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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Hi All:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>When I run the xsymmtery on PdCoO2 I get the following error. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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<td style='padding:0in 0in 0in 0in'><pre><b><i><font size=3
face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman";
font-weight:bold;font-style:italic'>ERROR: negative position in rstruc. Please report <o:p></o:p></span></font></i></b></pre><pre><b><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman";
font-weight:bold'><o:p> </o:p></span></font></b></pre><pre><font size=3
face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>Here I have used a cif file as the input. When I search the wine2k mailing list I see two <o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>suggestions to resolve the issue. One is to <o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><i><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman";
font-style:italic'>replace in SRC_symmetry/rstruct.f the following line with:<o:p></o:p></span></font></i></pre><pre><i><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman";
font-style:italic'><o:p> </o:p></span></font></i></pre><pre><i><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman";
font-style:italic'> if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in rstruc. Please report '<o:p></o:p></span></font></i></pre><pre><i><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman";
font-style:italic'> by<o:p></o:p></span></font></i></pre><pre><i><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman";
font-style:italic'> if(pos(k1,i).lt.-1.d-7) stop 'ERROR: negative position in rstruc. Please report</span></font></i><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p></o:p></span></font></pre></td>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <font color=navy><span style='color:navy'><o:p></o:p></span></font></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>In another post a replacement file for rstruct.f<i><span
style='font-style:italic'> was</span></i> provided by Prof. Blaha. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>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?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Thanks a lot<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Deena<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 color=blue face=Arial><span style='font-size:
12.0pt;font-family:Arial;color:blue'><o:p> </o:p></span></font></p>
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