Re: [SIESTA-L] lattice parameter of GGA

2009-06-16 Thread samtong
Dear sridhar, Yes, of course, the crystallographic units can not be used in siesta calculation (No symmetric in siesta!). 2009/6/16 Sridhar Neelamraju neelamraju.srid...@gmail.com I imagine siesta uses primitive (Wigner-Seitz)cell parameters whereas experimentalists prefer

Re: [SIESTA-L] lattice parameter of GGA

2009-06-16 Thread 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 GGA. The solid state in such materials is highly dependent on dispersion interactions like van der walls and london