Hello dear QE users, I have used the 'calculation=relax' to calculation a 48 atomes' system, and I compare the structure data(after relax) with the one from input file(before relax),I find that there has a big difference. Then I import the two structures to Xcrysden, the result as the above two pictures show that, I do not understand why and wonder if some problems with symmetry? I am not sure. I look forward to your suggestion! Thank you!
Best wishes! JWY 2014-04-21 yjunwei2012 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140422/6c62a2ba/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: 552relaxi.in Type: application/octet-stream Size: 3875 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140422/6c62a2ba/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: 552relaxo.out Type: application/octet-stream Size: 188954 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140422/6c62a2ba/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: afterrelax.png Type: image/png Size: 39981 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140422/6c62a2ba/attachment.png -------------- next part -------------- A non-text attachment was scrubbed... Name: beforerelax.png Type: image/png Size: 49743 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140422/6c62a2ba/attachment-0001.png
