You also have to run, just for the first time, the command: generate_vdW_kernel_table.x that will create the database of input functionals and i guess that you have to copy the database in your local pseudopotential files directory
Good luck, Aldo Ugolotti Università degli Studi di Milano-Bicocca >you should use "input_dft="vdw-df-ob86". >(see QE/Modules/funct.f90) > >?2016-07-27 03:54:41,plgong<plg...@theory.issp.ac.cn>??? > 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-Desch?nes > Polytechnique Montr?al
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
