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 <[email protected]> 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 > > -- > This email was Anti Virus checked by Security Gateway. > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
