Okuno-san: Barone et al. has implemented Grimme's DFT-D by adding london=.true. into the &SYSTEM tag. In my opinion, this has some limitations that Grimme has recently addressed but hasn't been implemented in Espresso yet. He calls it DFT-D3.
If you want to use Dion's method, have a look at JuNoLo that reads the charge density generated from Espresso: Lazic, P. et al. JuNoLo - J?lich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy. Computer Physics Communications 181, 371-379 (2010). DOI: 10.1016/j.cpc.2009.09.016 Hope that helps, Mike michael at ihpc.a-star.edu.sg http://www.sullivan.sg/ -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of [email protected] Sent: Friday, November 05, 2010 9:42 AM To: pw_forum at pwscf.org Subject: [Pw_forum] Van der Waals interaction in PWSCF Dear PWSCF users and developers. I want to calculate the interaction of molecules which interact by Van der Waals forces. And , there are some developments of the treatment of Van der Waals interaction within density functional theory like, M.Dion et al Phys. Rev Lett. vol 92 246401 (2004) T.Thonhauser et al Phys.Rev.B vol 76 125112 (2007) and others. Are there any plan implement such a Van der Waals functional in PWSCF ? and, in PWSCF there are VdW directory and what this code calculate and how to use it ? There are no document in /Docs/INPUT_VdW. Sincerely, Yukihiro Okuno. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
