[QE-users] Berry phase calculation of negatively charged NV center

[Anil Bilgin]

Hello all,

I am trying to calculate the permanent electric dipole moment of a
negatively charged NV center in diamond. All NV centers are oriented along
the 111 direction of diamond, which means that (by symmetry) contributions
to polarizations along all three reciprocal lattice vectors should be equal
in magnitude. While this is the case for my reciprocal lattice vectors
along gdir = 2, 3; gdir = 1 gives me a vastly different answer. If anyone
knows why this calculation is going wrong, or if this kind of calculation
can / cannot be done in this way, please let me know. Other relevant
information is below.

Thank you,
Anil Bilgin

PhD candidate
Pritzker School of Molecular Engineering
University of Chicago


I'm using QE version 6.1+intelmpi-5.1+intel-16.0

Little information about inputs: 'scf' calculations are done on an already
relaxed structure with 215 atoms. Since the supercell is sufficiently
large, k-point mesh is taken to be 1x1x1 (basically the gamma point).
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