[Pw_forum] Phonon calculation using vdw-DF van der waals's correction

[Prasenjit Ghosh]

Dear Emine and others,

I have downloaded the development branch "espresso-ph" to test the phonon
calculations with vdW. Are there any special flags in the phonon input
files which we need to use? Also it seems that "rev-vdW-DF2" is not
available......the only available ones are vdW-DF1 and vdW-DF2 and
vdW-vv10. Am I right?

With regards,

Prasenjit

On 10 February 2015 at 15:55, Emine Kucukbenli <kucukben at gmail.com> wrote:

> Hi all, I see in svn history that the development branch "espresso-ph" was
> created to implement exactly that and as far as i can see it is in working
> condition. I dont know how much it is aligned with the latest svn trunk
> (last branch update is on revision 9294) but you could give it a try and
> let us know how it works.cheers.emine
>
> On Tue, Feb 10, 2015 at 6:50 AM, Florian Altvater <altvater at berkeley.edu>
> wrote:
>
>>  Dear Debnath,
>> as of last November no vdW corrections are implemented for DFPT phonon
>> calculations (ph.x) yet.
>> (http://qe-forge.org/pipermail/pw_forum/2014-November/105531.html)
>>
>> You could revert to the FD scripts that are shipped with the 5.1 package.
>> (Folder FD in PHonon)
>>
>> Flo
>>
>> PS: If this information is outdated, I would be delighted to hear
>> otherwise :)
>>
>>
>> Am 09.02.2015 um 21:41 schrieb Debnath Talukdar:
>>
>>    Dear QE users
>>  Currently I am doing phonon calculation of bilayer germanene using
>> espresso-5.1 phonon package.  When I am use van der waals's effect through
>> exchange-correlation functional(using flag:input_dft='vdW-DF') all phonon
>> mode have imaginary frequencies.
>>
>>  Can anyone please let me know whether phonon with van der Waals
>> functional is implemented or not?
>>
>>  With regards
>>  Debnath Talukdar
>>  IISER Pune
>>
>>
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-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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