[QE-users] Query about optB86b functional

[rekha sharma]

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 <rekha1997jpr at 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
>
>
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