I want to calculate the piezoelectric properties and I want to know what is the best software to do this. I am currently using wien2k, but if there are other software better than this, please mention them.
Philip James Hasnip
I've used CASTEP and ABINIT successfully for this. For CASTEP you currently need to do a finite-difference calculation of the Berry phase; for ABINIT you also have the option of using DFPT (density functional perturbation theory).
(I've also tested that ABINIT and CASTEP give the same answer, and they do!)
Hope that helps,
Phil Hasnip
(CASTEP Developer)
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Hamza Elaamri
Philip James Hasnip Thanks sir again
I thank you for your advice and your answers.
Do you have any documents that would help me learn how to do these calculations either by Castep or by Abinit?
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