<p dir="ltr">Dear Bhushan,<br>
Change your relaxation (optimization) scheme.</p>
<p dir="ltr">------------------------------------------<br>
S. J. Mahdizadeh</p>
<div class="gmail_extra"><br><div class="gmail_quote">On Oct 21, 2017 8:22 PM, "B S Bhushan" <<a href="mailto:ecebhushan@gmail.com">ecebhushan@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><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></div>
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