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Introduction

is a method for high-throughput computational materials design. It automates calculations using ab initio electronic structure methods such as VASP and Quantum Espresso.

can calculate physical properties such as: relaxed geometries, electronic and phonon band structures, magnetic properties, and thermodynamic properties.

It features powerful post-processing tools to automatically generate plots of band structure and density of states, as well as plots of phase diagrams. can also be utilized to extract properties such as heat capacity, formation energy, and magnetic configuration.

start.txt · Last modified: 2014/11/12 19:23 by frose