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 <[email protected]> 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). > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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