On Wed, 10 Mar 2010 18:07:47 +0100, naphtaly moro <moronaphtaly84 at gmail.com> wrote: > I am working on the various phases of GaAs. at normal conditions, GaAs > assumes a Zincblende structures fcc ibrav=2, as pressure increases it > assumes Rocksalt structure and then assumes a CsCl structure which is > bcc ibrav=3 that is why my input as i posted it. Can you advice me > further?
Dear Naphtaly, according to what I see here: <http://cst-www.nrl.navy.mil/lattice/struk/b2.html> the CsCl structure is not BCC but simple-cubic. More specifically, the positions of Cs and Cl ions form together a BCC lattice; nevertheless, as Cl is not equal to Cs, you have to use a SC unit cell to describe the system. regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
