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
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
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