So you seem to look for Na or Li-NMR results ?
For a spin-polarized case, x_nmr needs -up or -dn
But I do not remember, if we ever tried it, but in principle it should work.
If it is a Li+ or Na+ it will be very similar to the reference material
and not provide the main effect.
In any case, you seem to look for a transfered hyperfine field and the
main contribution will be the contact term (coming from the 4s TM atoms,
reaching to the Na-nucleus. Check :HFFxxx in the scf file.
You can of course also calculate the dipol term using lapwdm (on a Na+
it should be very small) and the external dipol term using dipan (also
here, my guess it that it is very small (check convergence with distance
in dipan - a lattice sum is hard to converge in direct space), unless
your structure has a very anisotropic environment around Na/Li.
Am 28.01.2020 um 16:38 schrieb 林敏:
Dear Prof. Peter Blaha,
Thank you very much for your reply.
Very sorry for confusing you.
Here, the paramagnetic system, I mean the open shell system or spin polarize
calculation, specifically is transition metal oxide, which usually are
insulator/semiconductor.
From your reply, I still suppose that x_nmr doesn’t work for such system. The
error message is no case.vsp file, while I have case.vsp(up/dn).
About the dipole part, what I want to calculate is the hyperfine interaction
between transition metal ions (TM) and observed nucleus (Li+/ Na+...), rather
than TM nucleus themselves. The isotropic part is very easy done in normal SCF
calculations. But the dipole part, can the magnetic field of TM be seen as
external field for observed nucleus ? So I have to use DIPAN?
Right?
Best regards,
Min
———————————————
Min Lin
2018 Ph. D student
Physical Chemistry
Chemistry Department Chemistry & College of Chemistry and Chemical Engineering
Xiamen University
China
e-mail: lin...@stu.xmu.edu.cn
On Jan 27, 2020, at 6:04 PM, 踢球者 <2236673...@qq.com> wrote:
Dear Wien experts,
Is calculating the chemical shielding (orbital part) in paramagnetic system
using x_nmr_lapw available ?
I suppose not after reading the UG carefully.
I find that, there is a program in WIEN2k, lapwdm.
"RINDEX=3 LSINDEX=3: <X> is the orbital part of the hyperfine field at the nucleus
(for a converged calculation at the very end)"
Is this for chemical shielding ?
By the way, in this program: RINDEX=3 LSINDEX=5: <X> is the spin dipolar part of the
hyperfine field at the nucleus (for a converged calculation at the very end). Here, what is the
difference between DIPAN program doing and "spin dipolar part of the hyperfine field"
?
About the DIPAN. Why I have to input spin moments of atoms? Why not
calculating using spin density directly?
Best wishes,
Min
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