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Hi all,<br>
<br>
I want to write a specific script for MP grid sampling test for a
specific system. Basically, the idea is as follows:<br>
<br>
1- Determine a initial MP grid, say: 4 4 4.<br>
<br>
2- increase the divisions along each directions according to a step,
say: 1 1 1, <br>
<br>
In this way, we will have a series of MP grids: 4 4 4, 5 5 5, ...<br>
<br>
Then, compute the total energy for each MP grid and determine the
ultimate MP grid I should used.<br>
<br>
My issues are:<br>
<br>
1- Does this method make sense?<br>
<br>
2- About the initial MP grid and the increasing step, could someone
please give me some hints on the
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<p style="margin: 0px; text-indent: 0px;">guidelines to choosing
them for a specific system? </p>
<pre class="moz-signature" cols="72">Regards.
--
Hongsheng Zhao <a class="moz-txt-link-rfc2396E" href="mailto:zhaohscas@yahoo.com.cn"><zhaohscas@yahoo.com.cn></a>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China</pre>
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