[Pw_forum] phonon instability

GAO Zhe flux_ray12 at 163.com
Wed Aug 24 20:21:52 CEST 2011

As I know, frozen phonon method is not implemented in QE. You can use frozen-ph method either by the free software "phon", http://www.homepages.ucl.ac.uk/~ucfbdxa/, or make it manually like this tutorial: http://www.abinit.org/documentation/helpfiles/for-v6.8/tutorial/lesson_rf1.html, even though it is from Abinit. After all, once we have DFPT, why do you wanna frozen-ph ?

CMC Lab, MSE, SNU, Seoul, S.Korea

At 2011-08-25 02:06:10,"bhabya sahoo" <bdslipun at gmail.com> wrote:
i am doing the linear response calculation
so how can i do frozen phonon calculation

On Wed, Aug 24, 2011 at 10:54 PM, Mike Mehl<Michael.Mehl at nrl.navy.mil> wrote:
To keep from boring everyone, I'm taking this off-line.  If anyone else
wants to participate in the discussion please let me know and I'll add
you to the conversation.

On 08/24/2011 01:07 PM, bhabya sahoo wrote:

> ok but i have seen many papers that this B2 unstability due to some
> anaharmonic contributions
> or it may be due to band closing phenomenon
> can u explain this more correctly because i am doing calculation on
> transition metal carbides
> On Wed, Aug 24, 2011 at 9:01 PM, Mike Mehl <Michael.Mehl at nrl.navy.mil

> <mailto:Michael.Mehl at nrl.navy.mil>> wrote:


Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC
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