[Pw_forum] for help inGaAs

[Eyvaz Isaev]

Dear anonymous QE user,

Next time when you put a question, please provide your
affiliation as it is accepted in this forum.

Bests,
Eyvaz.
 
--- ¹Ë³½½Ü <archygu at hotmail.com> wrote:

> 
> Dear pwscf users,
> i want to calculate the spin Hall Effect in hole
> doped GaAs.
> however,we do not know how to set atomic positions.
> for example,in the GaAs system scf calculation ,
> I set the atomic position as follows:
> Ga 0 0 0
> As 0.25 0.25 0.25
> but how can I do if I want to add two vacant( 0.5
> 0.5 0.5) (0.75 ,0.75 0.75) in the GaAs scf
> calculation?
> 
>
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-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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