Ezad Shojaee wrote: > we have obtained exactly 4 times grater in energy and 4 times smaller > in cell volume compared to the original FCC one. when the structure > seems to be right in the energy calculation, what may cause the problem? > and beyond the converging prob, what do you expect of the frequencies > to be, compared to the FCC one? like for example you expect the total > energy to be 4 times grater? should there be any relation between the > freq's in the SC and FCC one? which physical quantity should be the same? what are the q-points in the 2-atom BZ that map into the Gamma-point of the supercell ?
Stefano de Gironcoli - SISSA and DEMOCRITOS > Thanx > Ezad Shojaee - Tehran University > > ------------------------------------------------------------------------ > Connect to the next generation of MSN Messenger Get it now! > <http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
