<div class="MsoNormal">It is difficult to write here better than what L.Marks, S.Cottenier and PB have already prepared with the name of "technical notes with details and tips how to optimize your structure with respect to internal positions and lattice parameters"<br> <br> You will find clearly your answer in page 5, section 5, minimizing atomic positions and lattice constants/angles simultaneously:<br> <a href="http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf">http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf</a></div> <br><br><b><i>ÖÓ¹ú»ª <zhgh@theory.issp.ac.cn></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear all,<br> In WIEN2k, can the optimize(V,c/a) and mini. positions of crystal<br>lattice be simultaneously performed? Would you please tell me this?<br> Thank you very much for any help!<br> Best Wishes!<br><br>
sincerely yours,<br> Zhong<br>-- <br>=====================================================<br>Mr. GuoHua Zhong<br>Address:<br> Key Laboratory of Materials Physics,Institute<br> of Solid State Physics, Chinese Academy of Sciences<br> Hefei, Anhui P.O.Box 1129, 230031 P. R. China<br>Telephone:<br> 86-551-5591464 (Office)<br>E-Mail:<br> zhgh@theory.issp.ac.cn<br><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></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No.
:+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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