[Pw_forum] The relax problem

manchugh at iitk.ac.in manchugh at iitk.ac.in
Tue Apr 22 17:34:11 CEST 2014

Dear JWY

Your output file still has the same number of atoms. There is no problem
with your system. You can see the missing atoms in the image you sent by
using "Number of units drawn" option in Modify tab of xcrysden.

Thank you
Ph.D student
IIT Kanpur

> 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!
> 2014-04-22
> yjunwei2012_______________________________________________
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