[Wien] Volume Optimization

翠玉 耿 cygeng77 at yahoo.com.cn
Sun Sep 21 09:16:35 CEST 2003


Dear all:
       I'm doing Volume Optimization of a supercell, (there is 32 atoms, and the total k point is 125) I select the volume variations of -7, -4, 0, 4, and 7%, everything is ok. While after the Volume ptimization, I plot Energy vs. volume curve, it is not smooth at all. Have you experienced this, and can you give me any advice? Any comment is welcome.
 
Best regards



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