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, -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
