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:

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:
Some modification is needed such that it points to the left side of the unit 

I can do this modification myself, but I guess there is already a subroutine in 
siesta that does this trick. Where is it?

Chong Wang

SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (

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