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<DIV><FONT face=Arial size=2>That is my understanding of the situation. The size
of the matrix is determined by NMATMAX. If this is set to low it will reduce
accuracy, but if your running out of memory I'ts what your most likely forced to
do</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Michael</FONT></DIV>
<BLOCKQUOTE dir=ltr
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=cygeng77@yahoo.com.cn href="mailto:cygeng77@yahoo.com.cn">´äÓñ ¹¢</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Saturday, December 06, 2003 8:22
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Wien] Allocate error
494:</DIV>
<DIV><BR></DIV>
<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 <<A
href="mailto:michael.gurnett@kau.se">michael.gurnett@kau.se</A>></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‰
�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>>
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