<DIV>I meet same proplem. I think It comes from the "genetempl.f" in SRC_elast. The generated file "rhomb.templ" has some errors.<BR><BR><B><I>Shaorui Sun <sunsr@ihep.ac.cn></I></B> wrote:
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear all:<BR>I try to calculate elast constants, and when I run the init_elast program, an error comes out as follows:<BR><BR>********************************************<BR>********************************************<BR>INITIALIZATION for RHOMBOHEDRAL CALCULATIONS<BR>********************************************<BR>********************************************<BR><BR>next is setrmt<BR>Automatic determination of RMTs. Please specify the desired RMT reduction <BR>compared to almost touching spheres.<BR>Typically, for a single calculation just hit enter, for force minimization<BR>use 1-5; for volume effects you may need even larger reductions.<BR><BR>Enter reduction in %<BR>5<BR>please specify nn-bondlength factor: (usually=2)<BR>PGFIO-F-231/formatted read/unit=20/error on data conversion.<BR>----------------------------------------------------------------<BR>File name = rhomb.s!
truct
formatted, sequential access record = 11<BR>In source file nn.f, at line number 160<BR>0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 162pf+0w<BR>atom Z RMT-max RMT <BR>Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):<BR>---------------------<BR>who could tell me what is the matter, and how to resolve it?<BR><BR>Best Regards!<BR>S. R. Sun<BR>---------------------------------------------<BR>Beijing Synchrotron Radiation Facility<BR>Institute of High Energy Physics<BR>Chinese Academy of Sciences<BR>P. O. Box 918, 100049 Beijing<BR>P. R. China<BR>Tel: 0086+10 88236710<BR>email:sunsr@ihep.ac.cn<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></DIV><p>
<hr size=1>Yahoo! Messenger<br>
Show us what our next emoticon should look like. <a href="http://us.rd.yahoo.com/evt=31855/*http://advision.webevents.yahoo.com/emoticontest">Join the fun.</a>