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 =============================================================
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