8 docs tagged with "research"

- Cluster expansion (CE) model//pubs.acs.org/doi/10.1021/acs.chemmater.0c02695

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- Use exe_T.sh to generate a monte.json and execute Monte Carlo

NEB basics

Phonopy can be used to compute vibrational properties of solid-state materials. It uses DFT codes (VASP, CASTEP, and Quantum Espresso) as force calculator.

1. Create prim.json file -> this file contains structural information about the primitive cell (we usually use exp cell) and initialize project:

How to run

Example: NaSiCON $\ce{NaxZr2SiP{4-x}O_{12}}$(x = 1-4)