Dear Rekha, You do not need to generate the vdW table. It is on-the-fly in new versions of quantum ESPRESSO. To the best of my knowledge, you should use revPBE pseudo-potentials for vdW-optB86b functional. Check the paper on this functional. However, I always use PBE ones. but, remember not to use LDA + vdW (semi-empirical or ab-initio) for considering long-range interactions.
see for example: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195131 https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.91.126402 Best, Mohammad ShirazU On Wed, Sep 16, 2020 at 10:34 PM rekha sharma <[email protected]> wrote: > Dear Sir, > This is in connection with my previous email (how to use optB86b). > > Version of QE is 6.5. > > After a detailed search I found that I need to generate vdW_kernel_table > using > > * generate_vdw_kernel_table.x* > > and then keep that table in the directory where we keep our PPs and then > we can use regular PPs with > > ! vdw_corr='Grimme-D3', (optB86b with vdw_corr did not work so I removed > it) > input_dft='vdW-DF-ob86', > > But I am not getting * generate_vdw_kernel_table.x on my system.* > How can I get it? > Do I need to install some other libraries for it? > > Please help me. > > Thank you very much. > > Rekha > > > > > > On Wed, Sep 16, 2020 at 12:22 PM rekha sharma <[email protected]> > wrote: > >> Dear Users, >> I want to simulate a carbon based layered materials where I want to >> use optB86b functional. >> >> I use: >> >> ! vdw_corr='Grimme-D3', (optB86b with vdw_corr did not work so I >> removed it) >> input_dft='vdW-DF-ob86', >> >> Can someone please confirm whether the regular Pseudopotentials available >> on Quantum Espresso Web-Page works or for optB86b functional I need some >> other PPs? >> >> >> Thank you very much, >> >> Best regards >> Rekha >> >> > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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