[Pw_forum] Phonon calculation using vdw-DF van der waals's correction
kucukben at gmail.com
Tue Feb 10 11:25:16 CET 2015
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>
> Dear Debnath,
> as of last November no vdW corrections are implemented for DFPT phonon
> calculations (ph.x) yet.
> You could revert to the FD scripts that are shipped with the 5.1 package.
> (Folder FD in PHonon)
> PS: If this information is outdated, I would be delighted to hear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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