[Pw_forum] from check_atoms : error #

[GAO Zhe]

Definitely, this error means that No.1 and No.2 atoms were at same or very close position. You'd better check your ATOMIC_POSITIONS instead of changing ibrav.
Without your "input" file, I cannot tell any thing detailed.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-09-17 19:57:19,"ramesh  kumar" <raamesh123 at rediffmail.com> wrote:
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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