On Tue, 2014-11-04 at 23:12 -0800, Navaneetha Krishnan wrote: > I am trying to calculate the IFCs for a FCC lattice (Al) for a few > nearest neighbours. I was following a set of threads, which led me to > this one : > > http://www.democritos.it/pipermail/pw_forum/2009-August/013613.html
> Could someone elaborate on the statement (in this webpage), > "Notice also that the force constant grid is written as these were > periodic ... > so in a 4x4x4 grid R(1,1,1) = 0, R(2,1,1,) = a1, and R(4,1,1)=-a1"? > > More specifically, what is R(3, 1, 1) in this case? 2*a1 Paolo > Thanks a lot! > -- > Navaneeth > Caltech > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
