VASPKIT英文文章.pdf

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VASPKIT: A Pre- and Post-Processing Program for VASP code
Vei Wang,1, Nan Xu,2 Jin-Cheng Liu,3 Gang Tang,4 and Wen-Tong Geng5
1Department of Applied Physics, Xi’an University of Technology, Xi’an 710054, China
2College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China
3Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular
Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China
4Theoretical Materials Physics, Q-MAT, CESAM, Universit e de Li ege, Li ege, Belgium
5School of Materials Science & Engineering, University of Science and Technology Beijing, Beijing 100083, China
(Dated: October 25, 2019)
We present the VASPKIT, a Fortran 90 program that aims at providing a powerful and user-
friendly input/output environment toolkit to perform initial setup for calculations and post-
processing analysis to derive various material properties from the raw calculated data using the
widely-used VASP code. It mainly includes two modules. The pre-processing module is designed to
prepare and manipulate input flles such as the necessary input flles generation, symmetry analysis,
arbitrary supercell transformation, suggested band paths generation for a given crystal structure.
Thepost-processingmoduleisdesignedtoextractandanalyzetherawoutputfllesobtainedfromthe