[Pw_forum] Equilibrium Lattice Constant

[Mofrad, Amir Mehdi (MU-Student)]

Dear all,


Based on the materials available on the internet, I have realized that apparently there are two ways to find the lattice constant:


1. After finding the the converged cutoff from scf calculations, use that value for different lattice parameters and find the corresponding minimum energy.

2. Use "vc-relax" for different values of cutoff and find the lattice constant that gives you the minimum energy.


Which one is more accurate? And, is there more than that to do find the lattice parameter?


P.S. I want to find the lattice constant of a material consisting only of Si and O.


Any help would be thoroughly appreciated.


Best,


Amir M. Mofrad
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