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

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Augmented Reality, Virtual Reality, and Computer Graphics (AVR 2018)

Part of the book series: Lecture Notes in Computer Science ((LNIP,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.

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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).

Author information

Authors and Affiliations

  1. ISMA University, Riga, Latvia

    Viktors Gopejenko

  2. Ventspils University College, Ventspils, Latvia

    Viktors Gopejenko

  3. Institute of Solid State Physics, University of Latvia, Riga, Latvia

    Aleksejs Gopejenko

Authors
  1. Viktors Gopejenko
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  2. Aleksejs Gopejenko
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Corresponding author

Correspondence to Viktors Gopejenko .

Editor information

Editors and Affiliations

  1. University of Salento, Lecce, Italy

    Lucio Tommaso De Paolis

  2. University of Paris-Sud, Orsay, France

    Patrick Bourdot

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Gopejenko, V., Gopejenko, A. (2018). Using Applications and Tools to Visualize ab initio Calculations Performed in VASP. In: De Paolis, L., Bourdot, P. (eds) Augmented Reality, Virtual Reality, and Computer Graphics. AVR 2018. Lecture Notes in Computer Science(), vol 10850. Springer, Cham. https://doi.org/10.1007/978-3-319-95270-3_41

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  • DOI: https://doi.org/10.1007/978-3-319-95270-3_41

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-95269-7

  • Online ISBN: 978-3-319-95270-3

  • eBook Packages: Computer ScienceComputer Science (R0)

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