Hi Julia, you have set "nstep = 1" which means that the code just performs one step of ionic relaxation. Thus, the output geometry is "the same"... Try increasing nstep.
Regards Thomas On 01/31/2014 05:41 PM, jbobak wrote: > Hi, > > Thank you so much for the quick response. I believe the coordinates are > exactly the same. My output is copied below. It is long, but I'm still too > new at this to know which parts are most important for you. > > Thank you again, > Julia > >> 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 -- Dr. rer. nat. Thomas Brumme Institut de Min?ralogie, de Physique des Mat?riaux, et de Cosmochimie Sorbonne Universit?s - UPMC Univ Paris 06 4 Place Jussieu 75005 Paris Tel: +33 (0) 1 442 77204 email: Thomas.Brumme at impmc.upmc.fr
