<DIV>&nbsp;Thanks for your advice about charge density difference .</DIV>
<DIV>&nbsp;but I still have a problem :</DIV>
<DIV>&nbsp;whether I get the filepp(1)='ZnOcharge',filepp(2)='ZnOcharge',filepp(3)='Ocharge'in one 'scf' or&nbsp;I must do&nbsp;them seperately&nbsp;(i.e,three times) ?</DIV>
<DIV>thank you !<BR></DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
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