Fixed Angle structural optimization  [SOLVED]

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jlwindy
Posts: 32
Joined: Tue Jan 08, 2019 4:11 pm

Fixed Angle structural optimization  [SOLVED]

Post by jlwindy » 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
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ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Fixed Angle structural optimization

Post by ebousquet » 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
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jlwindy
Posts: 32
Joined: Tue Jan 08, 2019 4:11 pm

Re: Fixed Angle structural optimization

Post by jlwindy » Mon Jun 17, 2019 2:20 pm

Dear eric
Thanks a lot.I get it.
jlwindy
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