I alse change the k-point mesh from 6 6 6 to 4 4 4. all best -------------- 李飞 ======================== 南开大学化学学院 天津市南开区卫津路94号 Email:lifei.chn at mail.nankai.edu.cn QQ:155192560 MSN:lifei.chn at hotmail.com ======================= 2009-03-17