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<p>A few references that may or may not be helpful with that.</p>
<p><i>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) ... </i>[1]<br>
</p>
<p><i>Choosing [RMT] smaller will make the calculations more
expensive (it will lead to more plane waves, i.e. the matrices
become bigger) ... </i>[2]<br>
</p>
<p>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].</p>
[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/rkmax.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/rkmax.html</a><br>
[2] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html</a><br>
[3] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/lapw/index.html">http://susi.theochem.tuwien.ac.at/lapw/index.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf">https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf</a>
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<div class="moz-cite-prefix">On 11/5/2019 9:39 AM, 林敏 wrote:<br>
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<blockquote type="cite"
cite="mid:25BE03A2-D6FC-4352-B516-1DEA65B5377D@stu.xmu.edu.cn">
<pre class="moz-quote-pre" wrap="">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: <a class="moz-txt-link-abbreviated" href="mailto:linmin@stu.xmu.edu.cn">linmin@stu.xmu.edu.cn</a></pre>
</blockquote>
<blockquote type="cite"
cite="mid:25BE03A2-D6FC-4352-B516-1DEA65B5377D@stu.xmu.edu.cn">
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