Three comments:
RMT consistency is in particular important for total energies. If you
compare the energy of 2 phases and their energy difference is just a few
mRy, make sure you really have consistent RMTs and RKmax. Since the
scaling with RKmax is not perfect, it might be wrong enough to
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
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.
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