Dear Ari, I see in Modules/funct.f90 that 'VDW-DF2-C09' sets this configuration: SLA+PW+Cooper 09+vdW-DF2
'VDW-DF-C09' instead: SLA+PW+Cooper 09+vdW-DF Cooper 09 (c09x) is the new grad.x i mentioned. While generating the pseudopotentials, as long as you keep grad. exchange as c09x, the grad.correlation should not matter as it is overwritten by the vdWDF/DF2. best, emine Quoting Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>: > > Dear Emine, > > Thank you very much - I _was_ able to see your emails on the mailing > list. I'll have a look on these alternative exchange functionals - do > you mind telling me what is the syntax for them in the input for Q-E? > And which pseudo potentials (which XC) do you employ with it? > > Thank your again, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > On Thu, 1 Sep 2011, Emine Kucukbenli wrote: > >> Hi Ari, >> (I dont see my mail delivered so I am writing again, sorry if >> anyone receives it twice) >> You can try c09x exchange functional which is claimed to solve that issue: >> >> V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010) >> It is recently implemented in QE. >> best, >> emine kucukbenli, phd student, sissa, italy >> >> Quoting Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>: >> >>> >>> Dear Colleagues, >>> >>> I want to calculate molecules adsorbing on metallic surfaces, and >>> since the adsorption energy of them is know to be small, I would like >>> to apply the vdW-DF/vdW-DF2 for the calculations. When I calculate the >>> lattice constant with those functionals, I seem to get very large >>> lattice constants, 5-10 % larger than the experimental one. An example >>> for bulk, fcc gold is attached. I perform the calculation looping over >>> different values for the lattice constant; the result seems to be >>> independent of the cut-off energies (in this case I have large values >>> for 'ecutwfc'/'ecutrho' because this was the last run for the >>> convergence tests). >>> >> >> >> ---------------------------------------------------------------- >> SISSA Webmail https://webmail.sissa.it/ >> Powered by Horde http://www.horde.org/ >> >> ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
