[Pw_forum] from check_atoms : error #

ramesh kumar raamesh123 at rediffmail.com
Sat Sep 17 13:57:19 CEST 2011


Dear All

I am trying to make a tetragonal supercell with 32 atoms but got this error


from check_atoms : error #         1
     atoms #   1 and #   2 overlap!

I tried searching forum got the answer like because of the equivalent atom positions it shows the 
error. So i tried to use p1 space group (triclinic cell) but i am unable to get rid of the error. 
Anyboday faced this problem earlier please help me in this regard...

Thankyou

With regards

K. Ramesh Kumar
Research Scholar
Department of Physics
IIT-Madras
Chennai-600 036
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