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Graphical user interface for an easy and reliable construction of input files to CP2K

  • Andreas Lynge Vishart
  • Nicolai Ree
  • Kurt V. MikkelsenEmail author
Original Paper
  • 64 Downloads

Abstract

Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as well as the risk for making mistakes. The program is called CP2K Editor, and it provides a user-friendly interface for both new and experienced users. CP2K Editor keeps the construction of the input file simple and manageable. The input files are similarly structured, so they are easy to recognize and adjust if more advanced configurations are needed. Furthermore, we have implemented several methods for analyzing the output data, and a routine to test the best cut-off values. In our group, CP2K Editor has clearly been of great help when creating input files to the CP2K software package.

Keywords

CP2K Editor GUI Interactive Software CP2K Computational chemistry Data analysis 

Notes

Acknowledgements

The authors thank Professor Benedito J. C. Cabral for fruitful discussions. K.V.M. thanks the Center for Exploitation of Solar Energy for support. N.R. thanks H.C. Ørsted Selskabet and Ørsted for financial support in terms of the Ørsted Scholarship 2018.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of CopenhagenCopenhagen ØDenmark

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