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<DIV><FONT color=#000000 size=3 face=宋体>Dear
manchugh，</FONT></DIV>
<DIV> Thank you for your reply! I still have some problems and
need your help. When we relax the system, how can we judge the relax
result is successful or fail? and is there have some big different
aspects between relax and vc-relax? Thank you again!</DIV>
<DIV> </DIV>
<DIV>Best wishes! </DIV>
<DIV>JWY</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV align=left><FONT color=#c0c0c0 size=2 face=Verdana>2014-04-23</FONT></DIV>
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<DIV align=left><FONT color=#c0c0c0 size=2 face=Verdana><SPAN
id=_FlashSignName>yjunwei2012</SPAN></FONT></DIV>
<DIV><FONT size=2 face=Verdana>
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<DIV><FONT size=2
face=Verdana><STRONG>发件人：</STRONG>manchugh@iitk.ac.in</FONT></DIV>
<DIV><FONT size=2
face=Verdana><STRONG>发送时间：</STRONG>2014-04-23 05:04</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>主题：</STRONG>Re: [Pw_forum] The relax
problem</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>收件人：</STRONG>"PWSCF
Forum"<pw_forum@pwscf.org></FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>抄送：</STRONG></FONT></DIV>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV><FONT size=2 face=Verdana>
<DIV>Dear JWY </DIV>
<DIV> </DIV>
<DIV>Your output file still has the same number of atoms. There is no problem </DIV>
<DIV>with your system. You can see the missing atoms in the image you sent by </DIV>
<DIV>using "Number of units drawn" option in Modify tab of xcrysden. </DIV>
<DIV> </DIV>
<DIV>Thank you </DIV>
<DIV>Manjusha </DIV>
<DIV>Ph.D student </DIV>
<DIV>IIT Kanpur </DIV>
<DIV>India </DIV>
<DIV> </DIV>
<DIV>> Hello dear QE users, </DIV>
<DIV>> I have used the 'calculation=relax' to calculation a 48 atomes' system, </DIV>
<DIV>> and I compare the structure data(after relax) with the one from input </DIV>
<DIV>> file(before relax),I find that there has a big difference. Then I </DIV>
<DIV>> import the two structures to Xcrysden, the result as the above two </DIV>
<DIV>> pictures show that, I do not understand why and wonder if some problems </DIV>
<DIV>> with symmetry? I am not sure. </DIV>
<DIV>> I look forward to your suggestion! Thank you! </DIV>
<DIV>> </DIV>
<DIV>> Best wishes! </DIV>
<DIV>> JWY </DIV>
<DIV>> </DIV>
<DIV>> 2014-04-22 </DIV>
<DIV>> </DIV>
<DIV>> </DIV>
<DIV>> </DIV>
<DIV>> yjunwei2012_______________________________________________ </DIV>
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