[Pw_forum] Documentation for fd_ef.x

[Robert Wexler]

Dear Lorenzo,

Thanks for your reply.

Which version would that be? I was looking at the source code in qe-6.2.1
tonight and found in phq_readin.f90 on line 666 the following:

  IF (ts_vdw) CALL errore('phq_readin',&
     'The phonon code with TS-VdW is not yet available',1)

Can ph.x handle TS vdW corrections? Is this line just a remnant from an
older version?

Best,
Rob

---------------------------------------------
Robert B. Wexler
PhD Candidate in Chemistry
University of Pennsylvania, 2018
rwexler at sas.upenn.edu
(215) 801-8741
---------------------------------------------

On Sun, Feb 25, 2018 at 10:55 PM, Lorenzo Paulatto <paulatz at gmail.com>
wrote:

>
>
> On 02/25/2018 07:58 PM, Robert Wexler wrote:
> > force constants. Since ph.x, to the best of my knowledge, cannot handle
> > vdW corrections,
>  > ... QE version 5.1.
>
> The current version ph.x can handle vdW corrections with no problems,
> but you'll have to upgrade, because v5.1 is very old.
>
> To get epsilon doing finite derivatives from modern theory of
> polarization, via fd_ef, or not by hand, the only difficulty are the
> units of measure, is not very efficient it would probably take a billion
> k-points. If you insist, and manage to do it, please send us a working
> example.
>
> hth
>
>
> --
> Lorenzo Paulatto - Paris
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