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
