[Wien] hyperfine field anisotropic of Li in battery materials

[Peter Blaha]

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 densitywithin the Li sphere.
Dipan only gives you contriutions from further away, which is usually 
very small and I've never used it.

However, the main contribution should be the orbital contribution and 
you should use the NMR package (x_nmr).

Am 10.09.2020 um 15:46 schrieb 林敏:
> 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 spectrum (the shape of spin 
> sideband) with hyperfine field anisotropic.
> 
> After careful check the mail list, I believe DIPAN is what I have to 
> use. Am I right?
> 
> If so, I have several questions:
> 
> 1. DIPAN use a lattice summation over the magnetic moments of all sites, 
> which attribute all spin density to certain nucleus as point magnetons. 
> Other codes, such as CP2K, CRYSTAL and VASP integral the spin density 
> directly. What is the pros and cons for this two schemes?
> 2. A example hyperfine field anisotropic output of CP2k is:
>                          -1.5614239048         5.8480253506        
> -4.2472955850
>       A_ani [Mhz]         5.8480253506         4.0184112292         
> 0.8464507946
>                          -4.2472955850         0.8464507946        
> -2.4569873244
>   Which is a symmetric 3x3 traceless matrix.
> 
> While in DIPAN, I get :
>    Matrix of dipolar fields
>        0.0000     -0.0001      0.0000      0.0000      0.0448      
> 0.0448     -0.0028     -0.0028
>       -0.0005      0.0041     -0.0005      0.0041
>       -0.0003      0.0000      0.0000      0.0000      0.0244      
> 0.0244     -0.0024     -0.0024
>        0.0041     -0.0013      0.0041     -0.0013
>        0.0000      0.0000      0.0000      0.0000     -0.1359      
> 0.0260      0.0030     -0.0017
>       -0.0024      0.0045     -0.0019     -0.0028
>        0.0000      0.0000      0.0000      0.0000      0.0260     
> -0.1359     -0.0017      0.0030
>       -0.0019     -0.0028     -0.0024      0.0045
>        0.0001      0.0000     -0.0001      0.0000      0.0022      
> 0.0413     -0.0015      0.0057
>        0.0045     -0.0020     -0.0039     -0.0027
>        0.0001      0.0000      0.0000     -0.0001      0.0413      
> 0.0022      0.0057     -0.0015
>       -0.0039     -0.0027      0.0045     -0.0020
>       -0.0004     -0.0001      0.0001     -0.0001     -0.0968      
> 0.3749      0.0000     -0.0022
>        0.0009      0.0012     -0.0002      0.0015
>       -0.0004     -0.0001     -0.0001      0.0001      0.3749     
> -0.0968     -0.0022      0.0000
>       -0.0002      0.0015      0.0009      0.0012
>       -0.0001      0.0001     -0.0001     -0.0001      0.2796     
> -0.2378      0.0008     -0.0002
>        0.0000     -0.0022      0.0015     -0.0003
>        0.0005     -0.0000      0.0001     -0.0001     -0.1254     
> -0.1691      0.0011      0.0014
>       -0.0022      0.0000     -0.0003     -0.0010
>       -0.0001      0.0001     -0.0001     -0.0001     -0.2378      
> 0.2796     -0.0002      0.0008
>        0.0015     -0.0003      0.0000     -0.0022
>        0.0005     -0.0000     -0.0001      0.0001     -0.1691     
> -0.1254      0.0014      0.0011
>       -0.0003     -0.0010     -0.0022      0.0000
> 
> 
> Using the case.indipan:
> 
> 56. 1              Rmax (a.u.); iprint
>     0.00539           magnetic moment of   1   atom (:MMI001)
>     0.00146           magnetic moment of   2   atom (:MMI002)
>     0.00143           magnetic moment of   3   atom (:MMI003)
>     2.73152           magnetic moment of   4   atom (:MMI004)
>     0.04182           magnetic moment of   5   atom (:MMI005)
>     0.04424           magnetic moment of   6   atom (:MMI006)
>    682.51653          Volume of unit cell (:VOL)
>    3
>     1.  1.  1.        1st direction of magnetic moment
>     1.  1.  1.        2nd direction of magnetic moment
>     1.  1.  1.        2nd direction of magnetic moment
> 
> So, how to make those results in same convention and  comparable?
> 
> Thanks.
> 
> ———————————————
> 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 <mailto:linmin at stu.xmu.edu.cn>
> 
> 
> 
> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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