[Pw_forum] Geometry optimization generates same coordinates

[Paolo Giannozzi]

On Thu, 2014-01-30 at 14:55 -0800, jbobak wrote:

> I am trying to do a geometry optimization of a molecule 
> sitting on the surface of graphene using Espresso 5.0.3. 
> The optimization seems to run correctly, it converges and 
> I get no errors, but the Final Coordinates it generates 
> are always the same as the input coordinates. 

"exactly the same", or "almost the same"? the latter is 
likely the correct result. It would be useful to see your
output

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222