Here I found revPBE PPs: http://theossrv1.epfl.ch/Main/Pseudopotentials
So it is okay to use revPBE PPs from above link with input_dft='vdW-DF-ob86', Or I need some more inputs to be inserted in the input file. Please confirm. Thank you very much. On Thu, Sep 17, 2020 at 12:07 AM rekha sharma <[email protected]> wrote: > 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 > > > > -- Best wishes Ms. Rekha Teaching Assistant, Department of Physics RK college, Jaipur, India Mob.: +11 90-95 790 71 697 Email: [email protected]
_______________________________________________ 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
