hello,
I'm trying to get the values in this paper (10.1016/j.mechmat.2018.10.009) using VASP.
it is explained in the paper that to get residual surface stress M11 and elastic constants, I should apply gradients of displacement in the POSCAR file but I don't know how to do that.
if anybody knows I'd appreciate your answer.
thanks.
it is not difficult for you to write a tool by yourself. ASE is a module in python language. you can use it conveniently to read poscar, change atoms positions and write a new poscar.
I think it just means that the stress and elastic constants have to be calculated numerically, by changing the lattice vectors and atomic positions and computing the new energies, then taking derivatives. I'm not a VASP expert, but I think it can do that automatically; see here, for example:
https://www.researchgate.net/post/How_VASP_calculate_elastic_constants
If it can't, there are lots of scripts and frameworks to do this kind of thing, so I'm sure you can find something useful.
Be careful to make sure everything is well-converged, especially with respect to the plane-wave cut-off. I don't think VASP corrects for the finite basis set, so the cut-off might have to be very high to get good results.
- Badges
- Science topic
- Similar topics
- Psychology
- Mental Processes
- Learning