[Pw_forum] QHA calculated error !

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222