[Pw_forum] Documentation for fd_ef.x

[Paolo Giannozzi]

The phonon code supports nonlocal vdW XC (e.g. vdw-DF) and DFT-D2 (Grimme);
does not support Tkatchenko-Scheffler, XDM, DFT-D3

Paolo

On Mon, Feb 26, 2018 at 12:01 AM, Robert Wexler <rwexler at sas.upenn.edu>
wrote:

> 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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>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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