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

[翠玉 耿]

Dear prof:
Thank you very much, and I will consider your suggest.
Best regards

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> 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
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


---------------------------------
Do You Yahoo!?
启用电邮帐号，领会雅虎通[身临其境聊电影]的动感魅力，还有网络摄像头+雅虎通收音机等你来拿
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030923/82ceb98b/attachment.html