Hello Eyvaz Isaev, Thanks for your kind attention and your reply. Just one doubt, you said *"decrease the lattice parameter"*, means keeping in scf (or relax run ) from the initial ScAs (B1) structure or considering ScAs (B2) structure?
regards On Wed, Aug 27, 2008 at 2:07 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: > 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. > > Bests, > Eyvaz. > > > > -- > > 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 > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Bipul Rakshit PhD Student, Barkatullah University, Bhopal 462026, MP, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080827/85fc01c6/attachment.htm
