, after reviewing TBtrans manual chapter related to projected transmission and sisl documentation on tbtprojncSileTBtrans, I was still unable to retrieve that information. I would appreciate any hints that you could provide. Kind regards, Aleksandar Tomovic -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] How to rotate translate or move molecule from one position to another?
Dear El-Abed, you can use Avogadro software (it is free) to rotate your molecule. The easiest way would be to select molecule, then use option add center of atoms, a usually copy coordinates to Origin, move center of atoms to 0,0,0 then return it to Avogadro, this step is because Avogardo rotates around origin. Kind regards, Aleksandar -- Aleksandar Tomovic Institute of Physics Belgrade Pregrevica 118, 11080 Belgrade, Serbia http://www.ipb.ac.rs/ On 2019-04-30 10:31, El-abed Haidar wrote: Good afternoon all, I am trying to use a new molecule below: and I would like sandwich it between the gold electrodes i have used in before. Relaxing the whole structure together after long time did not work. I have taken the alternative of relaxing the structure on its own. Then sandwich it directly onto the gold electrodes. My Problem is the molecule does not belong to the plane where it is suppose to be sandwiched: Both are in complete different positions. Does anyone know what one can do in this case? Any advice would be appreciated. Thank you! EL-Abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group | School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006
[SIESTA-L] Graphene transmission dependence on unit cell size
Dear all, my question is related to graphene transmission calculation using transiesta (currently I'm using siesta 4.1b4). I tried to obtain transmission for graphene sheet using geometry given in Figure 3a (https://www.beilstein-journals.org/bjnano/articles/6/164) using the same set parameters. However while i get the correct shape of the curve, my transmission value is n times higher, where n would be be number of zigzag unit cells contained in the given graphene sheet. If I use single zigzag unit cell I am able to reproduce the correct result. My question would be, is there a problem with my siesta installation or is there a parameter that I am missing the would give correct value of transmission. If neither is the case, what is the implication of this when i want to calculate transmission of graphene gap with a molecule (when i need to use larger graphene sheet like the one from Figure 3a). Kind regards, Aleksandar
