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Berry phase calculations and finite electric fields

VASP (4.6 and higher) is able to calculate the macroscopic electronic polarization of an insulating system through the evaluation of the Berry phase expressions of the "Modern theory of polarization" [85], as modified for the application to USPP's and PAW datasets [86].

In addition, as of VASP.5.2, the Berry phase expressions may be used to calculate the groundstate of an insulator under the application of a finite electric field, using the PEAD approach of Nunes and Gonze [87].



Subsections

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