Dear PWSCF users I calculated the cohesive energy for aluminium using GGA potential, which came out to be 3.59 ev/atom. When i compared this value with that of given in Kittel (3.34ev/atom) the error is 7.5%. Here i would like to know how much error in cohesive energy is acceptable and also if somebody can comment on error tolerance in lattice parameter and Bulk modulus (for GGA as well as LDA) as well it would be nice. Thanks in advance
-- U.Saibabu PhD student, Deformation mechanisms modeling group, Materials engineering department, IISc Bangalore, India. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/48f0cee1/attachment.htm
