[Pw_forum] QHA calculated error !

[lucking-pine]

Hi, Paolo
   Thanks for your help.I understand now.
Bests
Pine

2011/9/9 Paolo Giannozzi <giannozz at democritos.it>

>
> On Sep 9, 2011, at 12:42 , lucking-pine wrote:
>
> > Zn Zn O O.
> > But the phdos.in of AlAs of example is
> > Al As,
> > and is not
> > Al Al As As.
> > Why?
>
> wurtzite ZnO? 4 atoms per unit cell. Zincblende AlAs?
> 2 atoms per unit cell. What does the code expects in
> input?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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