symmetry and phonon response function calculation
Posted: 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?
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?