In your case, this structure must be simple tetragonal or body centered tetragonal. Please check your model more carefully from PDF-card or ICSD database. P.S.: the choice of ibrav depends on the knowledge of crystallography, please learn it before you do ab-initio calculation, since symmetry is a very important and foundamental thing in this area.
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-06-24 15:25:10?"tian kong" <thisisasafeaccount at gmail.com> wrote: i have read the help document about INPUT_PW.htm again and again, but since i'm a newbie, i still don't know whice one i should choose. can you help me? here is the problem: A=10, B=C=8, cosAB=cosBC=cosAC=0. can you tell me ibrav=? thx a lot !!! >>>>>>>>?this is an email sent bytiankong? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110624/8c47de64/attachment.htm
