yes.<br>except this,i want to know how much the difference of Tc calculated with different pseudopotential is .<br><br><br><br><br>发自我的小米手机<br><br>Yun Wang <yun.wang@griffith.edu.au>编写：<br><br><div dir="ltr">The validity of the optimization results using PWscf can be verified through the comparison with the available experimental data.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Apr 30, 2013 at 3:19 PM, GAO Zhe <span dir="ltr"><<a href="mailto:flux_ray12@163.com" target="_blank">flux_ray12@163.com</a>></span> wrote:<br>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height:1.7;font-size:14px;font-family:arial">According to the pointview of methods/theories implemented in DFT codes, all of the relaxed structures from QE, VASP and CASTEP are definitely reliable.<br>

But, these codes use different pseudo-potentials, which induce slight fluctuation to the final structure.<br>Most important, all the structures should be obtained from the converged computational parameters. Otherwise, there is no code being able to provide "reliable" structure.<br>

<br><div>--<br><div>GAO Zhe, Dr., 
<div>Research Engineer, Quartz,</div>
<div>Saint-Gobain Research (Shanghai),</div>
<div>No. 55, Wenjing-road, Minhang-district, Shanghai, China</div></div></div><div></div><br>At 2013-04-30 00:42:32,"李晓川" <<a href="tel:18733462676" value="+18733462676" target="_blank">18733462676</a>@<a href="http://163.com" target="_blank">163.com</a>> wrote:<br>

 <blockquote style="PADDING-LEFT:1ex;MARGIN:0px 0px 0px 0.8ex;BORDER-LEFT:#ccc 1px solid"><div style="line-height:1.7;font-size:14px;font-family:arial">dear all<div>       According to my trying with different software,i found that there is a large difference between relaxiation with pwscf and other software(e.g.vasp and castep),So i want to know wh ether the relaxiation of pwscf is reliable? And can  you provide some suggestions? </div>

</div><br><br><span title="neteasefooter"><span><div><div style="border-top:#cccccc 1px solid;padding:10px 5px;font-size:12px;color:#666;line-height:22px">来自网易手机号码邮箱<a href="http://shouji.163.com" style="color:#0000ff" target="_blank">了解更多</a></div>

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</span></span></blockquote></div><br><br><span title="neteasefooter"><span></span></span><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><font face="Helv"><font face="Helv">
<p>Dr. Yun Wang<br>Research Fellow<br>Centre for Clean Environment and Energy<br>Griffith School of Environment<br>Gold Coast Campus, Griffith University<br>QLD 4222, Australia<br>Tel:(61-7) 5552 8456<br>Fax:(61-7) 5552 8067</p>

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