[QE-users] Constraint optimization - change in constraint distance
p.giannozzi at gmail.com
Wed Jan 9 21:11:06 CET 2019
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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> users at lists.quantum-espresso.org
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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