[Wien] C1 space group
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Fri Mar 14 14:59:25 CET 2014
> Thank you very much for your email! What I have done is first xnn,
> x sgroup, select yes to accept the proposed C-centered monoclinic
> structure; and then x symmetry, copy struct_st, and finally x
> lstart .
> When I set default -6, yes it show the same as you wrote. But when
> I set the Ry value from -10 to -12, it always show the information
> below. there is still CORE electrons leak out of MT-sphere.
Is your case.struct really OK? Perhaps there is the usual bohr/angstrom
confusion? If your atoms are incorrectly close to each other, setrmt
will make inappropriately small spheres, with strong leakage as a
consequence.
Inspect your distances in case.outputnn, and compare with what you expect.
Stefaan
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