<div dir="ltr"><div><div><div><div><div><div>Dear Dr. Lorenzo,<br><br></div>I think the error is occurring in the 4th optimization step.<br></div>I have attached the output file for your reference.<br><br><br></div>Awaiting your kind response.<br></div>B S Bhushan<br></div>Ph.D Scholar,<br></div>ABV-IIITM Gwalior, India.<br><div><div><div><div><br><br></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 23, 2017 at 4:44 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
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    <p>is it at the first structural relaxation step or later? I'm
      afraid that doing a vc-relax of a small supercell with a defect
      could cause an unphysical crunch<br>
    </p><div><div class="h5">
    <br>
    <div class="m_7157943438524473360moz-cite-prefix">On 21/10/17 18:52, B S Bhushan wrote:<br>
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                  <div>Dear Expert,<br>
                    <br>
                  </div>
                  I was getting the below error while trying to vc-relax
                  a doped graphene.<br>
                </div>
                can you please suggest why is it occurring??<br>
                <br>
                <br>
                     iteration #  9     ecut=    30.00 Ry     beta=0.70<br>
                     Davidson diagonalization with overlap<br>
                <br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
                     Error in routine  cdiaghg (261):<br>
                      problems computing cholesky<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
                <br>
                     stopping ...<br>
                application called MPI_Abort(MPI_COMM_WORLD, 1) -
                process 22<br>
                application called MPI_Abort(MPI_COMM_WORLD, 1) -
                process 20<br>
                application called MPI_Abort(MPI_COMM_WORLD, 1) -
                process 4<br>
                application called MPI_Abort(MPI_COMM_WORLD, 1) -
                process 2<br>
                <br>
                <br>
                <br>
                <br>
              </div>
              Sincerely,<br>
              <br>
            </div>
            B S Bhushan,<br>
          </div>
          Ph.D scholar,<br>
        </div>
        ABV-IIITM Gwalior, India.<br>
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    </span></blockquote><span class="HOEnZb"><font color="#888888">
    <br>
    <pre class="m_7157943438524473360moz-signature" cols="72">-- 
Lorenzo Paulatto - Paris</pre>
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