[QE-users] Constraint optimization - change in constraint distance

[Paolo Giannozzi]

DIstances are in a.u. unless otherwise stated: 3.325 a.u. = 1.76 A


On Wed, Jan 9, 2019 at 7:32 PM PARISA ALAMDARI <p.alamdari at aut.ac.ir> wrote:

>
> Dear QS users,
>  I tried to do constraint geometry optimization by fixing the distance
> between one carbon of ethylene and one carbon of graphene with double
> vacancy. I attached  my input  file to this message. The job was done, but
> the distance changed from initial value of 3.325 to final value of 1.76 A .
> Please let me know waht is the problem.
> Thank you in advance,
> Parisa Alamdari,
> PhD Student,
> AUT, Iran
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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