Hi, I also got the same error message. I will follow Prof. Blaha's advice by replacing rstruct.f file. I have never encountered such an error before. Changing rstruct.f file would not change the result of my other calculations, would it?<div>
<div><br></div><div><br></div><div>Yundi</div><div><br></div><div><br><div><span class="Apple-style-span" style="font-family: Courier, fixed; white-space: pre; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; font-size: medium; ">ERROR: negative position in rstruc. Please report </span></div>
<div><span class="Apple-style-span" style="font-family: Courier, fixed; white-space: pre; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; font-size: medium; "></span><span class="Apple-style-span" style="font-family: Courier, fixed; white-space: pre; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; font-size: medium; ">0.000u 0.000s 0:00.05 0.0% 0+0k 0+0io 0pf+0w</span></div>
<div><span class="Apple-style-span" style="font-family: Courier, fixed; white-space: pre; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; font-size: medium; "><br></span></div><div><span class="Apple-style-span" style="font-family: Helvetica, Arial, sans-serif; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; font-size: medium; "><pre style="font-family: Courier, fixed; ">
<br></pre></span><br><div class="gmail_quote">On Fri, Oct 7, 2011 at 12:11 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
When I run the xsymmtery on PdCoO2 I get the following error.<br>
<br></div>
*/ERROR: negative position in rstruc. Please report/*<br>
<br>
In another post a replacement file for rstruct.f/was/ provided by Prof. Blaha.<div class="im"><br>
<br>
Could you please advise me which option to choose? Also after replacing the file/line I only have to remake the symmetry executable, is that right?<br>
</div></blockquote>
<br>
Replace the file. Type<br>
make<br>
cp symmetry ..<br>
<br>
and change into your case directory and rerun x symmetry<br><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</font></blockquote></div><br></div></div></div>