Dear PWSCF users, I want to do structural relaxation calculation on LaMnO3 (insulating antiferromagnet). And I am having few question for doing relaxation of a=b#c type of compounds.
1. Do I have to simply run the vc-relax calculation and the results at the end gives relaxed structure? 2. Do after relaxation the final Pressure P= , I got very low? 3. I have run the vc-relax calculation (still running). During calculation I find that although pressure reaches comparitively lower value ~ -2.01 kbar, but the (3x3) stress tensor matrix, the off diagonal although zero, but the on-diagonal elements do show 11.52 Kbar pressure also............ So my question is, why I am not getting total pressure P and all the on-diagonal element appreciable of some very low value? What more option I have to use in input file for my point 3? Kindly guide me for the same. regards -- Dr. Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090806/62735127/attachment.htm