<html><body><div style="color:#000; background-color:#fff; font-family:tahoma, new york, times, serif;font-size:12pt">hi dear ali<br>I use wien12.<br>I could not solve my problem&nbsp; up to now.<br>can you help me, please?<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> ali ghafari &lt;aaghafari@yahoo.com&gt;<br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users &lt;wien@zeus.theochem.tuwien.ac.at&gt; <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, February 25, 2013 11:10 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
<div id="yiv1850788481"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;">Which version of Wien2k you are using?<br><br><div><span>Ali</span></div><div><br></div>  <div style="font-family: times new roman,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> Hajar Nejati &lt;hajar.nejatipoor@yahoo.com&gt;<br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users &lt;wien@zeus.theochem.tuwien.ac.at&gt; <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, February 25, 2013 12:46 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
<div id="yiv1850788481"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; font-size: 12pt;"><div><span>Thank you very much dear </span><font face="Arial" size="2">Gavin.</font></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> Gavin Abo &lt;gsabo@crimson.ua.edu&gt;<br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users &lt;wien@zeus.theochem.tuwien.ac.at&gt; <br> <b><span style="font-weight: bold;">Sent:</span></b> Sunday, February 24, 2013 2:52 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
<div id="yiv1850788481">
  

    
  <div>
    <div class="yiv1850788481moz-cite-prefix">These old posts might be helpful:<br>
      <br>
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html<br>
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html<br>
      <br>
      On 2/24/2013 4:04 AM, Hajar Nejati wrote:<br>
    </div>
    <blockquote type="cite">
      <div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); 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>
        &nbsp;Cholesky INFO =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>
        &nbsp;'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 <a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:h_rahnamay@yahoo.com" target="_blank" href="mailto:h_rahnamay@yahoo.com">&lt;h_rahnamay@yahoo.com&gt;</a><br>
                <b><span style="font-weight: bold;">To:</span></b> A
                Mailing list for WIEN2k users
                <a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">&lt;wien@zeus.theochem.tuwien.ac.at&gt;</a> <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>
            <div id="yiv1850788481">
              <div>
                <div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><span style="">
                    <div style="text-align: left; margin: 0cm 0cm 0pt; unicode-bidi: embed; direction: ltr;" class="yiv1850788481MsoNormal">Dear Hajar,</div>
                    <div style="text-align: left; margin: 0cm 0cm 0pt; unicode-bidi: embed; direction: ltr;" class="yiv1850788481MsoNormal">Please try without
                      parallel<span style=""> calculations.</span></div>
                    <div style=""><var id="yiv1850788481yui-ie-cursor"></var><br class="yiv1850788481yui-cursor">
                    </div>
                    <div>&nbsp;</div>
                    <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 <a rel="nofollow" class="yiv1850788481moz-txt-link-abbreviated" ymailto="mailto:email:rahnama@sttu.ac.ir" target="_blank" href="mailto:email:rahnama@sttu.ac.ir">email:rahnama@sttu.ac.ir</a><br>
                    </div>
                    <div style="font-family: times new roman,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">
                            <b><span style="font-weight: bold;">From:</span></b>
                            Hajar Nejati
                            <a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:hajar.nejatipoor@yahoo.com" target="_blank" href="mailto:hajar.nejatipoor@yahoo.com">&lt;hajar.nejatipoor@yahoo.com&gt;</a><br>
                            <b><span style="font-weight: bold;">To:</span></b>
                            wien2k (for send question)
                            <a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">&lt;wien@zeus.theochem.tuwien.ac.at&gt;</a> <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>
                        <div id="yiv1850788481">
                          <div>
                            <div style="background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 12pt;">
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                                <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">
                                  <div id="yiv1850788481">
                                    <div>
                                      <div style="background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 12pt;">
                                        <div id="yiv1850788481">
                                          <div>
                                            <div style="background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 12pt;">
                                              <div id="yiv1850788481">
                                                <div id="yiv1850788481yui_3_7_2_16_1361612063067_55">
                                                  <div style="background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 12pt;" id="yiv1850788481yui_3_7_2_16_1361612063067_54" class="yiv1850788481yui_3_7_2_16_1361612063067_49">
                                                    <div id="yiv1850788481yui_3_7_2_16_1361610800556_39">dear
                                                      all wien users</div>
                                                    <div id="yiv1850788481yui_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="yiv1850788481yui_3_7_2_16_1361612063067_130">
                                                    </div>
                                                    <div id="yiv1850788481yui_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>
                                                    &nbsp;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="yiv1850788481yui_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="yiv1850788481yui_3_7_2_16_1361610800556_39" class="yiv1850788481yui_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="yiv1850788481yui_3_7_2_16_1361610800556_39" class="yiv1850788481yui_3_7_2_16_1361612063067_51">hajar nejati<br>
                                                    </div>
                                                  </div>
                                                </div>
                                              </div>
                                            </div>
                                          </div>
                                        </div>
                                      </div>
                                    </div>
                                  </div>
                                  <br>
                                </div>
                              </div>
                            </div>
                          </div>
                        </div>
                      </div>
                    </div>
                  </span></div>
              </div>
            </div>
          </div>
        </div>
      </div>
    </blockquote>
    <br>
  </div>
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