[Wien] A question for FLAPW used in grain boundary (GB)

[翠玉 耿]

Dear all:

Is there anyone who has experience to deal with grain boundary using FLAPW? From the reference PRB 60, 7149(1999), they investigated Ni grain boundary by means of FLAPW, The two-dimensional lattice constant was chosen to be 6.64 a.u., so the (210) interlayer distance is therefore 1.48 a.u., and from FIG.1. (page 7150) we can easily see that the NN-dist for atom2 is 2.96 a.u., while MT radii for Ni was chosen as 2.0 a.u. in this reference. 

I just wonder how could they do that, I really don’t understand. You see, when we select model like that and execute x nn, then RMT(2)=2.0 And RMT(2)=2.0, SUMS To 4.0 should GT. NN-DIST=2.96, there would be error in outputnn. How could they do that? Maybe they just decrease RMT(2)? I have no idea. Any comment is welcome. Thanks in advance.

 

Best wishes 




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