It's also ok with the cell-parameters of only either cubic or hexagonal. So I prefer using supercell then putting ibrav=0 Linh
Duy Le wrote: > 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 >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- 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"
