ZenGen: a tool for the generation of ordered configurations

J.-C. Crivello1, R. Souques1, A. Breidi1 and J.-M. Joubert1


1CMTR-ICMPE-CNRS,2-8, rue Henri Dunant, 94320 Thiais, France. e-mail: crivello [a] [t] icmpe.cnrs.fr


Introduction

"ZenGen" is a script-tool which aims to automatically generate first principles input files of all the ordered configurations of a given crystal structure generated by assigning each element to each crystal site. Coupled with a DFT code, such as VASP, the heat of formation of every end-member can be easily used in the thermodynamic modeling of the considered phase. "ZenGen" is a free and open source code under CELIL-B license, which could be downloaded from this page

Documentation

Manual : html - pdf


Reference

Please cite the folowing citation by using ZenGen:

Crivello, J.-C.; Souques, R.; Breidi, A.; Bourgeois, N. & Joubert, J.-M.
"ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr--Mo--Ni--Re system as a case study".
Calphad, 2015, 51, p. 233-240
.
http://doi.org/10.1016/j.calphad.2015.09.005

Click on this link to get the pdf-poster presented in Calphad XLII .


Download ZenGen

please fill the form to get the latest version of ZenGen

Tutorial on the Mo-Re system in chi phase avalaible here: here !


Acknowledgements

The financial support from the Agence Nationale de la Recherche (ANR) Project is acknowledged: Armide 2010 BLAN-912-01 and MMCD 2011 LABX-022-01.


zengen-v3.00-2016