Hi pwscf users, My system is consists of boron, nitrogen and carbon, when I want to get the best structure for my systems, I get different results from mp-smearing and mv-smearing, you suppose I have a, b and c structures. When I used?mv -smearing I get this trend for stability a>b>c but, from mp I get this trend c>b>a why? which of them is true?? thanks in advance.
Farzad Molani, Ph.D Student, Department of Theoretical Physical Chemistry, K. N. Toosi University of Technology, Tehran, Iran. Tel.: 009891 4442 3308 Tel.: 009821 2306 4280 Fax: 009821 2285 3650 Web: http://www.chem.kntu.ac.ir/~sjalili:/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120422/7c4314e3/attachment.htm
