[Pw_forum] The relax problem

yjunwei2012 yjunwei2012 at 163.com
Tue Apr 22 13:44:31 CEST 2014

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!


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