[ase-users] Relax unit cell with strain

Protik Das protik77 at gmail.com
Fri Jan 12 00:50:44 CET 2018


Hi all,

I need help regarding a cell relaxation problem.

I would like to strain the structure bi-axially and let the other lattice
constant relax.

For example, I want to strain lattice vectors a and b. Keep a & b fixed and
let the c vector relax. Can it be done using any of the classes from
ase.constraints?

Thanks!

-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu <http://latte.ee.ucr.edu/>),
University of California, Riverside.
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