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Using Applications and Tools to Visualize ab initio Calculations Performed in VASP

  • Viktors Gopejenko
  • Aleksejs Gopejenko
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 10850)

Abstract

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.

Keywords

Visualization of the ab initio calculations Model Crystalline lattice Total and difference electron charge density map 

Notes

Acknowledgment

This research has been supported by Ventspils International Radio Astronomy Centre Ventspils University College.

Ab initio calculations have been carried out using the Marconi supercomputer system at the Cineca computational HPC Simulation Centre (Italy).

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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.ISMA UniversityRigaLatvia
  2. 2.Ventspils University CollegeVentspilsLatvia
  3. 3.Institute of Solid State Physics, University of LatviaRigaLatvia

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