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["lvying" <lvying@ctb.pku.edu.cn>]

Dear Users:
    I am dealing with defect study of ZnO, using super cell methord of 32 
atoms.  However, As one Zn is removed, I can't perform ground-state 
calculation due to the great oscillation of total energy (about 1d+01 H). the 
problem might be reduce to the unreleased geometry of the supercell, but if 
iI can't do ground-state calculation, how could I perform geometry 
optimization?   
    Anyone who has experience in similiar problem, please help. 
thanks