Den tor. 12. dec. 2019 kl. 22.06 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>:
> 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 > I don't understand what you mean. :) A k-point is a k-point in Siesta AND in TranSiesta. However, there is no need for k-points along semi-infinite directions since the electrodes take care of the periodicity. > 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 > You can't define transport to be aligned with 2 lattice vectors. You can ONLY define transport along a single lattice vector. But this lattice vector may have components along each of the 3 Cartesian directions. > Thank you for your time really appreciate it > El abed > > Sent from my iPhone > > On 12 Dec 2019, at 8:16 am, Nick Papior <nickpap...@gmail.com> wrote: > > > > 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/) > > > -- > 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/)
