Both should give roughly similar results, so either your input is different in the two cases, or you are using a very very large smearing, or in some of the calculations something went wrong.
nicola On 22/04/2012 10:44, Farzad Molani wrote: > 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:/ > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL