[Wien] basis set size for oxygen crystal

[Laurence Marks]

> This would imply that simply rescaling the RKMAX ("RKMAX=8.0 for RMT=2.0
> corresponds to RKMAX=4.0 for RMT=1.0") yields a calculation that is
> effectively *less* accurate.

Yes, I am 99.9% certain that it is not a simple linear scaling. If it
was then with H and an RMT of 0.5 then RKMAX=1.75 would be good.

And, yes, I gave conservative values and what I did is only "to guide
the eye" rather than any attempt at a hard rule. However, it is a
reasonable first guess for convergence testing. Of course it might be
better to use a logarithmic fit or something else....life is short.

N.B., I would be a little careful about the convergence test as I find
that these typically show oscillatory rather than simple convergence.

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi