<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/df58b924a7e90d75f5417ae479554909953b6a52.png?u=1969977"><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Dear all</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">i tried to open <a href="http://pw.in">pw.in</a> file using xcrysden-1.5.60 semishared version but i got following error message </div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Error: an error occured while trying to update a structure; error reading file /tmp/xc_2436/xc_struc.2436.</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style=""><b style="color:rgb(0,0,0);font-family:tahoma,sans-serif;font-size:x-small">But the same input file is working with lower version (xcrys-1.5.53 semishared) perfectly. i have enclosed the input </b><font color="#000000" face="tahoma, sans-serif" size="1"><b>file</b></font><b style="color:rgb(0,0,0);font-family:tahoma,sans-serif;font-size:x-small"> and error </b><font color="#000000" face="tahoma, sans-serif" size="1"><b>message</b></font><b style="color:rgb(0,0,0);font-family:tahoma,sans-serif;font-size:x-small"> i got in terminal.  how can i </b><font color="#000000" face="tahoma, sans-serif" size="1"><b>solve</b></font><b style="color:rgb(0,0,0);font-family:tahoma,sans-serif;font-size:x-small"> this problem?</b></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><b>( of-course i can use the working version 1.5.53 )</b></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"> Running on platform : unix</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">   Operating system : Linux</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Package ImageMagick&#39;s convert: /usr/bin/convert</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Package ImageMagick&#39;s import: /usr/bin/import</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Package Mencoder: /usr/bin/mencoder</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Package Ppmtompeg: /usr/bin/ppmtompeg</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Package Xwd: /usr/bin/xwd</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Executing: /home/vallin59/scratch/.xcrysden-1.5.60/bin/ftnunit</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">TEXT-WIDGET: .a1.f1.t</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Executing: sh /home/vallin59/scratch/.xcrysden-1.5.60/scripts/pwi2xsf.sh /bigdata/MD/vallin59/hydra_home/qe-6.1/0-run/0-mos2/<a href="http://relax.in">relax.in</a></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">reading PRIMCOORD</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Number of Atoms:  0</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Number of Frames: 0</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Estimated number of bonds = 0</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">sInfo(dim) = 3; periodic(dim) = 3</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Executing: /home/vallin59/scratch/.xcrysden-1.5.60/bin/gengeom 0 1 11 1 1 1 1 xc_gengeom.2436 /tmp/xc_2436/pwi2xsf.xsf_out.raw</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Executing: /home/vallin59/scratch/.xcrysden-1.5.60/bin/gengeom 2 1 11 9 1 1 1 /tmp/xc_2436/xc_struc.2436 /tmp/xc_2436/pwi2xsf.xsf_out.raw</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">reading PRIMCOORD</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">reading CONVCOORD</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;/tmp/xc_2436/xc_struc.2436&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Error in startup script: can&#39;t read &quot;sInfo(ldatagrid2D)&quot;: no such variable</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    while executing</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;if { $sInfo(ldatagrid2D) || $sInfo(ldatagrid3D) } {</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">        $m.menu entryconfig &quot;Data Grid&quot; -state normal</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    } else {</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">        $m.menu entryconfig &quot;Data Grid&quot; -stat...&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    (procedure &quot;Get_sInfoArray&quot; line 13)</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    invoked from within</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;Get_sInfoArray&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    (procedure &quot;xsfOpen&quot; line 92)</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    invoked from within</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;xsfOpen $program_output .mesa&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    (procedure &quot;openExtStruct&quot; line 183)</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    invoked from within</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;openExtStruct 3 crystal external  [list sh $system(TOPDIR)/scripts/pwi2xsf.sh]  pwi2xsf.xsf_out  {PWSCF Input File} ANGS  -file $filedir  -preset pwIn...&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    invoked from within</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;if [file exists $filedir] {</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">                        # pop-up Viewer</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">                        ViewMol .</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">                        openExtStruct 3 crystal external  [list sh $system(TOPDIR)/scripts/pwi2xsf.sh]  pwi2xsf...&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    (procedure &quot;parseComLinArg&quot; line 89)</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    invoked from within</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;parseComLinArg [lrange $argv 2 end]&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    invoked from within</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">&quot;if { [llength $argv] &gt; 2 } {</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    parseComLinArg [lrange $argv 2 end]</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">} else {</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    ViewMol .</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">}&quot;</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">    (file &quot;/home/vallin59/scratch/.xcrysden-1.5.60/Tcl/xcInit.tcl&quot; line 609)</div><div><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">​Thank you </div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">​----</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">Muthu Vallinayagam</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">PhD Student</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)">HZDR, Germany</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:x-small;color:rgb(0,0,0)"><br></div><br><br><br>‌<div class="mt-signature">
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