<DIV>Dear prof.:</DIV>
<DIV>But I have set NMATMAX=10000, NUME=2000 already. I think the parameters is big enough, so why there is a ":WARN : WARNING: RKmax reduced due to NMATMAX" and an error in lapw2.error?</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">> > Thanks for your reply. Can you tell me the value I should set for NUME?<BR>><BR>> No, unless you tell me how many (valence) electrons your system has. You can<BR>> find this in NE of case.in2 (as mentioned in the previous mail).<BR>><BR>> P.Blaha<BR>><BR>> Dear prof.:<BR>><BR>> The NE of case.in2 is 1783. Thanks again.<BR><BR>One band holds 2 electrons !! (non-spinpolarized case), thus NUME must be<BR>at least 1783/2. Put it larger (especially if you are also interested<BR>in unoccupied states), like NUME=1000<BR><BR>PS: For such a large case, I hope you have a big computer!!! and could increase<BR>NMATMAX, so that you can get a reasonable :RKM<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>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com