RE: [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation?

Thanks. That’s exactly what I needed. Chong From: Nick Papior<mailto:nickpap...@gmail.com> Sent: Saturday, January 29, 2022 1:04 PM To: siesta-l<mailto:siesta-l@uam.es> Subject: Re: [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation? Hi, Simply add

Re: [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation?

Hi, Simply add this to your fdf file: ForceAuxCell true Den fre. 28. jan. 2022 kl. 22.01 skrev Chong Wang : > 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 >

[SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation?

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