Hi all, I want to write a specific script for MP grid sampling test for a specific system. Basically, the idea is as follows:
1- Determine a initial MP grid, say: 4 4 4. 2- increase the divisions along each directions according to a step, say: 1 1 1, In this way, we will have a series of MP grids: 4 4 4, 5 5 5, ... Then, compute the total energy for each MP grid and determine the ultimate MP grid I should used. My issues are: 1- Does this method make sense? 2- About the initial MP grid and the increasing step, could someone please give me some hints on the guidelines to choosing them for a specific system? Regards. -- Hongsheng Zhao<zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110512/4d68f55c/attachment.htm
