Dear all, I am using AlN with zincblede structure using USPP (PBE xc). After completing convergence test of ecut and k-point, i calculated the equilibrium lattice constant(at T=0, P=0). But i wondered if i put this equilibrium lattice constant in calculation i got, small value of stress(-7.36kbar). i know this is Pulay stress and think it may be zero (may be i am wrong if so please correct me) at equilibrium but here it is not the case. i want to know whether this will affect the other property like bulk modulus, lattice constant calculation etc at different pressure and temperature. How can i fix it. Your valuable comment is highly aappriciable.
-- Thanks and Regards Bramha Prasad Pandey GLA University, Mathura. INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120322/1f71483e/attachment-0001.htm
