[Wien] Choice of RKMAX and GMAX

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Mon Nov 24 11:13:01 CET 2003


> 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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