[Pw_forum] vdW-DFT calculations

[Piyush Kumar]

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 <
adnansaqlain at gmail.com> 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
>
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