Ideal candidate: scientists skilled in Density Functional Theory and proficient in python.
The aim of this task is to create a python package that implements automatic convergence tracking mechanism for a materials simulations engine. The convergence is tracked with respect to the k-point sampling inside a reciprocal cell of a crystalline compound.
- automatically find the dimensions of a k-point mesh that satisfy a certain criteria for total energy (eg. total energy is converged within dE = 0.01meV)
- the code shall be written in a way that can facilitate easy addition of convergence wrt other characteristics extracted from simulations (forces, pressures, phonon frequencies etc)
- the code shall support VASP or Quantum ESPRESSO
- correctly find k-point mesh that satisfies total energy convergence parameters for a set of 10 materials, starting from Si2, as simplest, to a 10-20-atom supercell of your choice
- modular and object-oriented implementation
- commit early and often - at least once per 24 hours
We leave exact timing to the candidate. Must fit Within 5 days total.
As a user of this software I can start it passing:
- path to input data (eg. pw.in / POSCAR, INCAR, KPOINTS) and
- kinetic energy cutoff
as parameters and get the k-point dimensions (eg. 5 5 5).
- create an account at exabyte.io and use it for the calculation purposes
- suggested modeling engine: Quantum ESPRESSO