I have not carried out this calculation without spin polarization. However, spin polarization should be supported according to the source file header. Also, I believe not doing a spin-polarized calculation would yield an unphysical result, as the NV- center in diamond has a net spin. I suspect the simulation would not converge and bounce around the many close-to-degenerate answers in the case of spin unpolarized calculations?
Thank you, Anil Bilgin On Thu, Dec 19, 2019 at 7:12 AM Paolo Giannozzi <[email protected]> wrote: > 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 > > _______________________________________________ > 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
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