<div>Dear Giuseppe Mattioli,</div>
<div> </div>
<div>Thank you for your reply. I mean that the vdW is calculated from first principles [vdW-DF M. Dion et al., PRL 92, 246401 (2004)]. It will seem to be implemented in QE 4.3 and no example yet. Thank you! </div>
<div> </div>
<div>see QE/Module/funct.f90</div>
<div> ! Special cases (dft_shortname):</div>
<div><br> ! "vdw-df"= "sla+pw+rpb+vdw" = vdW-DF<br> ! "bp" = "b88+p86" = Becke-Perdew grad.corr.<br> ! "pw91" = "pw +ggx+ggc" = PW91 (aka GGA)<br>
! "blyp" = "sla+b88+lyp+blyp" = BLYP<br> ! "pbe" = "sla+pw+pbx+pbc" = PBE<br> ! "revpbe"="sla+pw+rpb+pbc" = revPBE (Zhang-Yang)<br>
! "pbesol"="sla+pw+psx+psc" = PBEsol<br> ! "hcth" = "nox+noc+hcth+hcth" = HCTH/120<br> ! "olyp" = "nox+lyp+optx+blyp" = OLYP<br>
! "tpss" = "sla+pw+meta+meta" = TPSS Meta-GGA<br> ! "wc" = "sla+pw+wcx+pbc" = Wu-Cohen<br> ! "pbe0" = "pb0x+pw+pb0x+pbc" = PBE0<br>
! "hse" = "nox+pw+hse+pbc" = Heyd-Scuseria-Ernzerhof HSE 06<br> ! "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP<br> !<br> ! References:<br> ! vdW-DF M. Dion et al., PRL 92, 246401 (2004)<br>
</div>
<div> </div>
<div>Best, </div>
<div>WANG</div>
<div> </div>
<div><br> </div>
<div class="gmail_quote">On 13 January 2011 22:36, lan haiping <span dir="ltr"><<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Hi, This should be the dispersion correction, but not vdW functional scheme <br><br>Best,<br><br>H.
<div>
<div></div>
<div class="h5"><br><br>
<div class="gmail_quote">On Thu, Jan 13, 2011 at 6:31 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it" target="_blank">giuseppe.mattioli@mlib.ism.cnr.it</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: rgb(204,204,204) 1px solid; MARGIN: 0pt 0pt 0pt 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Dear Vei Wang<br>Very easy: put<br> london=.true.<br>in your pw input file (&system list).<br>
However, carefully check the results! In my experience, they are very good for<br>intermolecular interactions only...<br><br>Yours<br><br>Giuseppe Mattioli<br>
<div>
<div></div>
<div><br>On Thursday 13 January 2011 13:57:38 WANG Wei wrote:<br>> Hello, every one! I found the Quantume-espresso has been introduced van der<br>> Waals density functional (vdW-DF). Who can show an example of the input<br>
> file within vdW-DF? I do not kwon how to peform a vdW-DF calculation. Thank<br>> you very much.<br>><br>><br>> Best<br>> Regards,<br>><br>> Vei<br>> WANG<br>><br>><br>><br>> +-------------------------------------------------------------------+<br>
><br>> Vei<br>> WANG<br>><br>> Institute for Materials Research (IMR),Tohoku<br>> University<br>><br>> 2-1-1 Katahira, Aoba-ku, Sendai,<br>> Japan<br>><br>> +-------------------------------------------------------------------+<br>
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</blockquote></div><br><br clear="all"><br></div></div><font color="#888888">-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com" target="_blank">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn" target="_blank">hplan@pku.edu.cn</a><br>
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