Dear Sir Thank you very much for your prompt reply. I do not find revPBE PPs on the QE PPs webpage.
How can I generate these? Or simply I can use below with PBE PPs. ! vdw_corr='Grimme-D3', (optB86b with vdw_corr did not work so I removed it) input_dft='vdW-DF-ob86', Thank you very much. Rekha On Wed, Sep 16, 2020 at 11:53 PM Mohammad Moaddeli < [email protected]> wrote: > 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 > > _______________________________________________ > 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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