Have a look at http://www.wien2k.at/reg_user/faq/rkmax.html. If (say) with
an RMT for the N of 1.6 a RKMAX of 6.5 is good enough, then when you reduce
the RMT to 1.3 you can reduce the RKMAX to 6.5*1.3/1.6 = 5.28. This will
not give you precisely the same relative convergence, but is close.
Dear Wien2k mailing list,
I have a series of TiN and TiON amorphous-like structures where I have
some large differences in spheres sizes for N atoms. In most of the
structures the smallest N sphere is around 1.6-1.7, however in some I
have few N atoms with 1.3 (the structures should be OK, this
Thank you Laurence,
I was a bit worried because the FAQ you linked also says: "Of course
you should use identical Mg+O spheres for MgO and Mg(OH)2 for
consistency", so I was not 100% sure if keeping the same maximum K-
vector Kmax is enough.
Should I also increase lmax and lvns for the larger
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