[Wien] RMT and NMR shift

[Gavin Abo]

A few references that may or may not be helpful with that.

/RKmax stands for the product of the smallest atomic sphere radius RMT 
times the largest K-vector Kmax (of the plane wave expansion of the wave 
function). It thus determines the size of the basis set (number of PWs) 
... /[1]

/Choosing [RMT] smaller will make the calculations more expensive (it 
will lead to more plane waves, i.e. the matrices become bigger) ... /[2]

It might be that equation (7) at [3] can be related to the chemical 
shift (CS) through the equations on slides 20 and 21 of [4].

[1] http://susi.theochem.tuwien.ac.at/reg_user/faq/rkmax.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html
[3] http://susi.theochem.tuwien.ac.at/lapw/index.html
[4] 
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf 


On 11/5/2019 9:39 AM, 林敏 wrote:
> Dear Wien2k expert,
>
> I have calculate NMR chemical shift of several insulators. I test the shield tensor with RMT, I find the tensor vary with RMT obviously, more than vary with K-points sampling and node numbers.
>
> In my understanding, the basis set is controlled by RKmax rather than RMT. So I think CS should not vary with RMT obviously. Is that sure? I find no clue about the relationship between RMT and CS in User’s guide and original literatures.
>
>
> Looking forward to your suggestions.
>
> 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
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