Dear colleagues, I want to calculate Volume-Energy data for R3c and R-3c BiFeO3, respectively.
I started from a paraelectric R-3c BFO, after conducting ‘relax' with constraining in different volumes (Bi and Fe atomic positions are fixed at highly symmytrical points in each case), I find that at some volumes, the symmetry of the structure is decreaed to R3c. In addition, for the similar calculations starting from a ferroelectric R3c BFO, some structures become R3 aftere realx calculations are done. But, in order to get the V-E data, I think we must fix the space group throughout the relax calculations. Is there any method which can be used to solve this problem? Many thanks Fang -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Center, Japan
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