[Pw_forum] from check_atoms : error # : Problem solved

2011-09-18 Thread ramesh kumar 
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. Ramesh Kumar
Research Scholar
Department of Physics
IIT-Madras
Chennai-600 036
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110918/5b68228f/attachment.htm

[Pw_forum] from check_atoms : error #

2011-09-17 Thread mohnish pandey 
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 # 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
>
>   at Middle?>
> Treat yourself at a restaurant, spa, resort and much more with *Rediff
> Deal ho 
> jaye!
> *
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Regards,
MOHNISH,
-
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110917/dd93d07e/attachment.htm

[Pw_forum] from check_atoms : error #

2011-09-17 Thread 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"  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


Treat yourself at a restaurant, spa, resort and much more withRediff Deal ho 
jaye!
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110917/76715521/attachment.htm

[Pw_forum] from check_atoms : error #

2011-09-17 Thread ramesh kumar 
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
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110917/7c0bc34c/attachment.htm