[Pw_forum] QE & Xcrysden

[Ngoc Linh Nguyen]

naphtaly moro wrote:
> Dear Re: Ngoc Linh Nguyen, Giovanni Cantele & Sebastijan Peljhan
>
> I am working on the various phases of GaAs. at normal conditions, GaAs
> assumes a Zincblende structures fcc ibrav=2, as pressure increases it
> assumes Rocksalt structure and then assumes a CsCl structure which is
> bcc ibrav=3 that is why my input as i posted it. Can you advice me
> further?
>   
I see, let put ibrav = 1 simple cubic, the primitive vector will be (0.5 
0.5 0.5).

You will see a right CsCls structure for GaAs.

Linh

> Regards
>   
p/s You should reply the answer or question belong to thread, don't 
reply all the questions of a day. Many thanks.



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