17 docs tagged with "technique"

Development guide

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

This intranet website is built with Docusaurus framework. The framework relies on Node.js and the content is written in Markdown larnguage. It is very good for documentation and knowledge storage.

Introduction

This is the easiest way to install CASM from source. We first install original CASM using Anaconda from their repository. This will install all dependencies, which is very hard to install manually. Then we uninstall the CASM from repository and reinstall our own version of CASM locally.

Running CASM in Docker Container

Our group website is built with Jekyll with a modified al-folio template. It is stored and deployed directly on Github. I found this template is very beautiful and simple to use. It is highly recommended to create your personal webpage to show case your research.

Submit a job on Fornax

Useful learning materials for Coding and Linux environment

Create an environment using a machine with Internet

- 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)

Hardware