<DIV>Dear prof.:</DIV>
<DIV> thanks a lot, I understand it now.<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid; WIDTH: 100%">> In some references it is said that Energy cutoffs of 13<BR>> and 100 Ry are employed for the plane wave basis and star<BR>> functions to describe the wave functions, charge density,<BR>> and potential in the interstitial region, respectively.<BR>> I think Energy cutoff of 13 Ry is Kmax2, but what is Energy<BR>> cutoff of 100 Ry?<BR><BR>No.<BR>These "units are used to characterize PW-pseudopotential calculations.<BR>Remember the free electron gas: E = k**2<BR><BR>Thus the PW cutoff of 13 Ry "corresponds" to our RKMAX.<BR>Suppose our RMT=2.0, than RKMAX=6 coresponds to E=9 Ry, RKMAX=8--> 16 Ry<BR><BR>The charge densty cuttof 100 Ry corresponds to our GMAX = 10.<BR><BR>Regards<BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-1!
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+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>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE></DIV><p><br><hr size=1><b>Do You Yahoo!?</b><br>
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