Hello QE community,
I am trying to study the material under uni-axial strain. I put the atomic
coordinates in crystal coordinate and then apply the strain to the lattice
vectors.
For example,
If S is my original (unstrained) lattice vectors:
array([[ 1.98619742 , 7.132231003, 0. ],
[-1.986197815, 7.132230891, 0. ],
[ 0. , 0. , 13.586526936]])
Then applying 1% strain (tensile) to S along x-axis, would result
Strained_lattice=array([[ 2.0060593942, 7.132231003 , 0. ],
[-2.0060597931, 7.132230891 , 0. ],
[ 0. , 0. , 13.586526936 ]])
After this lattice determination, I want to relax (or vc-relax) structure in
such a way that it respects Poisson's ratio (keeping constant Poisson's ratio).
My question is:
1.
Do I just "relax" the structure? or
2.
"vc-relax" with cell_dofree=
'fixa'
3.
Or which cell_dofree would be appropriate?
Thank you.
Best
Rijan Karkee
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