I am usind 2D sheet and I want to apply strain using VASP Do I have to do it by increasing the unit cell axis . Can anyone please help. ALso is it necessary to change PSTRESS tag in INCAR for it.
In case of uni-axial strain. The unit cell of a given crystal structure is strained according to the applied strain. The strained cell parameters a′i can be calculated from the equilibrium cell parameters ai and the homogeneous strain tensor.
a′iα = aiα + ∑ β ǫαβaiβ.
The atoms in the strained unit cell are allowed to relax to their new equilibrium positions. The total energy of the system is calculated after complete relaxation. For a given strain tensor, this process is repeated for strains of different signs and magnitudes. Hooke’s law is valid only within the elastic region. Therefore to ensure that the applied strains are within the harmonic region, the magnitude of strains ranging only from -0.02 to +0.02 are used. The total energy is plotted as a function of the magnitude of strain (γ) for a given strain tensor ǫij.
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