Re: [SIESTA-L] lattice parameter of GGA

Dear Ney, The system is organic crystal. You mean it cannot be calculated with GGA? 2009/6/16 N H > Well ... > > I dont have much information about your system ... Is it a molecule? Or a > polymer maybe? > > Anyway ... I dont know if it makes much sense calculating organic solids > with GG

Re: [SIESTA-L] lattice parameter of GGA

Well ... I dont have much information about your system ... Is it a molecule? Or a polymer maybe? Anyway ... I dont know if it makes much sense calculating organic solids with GGA. The solid state in such materials is highly dependent on dispersion interactions like van der walls and london for

Re: [SIESTA-L] lattice parameter of GGA

Dear sridhar, Yes, of course, the crystallographic units can not be used in siesta calculation (No symmetric in siesta!). 2009/6/16 Sridhar Neelamraju > I imagine siesta uses primitive (Wigner-Seitz)cell parameters whereas > experimentalists prefer crystallographic units. Could someone else

Re: [SIESTA-L] lattice parameter of GGA

I imagine siesta uses primitive (Wigner-Seitz)cell parameters whereas experimentalists prefer crystallographic units. Could someone else confirm the same please? 2009/6/16 samtong > Deal all, >Attached is the .fdf file. >The Pseudopotencial and basis sets of C, H, O, N, S in the system a

[SIESTA-L] lattice parameter of GGA

Deal all, Attached is the .fdf file. The Pseudopotencial and basis sets of C, H, O, N, S in the system are downloaded from siesta website. But the calculated lattice parameters are almost doubled than experimental value. Could anyone tell me where i am wrong? Thank u very much. Chales dcs