<DIV>Dear prof:</DIV>
<DIV>Thank you very much, and I will consider your suggest.</DIV>
<DIV>Best regards<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">> 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<BR>> the pure system: 100 k point, Ti RMT=Al RMT=2.0, Rkmax=7, Gmax=20<BR>> Is it right? Thanks in advance.<BR><BR>Looks ok. My only question would be: H in hydrides is different from H in<BR>OH or CH bonds. In hydrides it is more like a H-, thus it is a fairly big<BR>object. Is RMT 1.0 the biggest you can put?<BR><BR>GMAX specifies the Fourierexpansion of the charge density (and potential) in<BR>the interstital. For systems with small H-spheres it turned out that one should<BR>use values between 20-24 to have this series properly co!
nverged.
(Usually<BR>the standard GMAX is ok).<BR><BR><BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A></BLOCKQUOTE><p><br><hr size=1><b>Do You Yahoo!?</b><br>
<a href="http://cn.rd.yahoo.com/mail_cn/tag/?http://cn.messenger.yahoo.com" target=blank>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</a>