Den tir. 10. dec. 2019 kl. 22.04 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>:
> Good evening > I was just wondering if we have a unit cell with skew vectors ( c vector > for example having y and z components) I have the following TRANSIESTA > questions: > This is only possible in 4.1 and beyond. > 1- Based on siesta mail usually I usually define the k points as 1 1 100 > Should I change it for skewed systems? I tried to look for the answer in > the manual but it does not seem to give in depth on that. > No, a lattice vector is still a lattice vector. So this should be fine. > 2- May I know the difference between k points in a siesta run vs a > transiesta run? I really want to know the in-depth understanding behind > both. > They both mean the same thing. However, in a transiesta run k-points along the semi-infinite direction has no meaning (the self-energies are semi-infinite by definition). > 3- Which block in the siesta input file identifies the direction of the > bias voltage ? Is there much more in depth to that? > In 4.0 it is always the third lattice vector. In 4.1 it is determined from the semi-infinite directions of the electrodes. If they are parallel there exists a unique transport direction. > Thank you and looking forward to all replies > El abed > > Sent from my iPhone > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
