This is OK. For the case I was working on, no difference between PBE and revPBE functionals predicted. So, I used the PBE ones from PSlibrary. Please evaluate them for your case. See the file <quantum_ESPRESSO>/Modules/funct.f90 and check the lines 84 to 135 (for qe_6.5 version) for standard labels can be used in "input_dft = ...". For example: vdw-df, vdw-df2-b86r, etc. New options are available in qe_6.6, for example: vdw-df3-opt2.
Regards, Mohammad ShirazU On Wed, Sep 16, 2020 at 11:21 PM rekha sharma <[email protected]> wrote: > 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
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