[Pw_forum] The relax problem

[yjunwei2012]

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 

2014-04-22



yjunwei2012
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140422/4b90880e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Result.zip
Type: application/zip
Size: 133115 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140422/4b90880e/attachment.zip>