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First of all make sure both phases are stable or not, to check stability of any phase, find mechanical stability and dynamical stability. From mechanical stability, I am referring to stiffness matrix should be positive definite, and dynamical stability means no imaginary vibration frequency exists. Compare stability of two phases Basically you need to find ...


5

A useful reference for this is [1], which describes how to compute the energy, forces, and stress tensor efficiently when performing PBC calculations using Gaussian atomic orbitals. Assuming you can calculate forces, the stress isn't too much more challenging to calculate. For a uniform lattice deformation due to strain $\epsilon_{ab}$, the stress is ...


2

I got the answer to this question on the GROMACS forum which can be found here. the thermostat influence in the non-equilibrium cosine perturbation approach is automatically taken care by GROMACS, which biases termperature rescaling based on the velocity profile of fluid particles. However, some thermostats will introduce additional ‘artificial’ viscosity, ...


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