[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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