Thanks for the reply. So just to be clear, i should:
1)Generate a pseudopotential using the optB86b functional 2)Generate the vdw_kernel_table 3)Specify vdw-df-ob86 in input_dft Is that correct? Thanks again Aldo Ugolotti <[email protected]> a écrit : > 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<[email protected]>??? >> 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
