<div style="line-height:1.7;color:#000000;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 id="divNeteaseMailCard"></div><br>At 2013-04-30 00:42:32,"李晓川" <18733462676@163.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="line-height:1.7;color:#000000;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 id="netease_mail_footer"><div id="netease_mail_footer"><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 id="mobile_set" sys="1" log="1" logid="free_sms_20120504" href="http://shouji.163.com" target="_blank" style="color:#0000FF">了解更多</a></div></div>
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