<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div></div><div>Dear Saeid</div><div><br></div><div>Thank you very much for the help.<br> </div>Mohamad Reza A. Monazam<br>Johannes Kepler Universität, Linz, Austria<div><br></div><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><br><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Saeid Jalali <sjalali@phys.ui.ac.ir><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> Mon, October 25, 2010 7:29:53 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] necessary modification to
brj.f90<br></font><br>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Dear Mohammad,</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">There were two problems on the mbj potential. One was originating
from a large rho in the MT spheres at the nucleus of heavy elements , which had
been fixed before:</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Courier New";"><span><a target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013213.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013213.html</a></span></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Courier New";"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">The other recent problem originated form from a small rho in the
interstitial region for a system with very week van der Waals interactions
among light elements. This problem has been also fixed:</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Courier New";"><span><a target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013808.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013808.html</a></span></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Courier New";"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Please, find the attachment as the brj.f subroutine, which is
compatible with current version of the code, v10.1.</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Good luck,</span></p>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Sincerely yours,</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">S. Jalali</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Saeid Jalali Asadabadi,</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Department of Physics, Faculty of Science,</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">University of Isfahan (UI), Hezar Gerib Avenue,</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">81744 Isfahan, Iran.</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Phones:</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Dep. of Phys. :+98-0311-793 2435</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Office
:+98-0311-793 4176</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">Fax
No.
:+98-0311-793 2409</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">E-mail
:sjalali@phys.ui.ac.ir</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">
:sjalali@sci.ui.ac.ir</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">
:sjalali@mailaps.org</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">
:saeid.jalali.asadabadi@gmail.com</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">
:s_jalali_a@yahoo.com</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;"><span>Homepage
:<a target="_blank" href="http://sci.ui.ac.ir/~sjalali">http://sci.ui.ac.ir/~sjalali</a></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;"><span>www
:<a target="_blank" href="http://www.ui.ac.ir">http://www.ui.ac.ir</a></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;">/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/</span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"sans-serif";color:#1F497D;"> </span></p>
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<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"sans-serif";">From:</span></b><span style="font-size:10.0pt;font-family:"sans-serif";">
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Mohamad
Monazam<br>
<b>Sent:</b> Monday, October 25, 2010 5:58 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] necessary modification to brj.f90</span></p>
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<p class="MsoNormal"><span style="color:black;">Dear Saeid,</span></p>
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<p class="MsoNormal"><span style="color:black;"> </span></p>
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<p class="MsoNormal"><span style="color:black;">What exactly needed to be changed
in the brj.f90 to fixed the problem in mbj calculation. I had problem with mbj
in parallel mode, you already reported, with my case and I hope this fixes it
up. </span></p>
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<p class="MsoNormal"><span style="color:black;"> </span></p>
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<p class="MsoNormal"><span style="color:black;">best regards,</span></p>
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<p class="MsoNormal"><span style="color:black;">mohammad</span></p>
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