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
