Systematically raise it until your total energy varies only slightly. I’m new to computational physics/chemistry but I think this is it.
From: 郭振东 [mailto:guozhendong.1...@163.com] Sent: Wednesday, August 18, 2010 3:29 AM To: siesta-l@uam.es Subject: [SIESTA-L] Mesh cutoff hello everyone Would you like to tell me how to set the value of mesh cutoff when I want to obtain an accurate result while using the least time? Thank you very much! Zhendong Guo 18th August ________________________________ 您想拥有和网易免费邮箱一样强大的软件吗？<http://qiye.163.com/?163>
