Thank you again for the reply For question 2 isn’t it defined as Ky and Kz so I’m not sure I get your point that it is fine For question 3 if our electrodes like our system are skewed ( direction of transport interested are a2 and a3) are we allowed to say a2 a3 ? If not what does a3 only mean for a skewed system? In other words how would transport take place in a skew system while specifying only one direction especially one would be mostly interested to cover Thank you for your time really appreciate it El abed
Sent from my iPhone On 12 Dec 2019, at 8:16 am, Nick Papior <[email protected]<mailto:[email protected]>> wrote: Den tir. 10. dec. 2019 kl. 22.04 skrev El-abed Haidar <[email protected]<mailto:[email protected]>>: 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/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
