[Pw_forum] graphite cell optimization failed

Eric Germaneau germaneau at gucas.ac.cn
Wed Mar 23 17:33:02 CET 2011


Dear all,

I'm trying to optimize unit cell parameter of graphite.
The problem is the c axis gets too long.
Starting from published data my initial parameters are a=4.59203 Bohr 
and c=12.513 Bohr.
The final values are 4.664 and 15.829 respectively.
I need someone to explain to me what I did wrong, I've attached my input 
file.
That's a basic calculation so it's very frustrating to not make it done.
I thank you in advance,

                                     Eric.

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

/Please consider the environment before printing this email.
Considérez svp l'environnement avant d'imprimer cet email. /

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110323/f5e8af02/attachment.html>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: 02_graphite.vcrelax.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110323/f5e8af02/attachment.ksh>


More information about the users mailing list