[Pw_forum] The relax problem

yjunwei2012 yjunwei2012 at 163.com
Wed Apr 23 03:04:16 CEST 2014

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! 



发件人:manchugh at iitk.ac.in
发送时间:2014-04-23 05:04
主题:Re: [Pw_forum] The relax problem
收件人:"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 
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! 
> JWY 
> 2014-04-22 
> yjunwei2012_______________________________________________ 
> Pw_forum mailing list 
> Pw_forum at pwscf.org 
> http://pwscf.org/mailman/listinfo/pw_forum 

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