[Pw_forum] vc-relax (not orthogonal operation)

[Paolo Giannozzi]

On Mon, Sep 28, 2015 at 11:03 PM, Sohail Ahmad <sohailphysics at yahoo.co.in>
wrote:


>   cell_dofree = 'xy'
>

you cannot use this option: it breaks hexagonal symmetry.

Paolo

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