[Wien] RMT

Salman Zarrini 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?

Best regards,


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