Dear Adnan, You can simply use vdw_corr = 'DFT-D' in &system in your input file. Most of the time default parameters (e.g.london_s6 etc.) will suffice. It should work with both norm conserving and ultra soft pseudo-potentials. If it does not give desired results you can also use non local van der Waals functionals like optB88-vdw etc, by specifying it in input_dft option. The keywords for a particular xc functional can be looked in Modules/funct.f90 file in your espresso installation directory. But for this you need to generate a vdW_kernal_table, which can be generated using 'generate_vdW_kernel_table.x'.
With Regards, Piyush Kumar IIT Kanpur, India On Sat, Feb 6, 2016 at 2:09 AM, Muhammad Adnan Saqlain < [email protected]> wrote: > Dear all > Can any one guide me on how to do DFT-D (vander Wall correction) > calculations? What else i need to for these sort of calculations and which > pseudos must be used? > > > -- > Best Regards > Muhammad Adnan Saqlain > QAU Islamabad > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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