salman.zarrini at tu-darmstadt.de
Tue Oct 15 12:22:12 CEST 2013
Dear Wien2k user,
I would be appreciated if anybody could answer two below questions
concerning to the muffin-tin radius(RMT):
1. The RMT should be usually reduced for some percent in surface
relaxation(MSR1a) as we know, however, for a correct comparison of
some physical properties(surface energy, work function...) between a
relaxed and unrelaxed surface(to see the relaxation effects), if a new
scf should be again done for the relaxed one with original RMT?
2. I was wonering if the physical properties (surface energy ...) of
two different surfaces of a solid, let say Ni3B(110) and Ni3B(101),
are comparable if different RMT have been used in their calculation?
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