Electron density calculations are not compatible with Bader

lrgresearch / gpaw-tools

gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations

https://www.lrgresearch.org/gpaw-tools/

MIT License

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Closed sblisesivdin closed 2 years ago

sblisesivdin commented 2 years ago

Charge density calculations must be changed to work with Bader analysis and better compatibility with Vesta. The tutorial at https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/wavefunctions/charge/charge.html will be helpful

sblisesivdin commented 2 years ago

OK. @beyzalisesivdin solved this with 000f07219ee76b2a25524cba266f778915101aed.