Dear Laurence Marks Sir,<div><br></div><div> <b>The link posted by you is not opening</b>. In the mean time we have tried again the calculation in a new directory and the same error appears again. Sir please suggest us what should we do. Looking forward to you,</div>
<div><br></div><div>with best regards,</div><div>Shamik Chakrabarti <br><br><div class="gmail_quote">On Thu, Feb 10, 2011 at 2:10 AM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div></div><div class="h5"><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Laurence Marks</b> <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span><br>
Date: 2011/2/10<br>Subject: Re: [Wien] cholesky INFO error in Mn doped Bi supercell calculation<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<br><br>Please use <a href="http://zeus.theochem.tuwien.ac.at/cgi-bin/wien2k_mailing_search.pl" target="_blank">http://zeus.theochem.tuwien.ac.at/cgi-bin/wien2k_mailing_search.pl</a> and enter cholesky -- you will see explanations.<br>
<br><div class="gmail_quote">
2011/2/9 shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left:1px solid rgb(204, 204, 204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex">
<div><div></div><div>
Dear wien2k users,<div><br></div><div> We are running a calculation for Mn doped Bi supercell. There are total 24 atoms in the cell in which two are Mn atoms. When we started SCF calculation it has stopped after 8th iteration showing error in lapw1. After opening the lapw1.error file we get:</div>
<div><br></div><div>'cholesky INFO = 2923</div><div>'SECLR4' - PORTF (scalapack/LAPACK) failed</div><div><br></div><div>we have no idea what these errors are all about. Please let us know how to remove these errors and go for further calculation. Any response in this regard will be very helpful for us.</div>
<div><br></div><div>with best regards,<br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>
<br></div></div>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University<br>Evanston, IL 60208, USA<br>
Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>Chair, Commission on Electron Crystallography of IUCR<br>
<a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu/</a><br>Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.<br>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>