applying biaxial strain in cubic system

ASE
1

Hi,

I wanted to apply a biaxial strain (along x and y) and relax it along z to my system. I have the cif file of the cubic system, where I can impose the biaxial strain along x and y (by manually multiplying the lattice vectors along x and y by 1.05 for 5% tensile strain) but how can I relax the system along z? Atoms are also free to relax as well.
Is it possible to set this in ASE?

Thanks
Dominic

2

Hi,

Please have a look at ase.filters.FrechetCellFilter (and its mask parameter to make it optimize only some degrees of freedom of the cell).

You can use it with ase.optimize.cellawarebfgs.CellAwareBFGS for best results although it will work with other optimizers as well.

Best regards
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