[Pw_forum] problem with soc+electric field calculations

[Thaneshwor Kaloni]

Dear Professor,

Thank you very much for prompt response.
Yes, I am using version 4.3.1 and I will check and let you
know with version 4.3.2.
Mean time I will try to run the jobs with tefield instead of lefield
and let you know.

Thank you again

On Mon, Jun 25, 2012 at 4:29 PM, Gabriele Sclauzero
<gabriele.sclauzero at epfl.ch> wrote:
> Dear Kaloni,
>
> I am trying to calculate the electronic structure of silicene with
> soc+electric field,
> but it does not work. The scf calculation abort without showing any
> error
>
>
> Are you sure? Which version are you using?
> From 4.3.2 on you should get an error message telling you that Berry phase +
> noncollinear calculations have not been implemented yet.
>
> but nscf
> calculation running well.
>
>
> This does not mean that the nscf results are correct.
> The previous scf calculation must have been completed without any error to
> ensure this.
>
> Since your system is two-dimensional, you can add an external electric field
> (perpendicular to the surface) using the sawtooth potential (tefield instead
> of lefield).
>
>
> GS
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
>
>
>
>
>
>
>



-- 
Best regards, Kaloni
Web page:
http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238