Dear mohnish pandey, for convergene tests in bulk, both "relax"(for atomic coordinates) and "vc-relax"(for lattice parameters with some what high values of ecutwfc and kpts than converged values)) options have to be used. please correct me
if i am wrong? ! Are you sure you are relaxing the bulk system for ! convergence test? For convergence test you have to *vc-relax calculation*not ! 'scf'. 'SCF' calculation will not convergence stress and forces in the ! system so your energy will show the behavior that you are getting and by the! ! way as Dr. Lorenzo said you should specify the type of pseudopotential you ! are using. And mention you affiliation also not only phone numbers ;) -- Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100928/63db090b/attachment.htm
