Dear manchugh?
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!
Best wishes!
JWY
2014-04-23
yjunwei2012
????manchugh at iitk.ac.in
?????2014-04-23 05:04
???Re: [Pw_forum] The relax problem
????"PWSCF Forum"<pw_forum at pwscf.org>
???
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
Manjusha
Ph.D student
IIT Kanpur
India
> 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
>
>
>
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