[Pw_forum] dipole-dipole contribution in hyperfine calculation
Jones Tsz-Kai Wan
jwan at phy.cuhk.edu.hk
Wed Dec 2 12:21:37 CET 2009
Dear GIPAW/PWSCF users,
I'm testing the hyperfine calculation with gipaw via calculating the
HF tensor of a bare C atom (occupation: 3 spin-up and 1 spin-down). I
expect the dipole-diplole interaction should be non-zero (due to the 2
spin-up 2p-orbitals. However, I found that the dipole part is
vanishing.
Regards,
Jones
******************************** HFI ********************************
C 1: g_n = 1.404823 MHz
C 1 hfi_dipole 0.000000 0.000000 0.000000
C 1 hfi_dipole 0.000000 0.000000 0.000000
C 1 hfi_dipole 0.000000 0.000000 0.000000
C 1 hfi_dipole 0.000000 0.000000 0.000000
Fermi contact term: bare reconstruction total
0.000000 264.230322 264.230322
**** ZORA ****
0.000000 261.557210 261.557210
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