[Pw_forum] Script for MP grid sampling test.

Hongsheng Zhao zhaohscas at yahoo.com.cn
Fri May 13 03:17:24 CEST 2011

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?

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://lists.quantum-espresso.org/pipermail/users/attachments/20110512/4d68f55c/attachment.html>

More information about the users mailing list