How to create QE's Input File
BURAI1.3 is able to create input file of Quantum ESPRESSO (QE) from chemical formula of material. The 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
You can set HTTP's proxy server.
4) Molecular Dynamics
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.