[Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

[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: linmin at stu.xmu.edu.cn





> On Jan 27, 2020, at 6:04 PM, 踢球者 <2236673859 at 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