Skip to content

Optimal lattice rescaling for EV curves #108

Description

@lukeamyers

Uniform lattice scaling for the next volume leads to an inefficient guess. So the calculation of the energy at the next point takes longer than it should. It should be possible to consider how each lattice parameter has change from the previous point on the EV curve and scale accordingly. This is a minor issue, but could be helpful for materials that have significant stress-strain anisotropy.

For example, graphite will stretch and compress more along the normal vector of the graphene sheets, so the POSCAR should be scaled accordingly between each volume calculation for a better initial guess.

Just putting this here for future consideration.

Metadata

Metadata

Assignees

No one assigned

    Labels

    enhancementNew feature or request

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions