<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Nobody can do more than guess without more information -- please see the guide to posting. Some things:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">a) What Wien2k version?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">b) What RMT, RKMAX ?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">c) Did you first converge with a standard functional then save?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">d) What does "Check-mixing" yield?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">‪On Wed, Jul 28, 2021 at 11:59 PM ‫عبدالرزاق خيرالدين‬‎ <<a href="mailto:aalarrkh@gmail.com">aalarrkh@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="rtl"><div style="text-align:left" dir="ltr">Hi, </div><div style="text-align:left" dir="ltr">When run scf within TB-mBJ, I often encounter the following problem in almost cycle 25 :</div><div style="text-align:left">in cycle 27    ETEST: .3350395700000000   CTEST: .3759918</div><div style="text-align:left">hup: Command not found.</div><div style="text-align:left"> LAPW0 END</div><div style="text-align:left"> LAPW0 END</div><div style="text-align:left">SELECT - Error</div><div style="text-align:left">SELECT - Error</div><div style="text-align:left">SELECT - Error</div><div style="text-align:left">SELECT - Error</div><div style="text-align:left"><br></div><div style="text-align:left">>   stop error </div><div style="text-align:left">**  Error in Parallel LAPW1</div><div style="text-align:left">**  LAPW1 STOPPED at Thu 29 Jul 2021 01:34:47 AM CET</div><div style="text-align:left">**  check ERROR FILES!</div><div style="text-align:left"> 'SELECT' - no energy limits found for atom   3  L= 1                          </div><div style="text-align:left"> 'SELECT' - E-bottom -200.00000   E-top -200.00000                            </div><div style="text-align:left"> 'SELECT' - no energy limits found for atom   3  L= 1                          </div><div style="text-align:left"> 'SELECT' - E-bottom -200.00000   E-top -200.00000                            </div><div style="text-align:left"> 'SELECT' - no energy limits found for atom   3  L= 1                          </div><div style="text-align:left"> 'SELECT' - E-bottom -200.00000   E-top -200.00000                            </div><div style="text-align:left"> 'SELECT' - no energy limits found for atom   3  L= 1                          </div><div style="text-align:left"> 'SELECT' - E-bottom -200.00000   E-top -200.00000 </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>