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CASTEP: Interfacing

Q. I already have a run set up in Abinit/Quantum Espresso/VASP. How can I set up a similar calculation using CASTEP?

A. ???

Q. How can I convert my CASTEP run output to use the Henkelman Bader analysis code?

A. Since CASTEP v17 there has been a conversion program called den2vasp which can convert a CASTEP formatted density file (generated by setting

write_formatted_density = true

in your .param file) into a VASP formatted CHGCAR file.

This can then be used with the bader analysis program from

http://theory.cm.utexas.edu/henkelman/code/bader/

to do an 'atoms in molecules' charge-density analysis using

bader CHGCAR

with other options available as described on their website.

NB This is only the valence part of the charge density and does not include any contribution from the ionic cores or augmentation charges.

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