<DIV>Dear prof.:</DIV>
<DIV> if the number of atoms is fixed, reducing NMATMAX means I have to use a lower RKMAX, then only to do a less accurate calculation. am I right? I think larger NMATMAX relates to a larger RKMAX and more accurate calculation. <BR><BR><B><I>Michael Gurnett <michael.gurnett@kau.se></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">For lapw1 -c you need approximately 2 Gb or more Ram. Although saying<BR>that I run 2 Gb and I've had to reduce NMATMAX to 8000 to be on the safe<BR>side.<BR><BR>Michael<BR><BR><BR>On Fri, 2003-12-05 at 08:45, ç¿ çŽ‰ è€?wrote:<BR>> Dear all:<BR>> I'm dealing with a big system (118 total atoms, 50<BR>> inequivalent atoms), all went well with initialization, while for the<BR>> SCF calculation, it stops at the first lapw1 -c and the file<BR>> Lapw.e1321 contains the following information:<BR>> FORTRAN STOP LAPW0 END <BR>> Allocate error 494: Allocation of Array with extent of 92736900 failed<BR>> End of diagnostics<BR>> What does this mean? should I increase the NMATMAX(10000,<BR>> personally I think it is large enough for my system)? Any comment is<BR>> welcome.<BR>> Best regards<BR>> <BR>> <BR>> <BR>>
__________________________________________________<BR>> Do You Yahoo!?<BR>> Tired of spam? Yahoo! Mail has the best spam protection around <BR>> http://mail.yahoo.com <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