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

[Paolo Giannozzi]

I can confirm that the latest version of the code yields the same results.
No idea why. Do you get a similar behavior without spin polarization?

Paolo

On Tue, Dec 17, 2019 at 8:05 AM Anil Bilgin <bilgin at uchicago.edu> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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