[Wien] Choice of RKMAX and GMAX

[Peter Blaha]

> When H is present in the system it says in the userguide that RKMAX can be between 3-5. Is this also true for a supercell in which there are only H atoms on one side of the slab, and none in the bulk. Also what GMax would you recommend

This is true for all systems where you choose RMT of H about half of that of
the other atoms.

Use a large GMAX (20)!

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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