----- Mensaje original ----- De: "Roberto Guerra" <[email protected]> Para: [email protected] Enviados: Domingo, 9 de Febrero 2014 11:43:45 Asunto: Re: [SIESTA-L] problem with Ge in LDA with Siesta
> I just wish to note that in all the cases I have treated SIESTA produces > band gaps much larger than other plane-wave codes. > For example SiO2 LDA band gap is about 7eV in SIESTA and 5.5eV in ESPRESSO. > Maybe this is related to the SIESTA method itself, or to a non-trivial > choice of the basis set. I have no experience with SiO2, but Si, as long a you use a good basis, you can reproduce the plane-wave bang-gap. Riccardo
