[Wien] which optimization is more important, E vs volume or E vs c/a?

cygeng77 cygeng77 at yahoo.com.cn
Wed Jul 14 06:44:01 CEST 2004


Dear all:

 

        For the calculation of impurity doped 2*2*2 Ni3Al (L12 structure) supercell, which optimization is more important, E vs volume or E vs c/a?

 

best regards





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