Dear Tram Bui, Il giorno 23/nov/2011, alle ore 06.05, Tram Bui ha scritto:
> Dear QE Users, > I have an scf calculation on a zinc blend system with k-mesh 3x3x3 > (automatic). And I obtained a G-vector value of around 120,000. Would anyone > please give me some information on what the G-vector value represents? This value tells you how many elements are included in the plane waves basis set that is used to expand the wavefunctions. Each G vector identifies a distinct plane wave function. The higher the number of G vectors, the more computationally expensive your calculation will be. > and is there a relationship between the k-point and G-vector? Indirectly, yes. But the total number of G vectors should depend only very slightly on the chosen k-point mesh. On the other hand, it has a very strong dependence on the kinetic energy cutoff and on the cell size. I'm sure you'll be able to find more information by searching here: http://www.quantum-espresso.org/learn.php. HTH GS > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111123/aa6c35b9/attachment.htm
