[Pw_forum] how to choose ibrav
flux_ray12 at 163.com
Fri Jun 24 09:35:30 CEST 2011
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.
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】
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