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PyDEF 2.0: An Easy to Use Post‐treatment Software for Publishable Charts Featuring a Graphical User Interface
Author(s) -
Stoliaroff Adrien,
Jobic Stéphane,
Latouche Camille
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25543
Subject(s) - graphical user interface , computer science , software , interface (matter) , user interface , computational science , point (geometry) , plot (graphics) , computation , matrix (chemical analysis) , programming language , chemistry , operating system , mathematics , statistics , geometry , bubble , chromatography , maximum bubble pressure method
Herein we present an open‐source program automating the post‐treatment of solid‐state ab initio calculations performed with VASP, the most used solid‐state simulation package. The program plots Density of States (DOS) and Band Diagrams, enabling the user to conduct efficiently a detailed study of electronic properties of a material. Our tool includes a complete module dedicated to point defects studies, proposing various corrections which can be activated at will and innovative property calculations such as defect concentrations. This is the first program of its kind to offer a direct plot of the stability domain of the studied matrix with respect to its components’ chemical potentials. We also implemented the retrieval of optical indices ɛ 1 and ɛ 2 , the computation of the refractive and extinction coefficients ( n , k ) and the reflexivity R of the material. All features of the piece of software are available through a thoroughly designed user‐friendly, elegant and efficient Graphical User Interface (GUI) to be accessible to material scientists with various expertises, from both the experimental and theoretical sides. All figures are of publishable quality and can be customized as desired. © 2018 Wiley Periodicals, Inc.