Dear All
Thankyou very much for all the replies. the problem about overlap of atoms is
solved. That was a
input file mistake instead of crystal i used alat. And instead of elongate c
axis i wrongly made
a axis to elongate thankyou for all the suggestions.
with regards
ramesh
With regards
K.
Dear Ramesh!
Visualize the structure with Xcrysden. You may be figure out the problem by
yourself.
On Sat, Sep 17, 2011 at 5:27 PM, ramesh kumar 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 #
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,"rame
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 gro
