[ase-users] Relax unit cell with strain

[Protik Das]

Worked perfectly! Thanks!

On Fri, Jan 12, 2018 at 1:00 AM, James Kermode <james.kermode at gmail.com>
wrote:

> Hi Protik,
>
> ase.constraints.UnitCellFilter has a mask argument that (nearly) does what
> you need:
> https://wiki.fysik.dtu.dk/ase/ase/constraints.html#ase.
> constraints.UnitCellFilter
>
> For mask you need to pass a 6-element logical array, which specifies which
> strain components are free to relax, in the Voigt order [eps_xx, eps_yy,
> eps_zz, eps_yz, eps_xz, eps_xy].  For an orthorhombic crystal
> mask=[False,False,True,False,False,False] should do what you want.
>
> Best wishes,
> James.
>
> > On 11 Jan 2018, at 23:50, Protik Das via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
> >
> > 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),
> > University of California, Riverside.
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>


-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu <http://latte.ee.ucr.edu/>),
University of California, Riverside.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180112/56a27d1b/attachment.html>