[Pw_forum] Phonon calculation at high pressure

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Aug 27 14:07:48 CEST 2008

Dear Bipul,

--- On Wed, 8/27/08, Bipul Rakshit <bipulrr at gmail.com> wrote:
> But for B2 structure I am getting many -ve frequencies.
> Although ScAs (B2) structure is stable at some high 
> pressure, so do i have to set some pressure
> in the system and then I have to do the phonon 
> calculation?

Yes, this is the correct way. Just set up tstress=.true. and tprnfor=.true. in order to monitor what is pressure in your high pressure ScAs phase.

> In simple words, how can i do the phonon calculation for ScAs (B2) structure which is structure at high pressure?

In simple words, decrease the lattice parameter and see what say above mentioned keywords about pressure, then continue your phonon calculations.  

> -- 
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
> _______________________________________________

Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
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