[Pw_forum] Script for MP grid sampling test.
zhaohscas at yahoo.com.cn
Fri May 13 03:17:24 CEST 2011
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?
Hongsheng Zhao<zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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