Dear Prof. Peter Blaha, I quite sure that the orbital isotropic and anisotropic are not important in my cases, which locate in very narrow range for Li, several or dozen ppm. The hyperfine isotropic and anisotropic leads to paramagnetic shift that locate in very broad range, even reach thousands
Dear Prof. Peter Blaha,
I quite sure that the orbital isotropic and anisotropic are not important in my
cases, which locate in very narrow range for Li, several or dozen ppm.
The hyperfine isotropic and anisotropic leads to paramagnetic shift that locate
in very broad range, even reach
Hi,
As I mentioned before, I think you have to use the nmr package can
calculate the orbital part of the NMR shift tensor.
This contribution is a full 3x3 tensor and you can get the anisotropy.
Regards
Am 11.09.2020 um 07:58 schrieb 林敏:
Dear Dr. Peter Blaha,
Thanks for your kind response.
Dear Dr. Peter Blaha,
Thanks for your kind response.
I have run x lawpdm with following setup in case.indm:
-12. Emin cutoff energy
6 number of atoms for which density matrix is calculated
1 3 0 1 2 index of 1st atom, number of L's, L1
2 3
If I understand you rigth, you want to simulate a NMR spectrum with an
external field (and in addition there is a internal field transfered
from the Co moments.
I think what you should do is using x lapwdm with a proper input for
the dipolar contribution.
This will integrate the spin
Dear Wien2K experts,
I am calculating the hyperfine field of lithium in battery materials, which
usually is transition metal oxide, HFF of Li comes from transition metal ions.
I clear that HFFXXX(in case.scf) corresponds to isotropic paramagnetic shift,
while I also have to simulate NMR
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