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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