[Pw_forum] metallic BP?

[Paolo Giannozzi]

On Dec 3, 2011, at 9:39 , giacsport at libero.it wrote:

> The structure is the experimental one I found from a previous paper
> and it was optimized with Gaussian PBC

are you sure? it yields very high forces and a very large stress.
It also has just 2 symmetries.

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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