On Tue, Jun 9, 2015 at 6:58 AM, Anjali Singh <[email protected]> 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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