Dear all When I run an scf calculation for the equilibrium volume obtained by the Murnaghan-fit, the stresses are too far from zero. Should i expect this volume to be zero pressure volume, or there is a problem in the calculation? Thanx for any comment
-- --------------------------------------------------------- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091220/93074f60/attachment.htm
