Hi,
I just wish to note that in all the cases I have treated SIESTA produces
band gaps much larger than
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.
- Mensaje original -
De: "Roberto Guerra"
Para: siesta-l@uam.es
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
Hi,
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
Hi all.
Just a comment: a norm conserving LDA pseudo with plane waves (without any
semicore states, nonlinear core correction) nor spin orbit coupling should
give a semimetal for the Ge.
Which flavour of pseudo are you using for Abinit?
Thanks Federico.
> Hi Riccardo
>
> We have same kind of pro
Hi Riccardo
We have same kind of problem/observation. We are using Siesta with LDA (DZP
basis) and it produces an indirect band gap of 0.70 eV. We have also tested
with plane waves basis using Abinit (cutoff = 95 Ry) and found 0.58 eV.
Chelikowsky et el. (PRB, 40, 1989) using plane waves report an
On 06/02/2014 15:56, Riccardo Rurali wrote:
On 2/6/14 4:00 PM, Hela Ouali wrote:
On 06/02/2014 15:43, Riccardo Rurali wrote:
Dear Siesters,
I am having trouble with Ge in LDA with Siesta.
As is well-known, Ge is a pathological case within DFT-LDA: the gap
shrinks so much that is becomes negat
On 2/6/14 4:00 PM, Hela Ouali wrote:
On 06/02/2014 15:43, Riccardo Rurali wrote:
Dear Siesters,
I am having trouble with Ge in LDA with Siesta.
As is well-known, Ge is a pathological case within DFT-LDA: the gap
shrinks so much that is becomes negative, i.e. Ge is metallic in LDA.
However, I'
On 06/02/2014 15:43, Riccardo Rurali wrote:
Dear Siesters,
I am having trouble with Ge in LDA with Siesta.
As is well-known, Ge is a pathological case within DFT-LDA: the gap
shrinks so much that is becomes negative, i.e. Ge is metallic in LDA.
However, I'm having problems in recovering this
Dear Siesters,
I am having trouble with Ge in LDA with Siesta.
As is well-known, Ge is a pathological case within DFT-LDA: the gap
shrinks so much that is becomes negative, i.e. Ge is metallic in LDA.
However, I'm having problems in recovering this behavior with Siesta and
I get gaps of 0.4-
