[Pw_forum] problem with soc+electric field calculations

[Gabriele Sclauzero]

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







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