<html><body><div style="color:#000; background-color:#fff; font-family:tahoma, new york, times, serif;font-size:12pt">dear hossein<br>I calculate scf without parallel calculations, but the error repeat.<br>lapw1.error
:<br>Error in LAPW1<br> Cholesky INFO = 1<br> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br><div><span><br></span></div><div><br></div> <div style="font-family: tahoma,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight: bold;">From:</span></b> hossien rahnama <h_rahnamay@yahoo.com><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, February 24, 2013 1:28 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
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<div style="text-align: left; margin: 0cm 0cm 0pt; unicode-bidi: embed; direction: ltr;" class="yiv824118543MsoNormal">Dear Hajar,</div>
<div style="text-align: left; margin: 0cm 0cm 0pt; unicode-bidi: embed; direction: ltr;" class="yiv824118543MsoNormal">Please try without parallel<span style=""> calculations.</span></div>
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<div>Dr. H.A.Rahnamaye Aliabad,<br>Assistant Professor,<br>Department of physics,Hakim Sabzevari University,<br>Sabzevar,Iran<br>Tel:+98-571-4003155<br>Fax:+98-571-4411161<br>Academic email:rahnama@sttu.ac.ir<br></div>
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<div style="border: 1px solid rgb(204, 204, 204); padding: 0px; line-height: 0pt; margin: 5px 0px; height: 0px; font-size: 0px;" class="yiv824118543hr"></div><b><span style="font-weight: bold;">From:</span></b> Hajar Nejati <hajar.nejatipoor@yahoo.com><br><b><span style="font-weight: bold;">To:</span></b> wien2k (for send question) <wien@zeus.theochem.tuwien.ac.at> <br><b><span style="font-weight: bold;">Sent:</span></b> Sunday, February 24, 2013 1:14 PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Wien] mbj scf error<br></font></div><br>
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<div id="yiv824118543yui_3_7_2_16_1361610800556_39">dear all wien users</div>
<div id="yiv824118543yui_3_7_2_16_1361610800556_39">I want to calculate band structure of graphane using mbj method for XC-potential.<br>At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i edit graphane.in0 (change NR2V to R2V) and run single cycle.<br id="yiv824118543yui_3_7_2_16_1361612063067_130"></div>
<div id="yiv824118543yui_3_7_2_16_1361610800556_39">I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error appear after one or two cycle and the scf stoped:</div>LAPW0 END<br> LAPW0 END<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>
<div id="yiv824118543yui_3_7_2_16_1361610800556_39">...<br></div>
<div style="background-color: transparent; font-style: normal; font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 16px;" id="yiv824118543yui_3_7_2_16_1361610800556_39" class="yiv824118543yui_3_7_2_16_1361612063067_50">please help me about this error.</div>
<div style="background-color: transparent; font-style: normal; font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 16px;" id="yiv824118543yui_3_7_2_16_1361610800556_39" class="yiv824118543yui_3_7_2_16_1361612063067_51">hajar nejati<br></div></div></div></div></div></div></div></div></div></div><br>_______________________________________________<br>Wien mailing list<br><a rel="nofollow" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br><br><br></div></div></div></div></div><br>_______________________________________________<br>Wien mailing list<br><a rel="nofollow" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a rel="nofollow" target="_blank"
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