ABINIT Discussion Forums

Posted: **Mon Apr 29, 2019 3:00 pm**

Dear all

Is it possible to optimize the structure in Abinit with a fixed Angle?How do I set it?For example, I want to optimize the structure of a monoclinic phase with an Angle of 90,91,90.How can I fix the Angle to optimize the lattice parameters and the position of atoms?

Best wishes

jlwindy

Posted: **Fri May 10, 2019 10:30 pm**

Dear jlwindy,
I think this option has not been implemented so far (optcell options does not contain angles constraints).
Best wishes,
Eric

Posted: **Mon Jun 17, 2019 2:20 pm**

Dear eric
Thanks a lot.I get it.
jlwindy

ABINIT Discussion Forums

Fixed Angle structural optimization

Fixed Angle structural optimization [SOLVED]

Re: Fixed Angle structural optimization

Re: Fixed Angle structural optimization