[Pw_forum] The relax problem
yjunwei2012 at 163.com
Wed Apr 23 03:04:16 CEST 2014
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!
发件人：manchugh at iitk.ac.in
主题：Re: [Pw_forum] The relax problem
收件人："PWSCF Forum"<pw_forum at pwscf.org>
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.
> 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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