<div dir="ltr"><div class="gmail_quote"><div dir="ltr">Dear experts...<br><div class="gmail_quote"><div dir="ltr"><div><div><div><div><div><div><div><br></div>I have received this following error when I was trying to optimize a doped graphene sheet.<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>     Error in routine bfgs (1):<br>     dE0s is positive which should never happen<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br></div>Please suggest me.... how to avoid this error.<br><br></div>Thank you very much for your precious time and knowledge.<br><br></div>Sincerely,<br></div>B S Bhushan,<br></div>Ph.D Scholar,<br></div>ABV-IIITM Gwalior, India.<br></div>
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