<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br><blockquote type="cite"><div>Ok. From this you can clearly see that E-tot and FGL does not fit together.<br><br>Smaller forces give less negative E-tot. (At least if forces on other atoms<br>do not destroy this simple logic) and since PORT minimizes E-tot, it finishes,<br>although it has non-zero forces.<br></div></blockquote><div>Well, for those steps the total forces on other atoms are large and that's the reason why E-tot is less negative. For example in the second step, the total forces on all atoms are as follows:</div><div><div> :FGL001: 1.ATOM 0.000000000 0.000000000 -16.042000000 total forces</div><div> :FGL002: 2.ATOM 0.000000000 0.000000000 41.642000000 total forces</div><div> :FGL003: 3.ATOM 0.000000000 0.000000000 10.710000000 total forces</div><div>and accordingly in this steps :ENE is the highest. </div></div><div><br></div><blockquote type="cite"><div><font class="Apple-style-span" color="#000000"><br></font><blockquote type="cite">I'm quite sure that my struct file is correct. The initail coordinates (as well as lattice parameters) have been taken from experiment. Before restarting the min_lapw calculation,<br></blockquote>This does not say anything. Is R0 ok ? RMTs set properly ?<br></div></blockquote>R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is no touching between the MT's</div><div><br><blockquote type="cite"><div><br><blockquote type="cite">I do remove histories (*broyd* and *tmpM files). Below, you can find the summary of (one of) my min_lapw calculation:<br></blockquote><br>Is it always like this, or other runs are different ?<br></div></blockquote>I always remove the histories before restarting min_lapw with a new case.inM <br><br><blockquote type="cite"><div><br>If yes, the problem must be somewhere else and again, without testing myself,<br>I cannot give more than the "standard hints", although the problem may stem<br>from something completely different ( Are you using the latest WIEN2k version<br>and have followed all bug-fixes discussed on the mailing list ?)<br><br></div></blockquote><div>My current version of WIEN2K is 10. </div><div><br></div><div>Anyway, using this version of WIEN2K, I have been able to do geometry optimization for other systems without any problem. </div><div><br></div><blockquote type="cite"><div><br><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">This almost always means that the user (you) has set the IDFT problem<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">up incorrectly -- GIGO.<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Have you read the optimization notes at<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><a href="http://www.wien2k.at/reg_user/textbooks/">http://www.wien2k.at/reg_user/textbooks/</a> ? Do you have almost touching<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">spheres, bad RKMAX, k-points etc?<br></blockquote></blockquote></blockquote></blockquote><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: blaha@theochem.tuwien.ac.at WWW: <a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div></blockquote></div><br></body></html>