Probably in one space group certain atom positions can change, whereas they cannot in the other. I suggest that you use Xcrygen or similar to look at the positions, and also "x nn" and the BVS (if it is a compound) for both the initial and final struct.
Without knowing more details I suspect that nobody will be able to answer you in detail. On Thu, Aug 9, 2018 at 8:45 AM, Aaron Jung <kangb...@gmail.com> wrote: > I also calculated the full relaxation for another structure . > > For the space group #167, the energy difference is huge. > > But for the space group #194, the difference is smaller than #167's one. > > > Two structure have same the number of atoms; 28 atoms in the structure > file. > I don't understand this result. How can I explain for this figure? > > > Thanks, > > Myung-Chul. > > ============================================================= > > Myung-Chul Jung > > > Ph. D student > > Department of Applied Physics > > Korea University, Sejong campus > > 2511 Sejong-ro, Sejong > > 30019, Republic of Korea > > ============================================================= > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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