[Wien] hyperfine field anisotropic of Li in battery materials

[林敏]

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  0 1 2      ditto for 2nd atom, repeat NATOM times
 3  3  0 1 2      index of 1st atom, number of L's, L1
 4  3  0 1 2      index of 1st atom, number of L's, L1
 5  3  0 1 2      ditto for 2nd atom, repeat NATOM times
 6  3  0 1 2      ditto for 2nd atom, repeat NATOM times
 3 5           r-index, (l,s)index

Getting the case.scfdmdn/up: 

  Calculation of <X>, X=c*Xr(r)*Xls(l,s)
  Xr(r)    =           (1/r**3)S (large component only)
  Xls(l,s) = <L||alpha||L>*[-L*(L+1)*Sdzeta+(3/2){(L.S)Ldzeta+Ldzeta(L.S)}]
  c= 12.51690 Bhf(dip) in T
  atom   L        up          dn         total
 irtest           1           1   1.87000000000000
:XOP  1  0    0.000000    0.000000    0.000000
:XOP  1  1    0.004304    0.000000    0.004304
:XOP  1  2    0.001030    0.000000    0.001030
:XOP  1  4    0.005334                                    total
 irtest           1           2   2.00000000000000
:XOP  2  0    0.000000    0.000000    0.000000
:XOP  2  1   -0.492856    0.000000   -0.492856
:XOP  2  2   -0.156715    0.000000   -0.156715
:XOP  2  4   -0.649571                                    total
……
…… 
……

In my understanding, the total Bhf(dip) here contributes to a part of isotropic shift in NMR spectrum, according to the literature: https://pubs.acs.org/doi/10.1021/acs.jpcc.7b03494 <https://pubs.acs.org/doi/10.1021/acs.jpcc.7b03494>
This is not what I want.

I just want a symmetric 3x3 hyperfine tensor anisotropic matrix (neglecting the realistic effect) to simulate spectrum spin-sideband (MAS experiment), as the Figure 3 in http://pubs.acs.org/doi/10.1021/jacs.6b05747 <http://pubs.acs.org/doi/10.1021/jacs.6b05747>
I believe it has same mathematic form as EFG in case.scf. Only HFF in case.scf is considered for isotropic NMR shift in my calculations because of other terms (orbital, etc) have very small contribution. 

Does the density matrix in case.outputdmdn/up associate with what I want ? If Yes, how to transform the density matrix representation to hyperfine field anisotropic tensor? Is that available in lapwdm?

Thanks.

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 <mailto:linmin at stu.xmu.edu.cn>
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