On Jun 25, 2009, at 7:59 , ambavale sagar wrote: > I have heard that if energy origin is arbitrary (e.g. in siesta code)
in all codes asuming periodic boundary conditions > then one have to use a common reference to compare > the levels of different calculations. For this purpose one > can use e.g. take a hydrogen molecule 10 ? away from > the slab or molecule, whose bonding orbital can be taken > as reference. yes, this is a simple way to find a common alignment Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
