Hi, Simply add this to your fdf file:
ForceAuxCell true Den fre. 28. jan. 2022 kl. 22.01 skrev Chong Wang <ch-w...@outlook.com>: > Dear siesta developers, > > > > I am trying to read HSX file and calculate corresponding band structure > myself (because I need wave function information). The HSX file is > generated with a gamma-point-only scf calculation, and thus it is necessary > to do some modification to the `xij` variable. > > > > For example, suppose I have a ten-atom chain: > > 1-2-3-4-5-6-7-8-9-10 > > > > A gamma point calculation will introduce hopping between atom 1 and atom > 10 (<1|H|10>) due to periodic boundary condition. To calculate band > structure, it is necessary to realize the hopping is across the cell > boundaries. Currently, `xij` is the vector pointing from 1 to 10 in the > home unit cell: > > 1-------->10. > > Some modification is needed such that it points to the left side of the > unit cell: > > 10<-1-2-3-4-5-6-7-8-9-10. > > > > I can do this modification myself, but I guess there is already a > subroutine in siesta that does this trick. Where is it? > > > > Best > > Chong Wang > > > > -- > 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/)
