you should use "input_dft="vdw-df-ob86". (see QE/Modules/funct.f90)
在2016-07-27 03:54:41,plgong<[email protected]>写道： > Hi all, > > I want to make calculations using optB86b-vdW functional. If I > understand correctly, I just need to specify 'vdw-DF' in input_DFT and > use a pseudopotentials generated with the optB86b functional? > > If so, is there an available database for optB86b pseudopotentials? I > wasn't able to find one. > Otherwise, could you suggest me any good references explaining the > basics of pseudopotentials and pseudopotential generation? > > Thank you very much > > > Matthieu Fortin-Deschênes > Polytechnique Montréal > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
