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How to create QE's Input File

BURAI1.3 is able to create input file of Quantum ESPRESSO (QE) from chemical formula of materialThe following two are how-to.

1) Formula to CIF

Input chemical formula to searching field and press ENTER. Corresponding Crystallographic Information Files (CIFs) will be listed.

2) CIF to QE's Input File

Selecting one of CIFs opens a new panel, where QE's input files are associated and you can edit them.

How to calculate

If QE is installed into your machine, calculations are performed as following.

1) Geometry Optimization

2) Density Of States

3) Band Structure

Proxy Server

You can set HTTP's proxy server.

4) Molecular Dynamics

Materials API

You can set API_KEY of Materials API.

Paths of QE and MPI

You can set paths of install directories of QE and MPI.

How to create Model

You can create model of super cell and slab system.

1) Super Cell

2) Slab System

Design of Atomic Viewer

You can edit design of atomic viewer, e.g. Ball&Stick model or background color.

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