Dear PWscf users, I am doing phonon calculation for ScAs in B1(NaCl) and B2 (CsCl) structure. For B1 structure, all the phonon modes comes +ve in the entire brillouin zone. For B2 structure, I first get the minimum energy by running relax and then scf. and then I step over to phonon calculation, as in B1 structure.
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? In simple words, how can i do the phonon calculation for ScAs (B2) structure which is structure at high pressure? -- 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/20080827/7f3987ce/attachment.htm
