<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I doubt that anyone can give you a sensible answer without more information, for instance kmesh, RKMAX, sp or not, AFM or FM. which W2k version, is it B3LYP GGA or hybrid?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Addendum. This looks like a slightly disordered spinel. Why P1, almost certainly that is wrong.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 20, 2021 at 6:20 AM shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Wien2k users,<div><br></div><div>I am running a simulation on a compound (str file attached) with B3LYP. It shows error (as given below) at the 2nd cycle of the iteration<br></div><div><div>'SELECT' - no energy limits found for atom  10  L= 0                          <br> 'SELECT' - E-bottom   -1.47145   E-top -200.00000   </div><div><br></div><div>I am attaching the struct file herewith this mail. </div><div><br></div><div>Looking forward to your reply.</div><div><br></div><div>with regards                          <font color="#888888"><br></font></div><font color="#888888">--</font></div><div><br></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div>