I let the code to optimize itself.But after more than therty cycles an error occured in lapw2.Ghost band error.In the case.scf2,the energy separate the semicore and valence states is -999.00000.I am puzzled with that.When I added the in1new option, the energy separate semicore and valence states is normal,but a similar error also appeared.I have checked the FAQ and mailinglist,I modified the energy parameter in case.in1.But still no effect. I don't know how to deal with such problem that often come on.If anyone know ,please help me.Thank you in advance.<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;"> As I said, the code works, let it do what it is supposed to do.<br><br>On 7/27/07, Mary White <us.white@yahoo.com> wrote:<br>> Dear Marks,<br>> Thank you very much for your reply. If I don't modify the case.inM<br>> file, the
forces finally may be too high. Then,can I use the optimized<br>> sturcture for the following optimization or the calculation of band<br>> structure and so on?<br>> Thanks again.<br>><br>> Laurence Marks <L-marks@northwestern.edu> wrote:<br>> 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 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<br>> 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<br>> 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>><br>><br>><br>> ________________________________<br>> Luggage? GPS? Comic books?<br>> Check out fitting gifts for grads at Yahoo! Search.<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></L-marks@northwestern.edu></us.white@yahoo.com></blockquote><br> <p> 
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