How to do spontaneous polarization calculcation using berry phase method in castep academic version (Ubuntu).
Hi Cheralaahthan S K
Check out the CASTEP documentation here: https://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/pdfs/castep.pdf
Pg 59, section "Requesting Polarization," provides a detailed explanation of how to implement the Berry Phase approach for spontaneous polarization.
Best,
Gabriel Vinicius
The up to date documentation on how to access this may be found at https://castep-docs.github.io/castep-docs/documentation/Phonons/Castep_Phonons/Running-phonon-calculations/#sec:berry-fd
Gabriel Vinicius Thanks for the reply, but I don't have Material Studio currently; I only have the academic version, which can be used through only Linux.
Robert Lawrence has already linked to the most recent documentation on how to do this. If you had already looked at the Materials Studio documentation, then you'll be pleased to know that some of the restrictions listed there no longer apply - in particular, you can now do a Berry phase polarisation calculation when using ultrasoft pseudopotentials.
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