Hi, Thanks for the suggestion, but it does not help me. I'm not concerned only with molecules, but with oxide layer compounds and surfaces as well; and for these the standard Grimme's parameters are not adequate (see J Phys Chem C _114_(2010)22718). For this I should like to try hse06 and vdW-DF together, but it's not clear if Q-E allows it.
Jos?-Carlos El 15/02/2011 6:06, Giuseppe Mattioli escribi?: > I would only add a perhaps useless suggestion. > If you are dealing with molecules and your main interest is in using the HSE06 > functional, then try to use the london=.true. keyword. The semiempirical > london correction behaves well with molecules and could fit to your system. > HTH > > Giuseppe > > On Saturday 12 February 2011 13:46:26 CONESA CEGARRA, JOSE CARLOS wrote: >> hi, >> >> I am doing some tests with the cvs version of Q-E. I wonder, could one >> combine the HSE06 functional (that refers only to exchange) with the vdw-DF >> correlation? I tried a line such as input_dft='nox+pw+hse+vdw' >> >> but got a message of incompatibility of functionals. >> >> Also, some question to the developers: >> >> a) is there work for allowing soon the use of hybrid functionals with USPP >> or PAW potentials? >> >> b) will the vdW-DF2 functional be available (with both ions and cell >> relaxation, if possible) in the 4.3 version? >> >> All the best, > > -- Jos? C. Conesa Instituto de Cat?lisis y Petroleoqu?mica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid, Spain Tel. +34-915854766 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110215/992771f4/attachment.htm
