<div dir="ltr">Try calculating it and report it here. That will be a nice exercise for you. <br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Apr 30, 2013 at 1:42 PM, 李晓川 <span dir="ltr"><<a href="mailto:18733462676@163.com" target="_blank">18733462676@163.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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 <<a href="mailto:yun.wang@griffith.edu.au" target="_blank">yun.wang@griffith.edu.au</a>>编写：<div class="HOEnZb"><div class="h5"><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>
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