symmetry and phonon response function calculation

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woffermans
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symmetry and phonon response function calculation

Post by woffermans » Wed Nov 28, 2018 11:51 am

Dear ABINIT friends,

All my systems, that I'm currently investigating, have S2-symmetry. The reason for this symmetry is a correction for a possible artificial uniform electric field due to periodic boundary conditions.
There is an inversion centre and atoms come in twofold: original and symmetry related atoms.

How can I assure that the S2 symmetry is in place during a phonon response function calculation?

Or do I need to apply a ``calculated correction``? And if yes, how?

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