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<div class="">my question is that according to the paper there is no gradient correction on correlation (pbc) in the rVV10 functional, </div>
<div class="">while based on the functional.f90 module file the ‘pbc' is included in the rVV10 .</div>
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<div class="">Yours, </div>
<div class="">Sam Azadi</div>
<div class="">—————</div>
<div class="">Imperial College London<br class="">
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<blockquote type="cite" class="">
<div class="">On 17 Oct 2017, at 14:17, Jess Wellendorff <<a href="mailto:jess.wellendorff@quantumwise.com" class="">jess.wellendorff@quantumwise.com</a>> wrote:</div>
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<div class="">
<div text="#000000" bgcolor="#FFFFFF" class="">sla: Slater LDA exchange<br class="">
pw: PerdewWang LDA correlation<br class="">
rpw86: rPW86 exchange<br class="">
pbc: PBE correlation<br class="">
vv10: VV10 nonlocal correlation<br class="">
<br class="">
so GGA correlation is included by "pbc".<br class="">
<br class="">
Cheers,<br class="">
Jess Wellendorff<br class="">
<br class="">
<div class="moz-cite-prefix">On 10/17/2017 03:11 PM, Azadi, Sam wrote:<br class="">
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<blockquote type="cite" cite="mid:B53A8DC3-630F-4765-ADDB-A9A6C8775519@ic.ac.uk" class="">
<div class="" style="word-wrap:break-word">Dear QE community,
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<div class="">According to page two last paragraph of second column of: </div>
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<div class=""> R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108(R) (2013).</div>
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<div class="">the full vdW-rVV10 XC functional is defined as: </div>
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<div class="">whereas according to line 128 Modules/funct.f90 of QE6.1 : <span class="" style="color:rgb(238,246,226);
font-family:Menlo; font-size:11px">"rvv10" = "sla+pw+rw86+pbc+vv10"
</span><span class="" style="color:rgb(238,246,226);
font-family:Menlo; font-size:11px">
</span><span class="" style="color:rgb(238,246,226);
font-family:Menlo; font-size:11px">= rVV10</span></div>
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</div>
<div class="">is there any gradient correction on correlation (pbc) in vdW-rVV10?</div>
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</div>
<div class="">Thanks, </div>
<div class="">Sam Azadi</div>
<div class="">-----</div>
<div class="">Imperial College London </div>
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<br class="">
<pre class="moz-signature" cols="72">--
Jess Wellendorff
Senior Applications Engineer
Synopsys QuantumWise
Copenhagen, Denmark
Tel: +45 69901888
Email: <a class="moz-txt-link-abbreviated" href="mailto:jess.wellendorff@synopsys.com">jess.wellendorff@synopsys.com</a>
Skype: jesswellendorff
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