How to use PAW pseudopotentials in DMOl3 code?

15 April 2019 1 7K Report

Hello

How to use PAW pseudopotentials in DMOl3 code using Material studio graphical interface for the computations of rare earth metals?

Best Regards.

Witold Piskorz

Hi,

As far as I know, the DMol3 code does not use the plane wave basis set but the the atom-centred numerical basis set to get the Bloch functions. Hence, it does not use the Bloechl's PAW (projector augmented wave) methodology.

Regards,

Witek

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