Hi Thomas, You're absolutely right. I thought I had set it for default (50), but that must have been since I ran that calculation. Thank you so much.
Julia > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
