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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I think there is one error with join for optic in version 11. 1. The problem is, join code looks for files case.symmat1/2$updn but it cannot find them. These
file should be created by optic.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">To overcome, you just create these files ( EMPTY files) and it will work !!! Crazy? No, it is nice! I think in the new version we may see new functions with
these files ( I guess </span><span style="font-size:11.0pt;font-family:Wingdings;color:#1F497D">J</span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">For WIEN2k version 10, this error never happen. You can check x file between two versions to see a different at join ( line 854 onward)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> Good luck!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Khuong<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;color:#1F497D"></span><span style="font-size:10.5pt;font-family:Consolas;color:#1F497D">=======================================================<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;color:#1F497D"></span><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">Dr. Khuong P. Ong<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">Research Scientist
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> Optics and Transport
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> Materials Science & Engineering Department<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">Institute of High Performance Computing<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">1 Fusionopolis Way, #16-16, Connexis, Singapore 138632<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">Mob: +65. 81885057<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">=======================================================<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b>On Behalf Of </b>Chinedu Ekuma<br>
<b>Sent:</b> Monday, October 31, 2011 8:25 AM<br>
<b>To:</b> Wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Error in Parallel Optical Calculations<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">Dear Wien2k Users,<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">I have ran a given calculation to convergence in parallel. The calculation is for spin-polarization without spin-orbit. I am using wien2k version 11.1 in intel compiler.
Every other thing works fine but when I try to do the optical calculations, it runs perfectly until I x joint -up / dn -p with the error message "Joint Error. Below are the steps I utilized.<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">1. x lapw2 -fermi -up -p<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">2. x lapw2 -fermi -dn -p<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">3. x optic -up -p<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">4. x optic -dn -p<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">5. x joint -up -p (error occurs. I have tried it without the -p and it also comes up with the same error).<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">Your advise will be highly appreciated<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><b><span style="font-size:18.0pt;color:black;background:#00FF80">Regards</span></b><span class="yui320171319994209326106"><b><i><span lang="EN-GB" style="font-size:24.0pt;font-family:Wingdings;color:black;background:#00FF80">?</span></i></b></span><span style="font-size:10.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><b><span style="font-size:13.5pt;color:#2D2D2D;background:#80FFC0">Chinedu Ekuma
</span></b><span style="font-size:10.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:13.5pt;color:#0000BF">Department of Physics and Astronomy </span><span style="font-size:10.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:13.5pt;color:#0000BF">Louisiana State University </span><span style="font-size:10.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:13.5pt;color:#00007F"> </span><span style="font-size:10.0pt;color:black"><o:p></o:p></span></p>
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