5 天之前 · CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of …

Getting CASTEP Academic use. The CASTEP Developers' Group (CDG) and Cambridge Enterprise are excited to announce a cost-free worldwide source code licence to CASTEP and …

2025年1月30日 · The CASTEP developers are pleased to annouce the release of CASTEP v25.1.1. Licenced users can download the source code from the STFC licence site …

Using CASTEP. For the Dassault Systèmes BIOVIA (Materials Studio) documentation for CASTEP see HTML documentation and a downloadable pdf user guide. For the CASTEP …

CASTEP can calculate the optimal arrangement of atoms in a structure, a process called 'geometry optimisation', and can also simulate the dynamical properties of a system using …

A guide to exchange-correlation functionals Albert Bartók-Pártay Science & Technology Facilities Council Rutherford Appleton Laboratory CASTEP Training Workshop 2019

As well as computing band-structures and densities of states CASTEP has several tools for analysis of the electronic structure including: Mulliken population analysis; Hirshfeld population …

Mailing list - there are a growing number of CASTEP questions and answers on the CASTEP forum at JISC. You should browse the archives to see if your question has already been …

CASTEP uses pseudopotentials to represent the interaction between core and valence electrons. CASTEP supports both norm-conserving and Ultrasoft pseudopotentials. Pseudopotentials …

2023年8月20日 · A new community documetation site for CASTEP is availble at castep-docs.github.io. This aims to cover all the functionality of the academic release of CASTEP, as …