<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div><span>Dear Dr. </span><font size="2" face="Arial">Ong,</font></div><div><font size="2" face="Arial">Thanks for your advice. Everything works fine now.<br></font></div><div> </div><div><font style="BACKGROUND-COLOR:#00ff80;"><span style="COLOR:black;FONT-SIZE:18pt;FONT-WEIGHT:bold;">Regards</span><b><b><i><font size="6" color="black" face="Wingdings"><span class="yui_3_2_0_72_1319994209326206" style="FONT-STYLE:italic;FONT-FAMILY:Wingdings;COLOR:black;FONT-SIZE:24pt;" lang="EN-GB">?</span></font></i></b></b></font></div><div><font style="BACKGROUND-COLOR:rgb(128,255,192);" size="4" color="#2d2d2d" face="times new roman, new york, times, serif"><b>Chinedu Ekuma <br></b></font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif">Department of Physics and
Astronomy </font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif">Louisiana State University </font></div><br><div><font size="4" color="#ff0000"></font> </div><div><font size="4" color="#ff0000"></font> </div><div><font size="4"><font color="#00007f"> </font></font></div><div><br></div><div style="font-family: times new
roman, new york, times, serif; font-size: 10pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><font size="2" face="Arial"><hr size="1"><b><span style="font-weight:bold;">From:</span></b> Ong Phuong Khuong <ongpk@ihpc.a-star.edu.sg><br><b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">Sent:</span></b> Sunday, October 30, 2011 8:53 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Error in Parallel Optical Calculations<br></font><br>
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<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;">Hi,</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"> </span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;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.</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"> </span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;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;color:#1F497D;">).</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"> </span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;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)</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"></span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"> Good luck!</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"> </span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;">Regards,</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;">Khuong</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"> </span></div>
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<div class="yiv496729037MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;color:#1F497D;"></span><span style="font-size:10.5pt;font-family:Consolas;color:#1F497D;">=======================================================</span></div>
<div class="yiv496729037MsoNormal"><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</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;">Research Scientist
</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;"> Optics and Transport
</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;"> Materials Science & Engineering Department</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;">Institute of High Performance Computing</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;">1 Fusionopolis Way, #16-16, Connexis, Singapore 138632</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;">Mob: +65. 81885057</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;">Tel(Off): +65. 64191566</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D;">Fax: +65. 64632536</span></div>
<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;">=======================================================</span></div>
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<div class="yiv496729037MsoNormal"><span style="font-size:11.0pt;color:#1F497D;"> </span></div>
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<div class="yiv496729037MsoNormal"><b><span style="font-size:10.0pt;">From:</span></b><span style="font-size:10.0pt;"> 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</span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;">Dear Wien2k Users,</span></div>
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<div class="yiv496729037MsoNormal" 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.</span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;">1. x lapw2 -fermi -up -p</span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;">2. x lapw2 -fermi -dn -p</span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;">3. x optic -up -p</span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;">4. x optic -dn -p</span></div>
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<div class="yiv496729037MsoNormal" 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).</span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;">Your advise will be highly appreciated</span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;"> </span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:10.0pt;color:black;"> </span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><b><span style="font-size:18.0pt;color:black;background:#00FF80;">Regards</span></b><span class="yiv496729037yui320171319994209326106"><b><i><span style="font-size:24.0pt;font-family:Wingdings;color:black;background:#00FF80;" lang="EN-GB">?</span></i></b></span><span style="font-size:10.0pt;color:black;"></span></div>
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<div class="yiv496729037MsoNormal" 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;"></span></div>
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<div class="yiv496729037MsoNormal" 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;"></span></div>
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<div class="yiv496729037MsoNormal" style="background:white;"><span style="font-size:13.5pt;color:#0000BF;">Louisiana State University </span><span style="font-size:10.0pt;color:black;"></span></div>
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