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<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">
<P>> I would think you need to increase NUME in param.inc_r/c in SRC_lapw1<BR>> and recompile. Check case.in2(c) for NE of your case.<BR>><BR>> P.Blaha<BR>><BR>> Dear prof.:<BR>> 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</P>
<P>Dear prof.:</P>
<P> The NE of case.in2 is 1783. Thanks again.<BR></P></BLOCKQUOTE></DIV><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com