Dear Gregor, I'm just calculating HF tensor of an isolated Si atom, so I don't think magnetic response matters. Below is summary of calculation.
QE version 4.1.1 Spin-polarization: 3 up and 1 down Simulation cell: 10-angstrom cubic simulation cell Ewfccut: 30 Ry PP of Si:obtained at http://www-int.impmc.upmc.fr/~software/gipaw/pseudopotentials.html Besides Si atom, I also got zero dipole term for C, N, and O. Regards, Jones On Wed, Dec 9, 2009 at 3:02 PM, Gregor Mali <gregor.mali at ki.si> wrote: > Dear Jones Wan > >> >> HF of Si: >> >> ?Si ? 1: g_n = -1.110574 ? ? ? ? ? ? ? ? ?MHz >> ?Si ? 1 ?hfi_dipole ? ? ? 0.000000 ? ? ? 0.000000 ? ? ? 0.000000 >> ?Si ? 1 ?hfi_dipole ? ? ? 0.000000 ? ? ? 0.000000 ? ? ? 0.000000 >> ?Si ? 1 ?hfi_dipole ? ? ? 0.000000 ? ? ? 0.000000 ? ? ? 0.000000 >> >> ?Si ? 1 ?hfi_dipole ? ? ? 0.000000 ? ? ? 0.000000 ? ? ? 0.000000 >> >> Fermi contact term: ? ? ? ?bare ? ? reconstruction ? ? ?total >> ? ? ? ? ? ? ? ? ? ? ? ? ?0.000000 ? ? ?45.266354 ? ? ?45.266354 >> ?**** ZORA **** >> ? ? ? ? ? ? ? ? ? ? ? ? ?0.000000 ? ? ?42.470825 ? ? ?42.470825 > > So far I've never obtained dipole coupling equal to zero! Are you sure > that there are no mistakes in your spin-polarized scf calculation? > > (For example, the materials that I study are paramagnetic at room > temperature, and antiferromagnetic at low temperature. However, if I > want to obtain information on hyperfine coupling related to the > paramagnetic state, I start with ferromagnetic arrangement of spins. > This arrangement more accurately resembles the state of my material at > room temperature and strong external magnetic field. > I mention this because one reason for zero dipole term might be > antiferromagnetic arrangement of spins. In such an arrangement > contributions of neighbouring spins to dipole tensor could cancel one > another.) > > Best regards. > > Gregor > > Gregor Mali > National Institute of Chemistry > Ljubljana, Slovenia > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
