Hi, I am trying to calculating dislocation activation energy using LAMMPS NEB. I successfully obtained the energy change, but there are two energy maxima. I observed the changes in atomic positions using OVITO and speculated that the first maximum was due to dislocation nucleation, while the second maximum was due to dislocation slip. I wanted to analyze only dislocation nucleati…

When trying to import the api module, I get the error “TypeError: SeparationPlane.init() got an unexpected keyword argument ‘point_groups_permutations’”. This code worked around a week or two ago, but no longer does. This occurs from just importing, so I’m unsure what is causing this. I’ve tried reinstalling modules, updating them, and running on different versions of Python but er…

I’d like to generate a list of formulas from MP and their associated bandgaps. I am not specific about the material type or domain. I suggest need a substantial number of (material, property) pairs. What is the best way of doing this? So let’s say that all I need is a list of 1000 records of the form [“material_id”,“formula_pretty”,"band_gap”]) Is there a way of doing this effici…