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Dear nic,<br><br>After may friends here pointed out that the cutoff may be the reason for my small cell parameters. <br>So I increase the cutoff to 30 Ry and try again. The results seems to be more satisfied. And I'll <br>increase it to 40 Ry or more. I'll show my results later.<br>Thank you for your advise. I'll check it later.<br><br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br><br>m<br><br /><hr />Connect to the next generation of MSN Messenger <a href='http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline' target='_new'>Get it now! </a></body>
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