[Pw_forum] This is a supercell, fractional translations are disabled

[Paolo Giannozzi]

On Tue, Jun 9, 2015 at 6:58 AM, Anjali Singh <anjalisinghromi at gmail.com>
wrote:

>
> Found symmetry operation: I + ( -0.5000  0.0000  0.5000)
>      This is a supercell, fractional translations are disabled
>
> But I am doing calculation for bulk not for supercell.
>

this is what you think. The code finds a fractional translation for symmetry
operation I (the identity) and thinks otherwise. Look at your structure and
you will find that it is invariant with respect to translation (-1/2,0,1/2)
(don't remember if in cartesian or in crystal units)

Paolo

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