How about ibrav=0? -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Wed, Mar 10, 2010 at 4:59 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote: > mohnish pandey wrote: >> ? ? ? ? ? ? ? ? ? ?I want to get the results for surface >> reconstructions computationally, but the problem is as we have specify >> the "ibrav" i.e symmetry of the system the relax calculation only >> optimizes the structure within the given symmetry. > Not exactly, the relax calculation plays a role to find out an optimal > configuration from an initial configuration. > If you want to consider the surface reconstruction of given material, > you should build a supercell in that the defect or adatom can be existed. > > And how to form a supercell. Let see the previous archives of PW_forum > > Good luck > > Linh > > > > > -- > ----------------------------------------------------- > ?Nguyen Ngoc Linh, PhD Student > ?c/o: ? SISSA & CNR-INFM Democritos, > ? ? ? ?via Beirut 2-4, 34014 Trieste (Italy) > ?email: nnlinh at sissa.it > ?phone: +39 04 03787 319 > ?skype: ngoclinh84phys > ----------------------------------------------------- > "The physics is theoretical but the fun is real" > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
