Thank you Sir. I will do some tests and let you know.
Regards Rekha On Thu, Sep 17, 2020, 01:06 Mohammad Moaddeli <mohammad.moadd...@gmail.com> wrote: > 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 <rekha1997...@gmail.com> > 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 <rekha1997...@gmail.com> >> 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 < >>> mohammad.moadd...@gmail.com> 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 <rekha1997...@gmail.com> >>>> 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 <rekha1997...@gmail.com> >>>>> 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 users@lists.quantum-espresso.org >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX ( >>>> www.max-centre.eu/quantum-espresso) >>>> users mailing list users@lists.quantum-espresso.org >>>> 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: rekha1997...@gmail.com >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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