[Wien] a question about Gmax and Rkmax in two system

[Peter Blaha]

>         I was dealing with TiAl system doped with one H atom, to get the H-induced bonding charge density, I must compare the system doped with  H atom and the pure system. Then  RMT, k-point,  Kmax, and Gmax should be the same for the two systems. For example, the system doped with  H: 100 k point, Ti RMT=Al RMT=2.0, Rkmax=3.5, Gmax=20, H RMT=1.0
> the pure system: 100 k point, Ti RMT=Al RMT=2.0, Rkmax=7, Gmax=20
> Is it right? Thanks in advance.

Looks ok. My only question would be: H in hydrides is different from H in
OH or CH bonds. In hydrides it is more like a H-, thus it is a fairly big
object. Is RMT 1.0 the biggest you can put?

GMAX specifies the Fourierexpansion of the charge density (and potential) in
the interstital. For systems with small H-spheres it turned out that one should
use values between 20-24 to have this series properly converged. (Usually
the standard GMAX is ok).



                                      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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