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Dear Yan Li,<div><br class="webkit-block-placeholder"></div><div>please let us know which system are you studying, as well as more details on your calculation. The behavior you observed may depend on your pseudopotential, or on some know failure of dft, or on many other reasons.</div><div><br class="webkit-block-placeholder"></div><div>Also, please do not forget to include your affiliation in the signature.</div><div><br class="webkit-block-placeholder"></div><div>Best</div><div>Stefano Baroni</div><div><br><div><div>On Nov 13, 2007, at 12:57 PM, 岩 李 wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear all,</div> <div><br> </div> <div class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">I was using a pseudopotential made by ld1.x to simulate the equation of states. But the equilibrium lattice parameters are much larger than the experiment. No improvements have been achieved although rcut is increased in the pseudopotenitals. Would you please tell me what else can affect the results in spite of the rcut? </font></span></div> <div class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><o:p><font face="Times New Roman" size="3"> </font></o:p></span></div> <div class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">Best regards,</font></span></div> <div class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">Yan Li</font></span></div><div> <br class="khtml-block-placeholder"></div><hr size="1"><a href="https://member.cn.yahoo.com/cnreg/reginfo.html?id=89034" target="blank">雅虎邮箱，终生伙伴！</a><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; 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