Dear Marks,<br> Thank you very much for your reply. If I don't modify the case.inM file, the forces finally may be too high. Then,can I use the optimized sturcture for the following optimization or the calculation of band structure and so on?<br> Thanks again.<br> <br><b><i>Laurence Marks <L-marks@northwestern.edu></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> The answer is to do nothing and just let PORT run WITHOUT changing the<br>delta parameter. In fact, if you have changed it you have to restart<br>the minimization (not the full calculation) by using "x pairhess" and<br>copying .minpair to .minrestart and .min_hess. I suggest that you copy<br>case.inM_st to case.inM as well. (Caveat, pairhess is not implimented<br>for rhombohedral unit cells.)<br><br>To explain, the code is minimizing the energy, not
necessarily<br>minimizing the forces. If you are far from the solution (which you are<br>since your forces are high and the code gave you a warning about the<br>curvature condition) it is perfectly physical for the forces to<br>increase as the energy drops. Let the code handle this, in most cases<br>it knows what it is doing better than you do!<br><br>For more information see:<br>http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf<br>http://xxx.lanl.gov/abs/physics/0608160<br>http://dx.doi.org/10.1016/j.commatsci.2007.01.004<br><br>On 7/27/07, Mary White <us.white@yahoo.com> wrote:<br>> Dear users,<br>> I use PORT option to optimize the hexagonal structure including cell<br>> parameters and atom position. But the force on an atom is too big ,as<br>> follows.<br>><br>> :FGL001: 1.ATOM -57.904000127 0.000000127<br>> 0.000000000<br>> :FGL001: 1.ATOM -59.863000131 0.000000131<br>>
0.000000000<br>> :FGL001: 1.ATOM -68.146000149 0.000000149<br>> 0.000000000<br>><br>> :FGL002: 2.ATOM -32.135000070 0.000000070<br>> 0.000000000<br>> :FGL002: 2.ATOM -31.330000068 0.000000068<br>> 0.000000000<br>> :FGL002: 2.ATOM -28.205000062 0.000000062<br>> 0.000000000<br>><br>> :ENE : ********** TOTAL ENERGY IN Ry = -158751.858644<br>> :ENE : ********** TOTAL ENERGY IN Ry = -158751.860470<br>> :ENE : ********** TOTAL ENERGY IN Ry = -158751.867677<br>><br>><br>> The force on atom1 is increasing. I have decreased the delta in case.inM.<br>> This file<br>> is as follows:<br>> PORT 2.0 0.20 # PORT/NEWT; tolf, Initial Trust Radius<br>> 0.2 0.0 0.0 1.0 #Atom 1 Generated by pairhess<br>> 0.2 0.0 0.0 1.0 #Atom 2 Generated by pairhess<br>><br>> The force is still increasing. And<br>> "
:WARNING, CURVATURE CONDITION FAILED<br>> :WARNING, S.Y WAS -1.050783136317473E-005<br>> :WARNING, CURVATURE CONDITION FAILED<br>> :WARNING, S.Y WAS -1.872153352633030E-004 " is appear.<br>> I don't know how to deal with this case.<br>> If any one know about this,please give some suggestion.Any comments will be<br>> appreciated.<br>> Thank you in advance.<br>><br>> Mary<br>><br>><br>><br>><br>> ________________________________<br>> Fussy? Opinionated? Impossible to please? Perfect. Join Yahoo!'s user panel<br>> and lay it on us.<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>><br>><br><br><br>-- <br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern
University<br>Evanston, IL 60208, USA<br>Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>Web: www.numis.northwestern.edu<br>EMM2007 http://ns.crys.ras.ru/EMMM07/<br>Commission on Electron Diffraction of IUCR<br>www.numis.northwestern.edu/IUCR_CED<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></us.white@yahoo.com></blockquote><br><p> 
<hr size=1>Luggage? GPS? Comic books? <br>
Check out fitting <a href="http://us.rd.yahoo.com/evt=48249/*http://search.yahoo.com/search?fr=oni_on_mail&p=graduation+gifts&cs=bz"> gifts for grads</a> at Yahoo! Search.