Visualization of the results of the ab initio calculations is important for the analysis of these results. It improves the quality of the analysis by supplementing the plain numbers received as the output of the calculations with various graphical images and facilitates the analysis of the results. In addition to that visualization helps avoiding some mistakes or inconsistencies. Various tools have been used in this work to construct the unit cell models of the calculated lattices, to check and analyze the calculated lattice structure before and after the relaxation, to plot total and difference electron charge density maps.
CITATION STYLE
Gopejenko, V., & Gopejenko, A. (2018). Using applications and tools to visualize ab initio calculations performed in VASP. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 10850 LNCS, pp. 489–496). Springer Verlag. https://doi.org/10.1007/978-3-319-95270-3_41
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