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Dear all,<br>
<br>
I'm trying to optimize unit cell parameter of graphite.<br>
The problem is the c axis gets too long.<br>
Starting from published data my initial parameters are a=4.59203
Bohr and c=12.513 Bohr.<br>
The final values are 4.664 and 15.829 respectively.<br>
I need someone to explain to me what I did wrong, I've attached my
input file.<br>
That's a basic calculation so it's very frustrating to not make it
done.<br>
I thank you in advance,<br>
<br>
Eric.<br>
<br>
<div class="moz-signature">-- <br>
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Be the change you wish to see in the world<br>
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— Mahatma Gandhi —<br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
<br>
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