Energy per atom of a structure that isn't optimized


#1

When a structure is submitted it seems that the material is automatically optimized to have the lowest energy per atom. I would like to know how much the energy per atom changes when a material is distorted. Is there anyway to calculate the energy per atom of a material that isn’t optimized to the lowest energy through materialsproject.org?


#2

Hi Daniel,

We don’t offer calculations other than our standard workflows for optimization, bandstructure, and elastic constant calculations primarily because our submissions system isn’t intended to be a interface for performing specific DFT calculations, but rather a method by which we can grow the set of distinct materials in our database using feedback from our user community. This is both because our backend computing resources are limited and because some of software we use is not licensed for general use.

However, there are a few things you might be interested in based on your question:

  • The elasticity data can be used to calculate the energy of a strained state of a material. Note that this will only describe distortions of the unit cell, and not the individual atoms. If this is something you’d like more detail on, let me know and I’ll post an example snippet of code from pymatgen.

  • You should be able to get all of the VASP input parameters we use via the calculations details pages, so you could do the VASP calculation with our electronic structure parameters and use your own structural and optimization parameters. You could also use our workflow infrastructure, which is available and documented at https://github.com/hackingmaterials/atomate.