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Dear QE Community,
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<div class="">In the file core.f90 of the dft-d3 folder of QE-7.0, the r2r4 data for Ba is given as 0.15679528_wp (column 1 line 12 of the data r2r4 Table). </div>
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<blockquote type="cite" class=""><code style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">&<span class="hljs-number">0.15679528_wp</span>, <span class="hljs-number">9.35167836_wp</span>, <span class="hljs-number">9.06926079_wp</span>, <span class="hljs-number">8.97241155_wp</span>, <span class="hljs-number">8.90092807_wp</span>,&</code></blockquote>
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<div class="">The correct value is 10.15679528_wp. The correct value is confirmed through the Abinit code and the D3 code from Grimme’s website.</div>
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<div class="">The change is a factor of 100 which makes C8 off by 10,000. In our case, the D3 dispersion energy changed by a factor of 3 because of this error.</div>
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<div class="">Regards,</div>
<div class="">Vahid</div>
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<div class="">Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
CANADA</div>
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