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Dear all,<br>
<br>
For people who are interested here is the result of my graphite
calculations including vdW-DF method from the release 4.3.<br>
<br>
<font color="#000066"><br>
</font><font color="#000066">GGA
GGA - london </font><font
color="#000066">GGA - vdW-DF</font><font color="#000066">
LDA EXP<br>
<br>
a = 2.46854 angs a = 2.46283
angs </font><font color="#000066">a = 2.47107
angs </font><font color="#000066"> a =
2.44424 a = 2.46067<br>
c = 8.02141 angs (1.3514) c = 6.39949 angs (0.2705) </font><font
color="#000066">c = 7.27887 </font><font color="#000066">angs </font><font
color="#000066">(0.60887) </font><font color="#000066"> c =
6.49579 (0.1742) c = 6.705 (6.67 at 0K)</font><br>
<font color="#000066"><br>
<font color="#000000">The number in parenthesize is abs(exp-calc).<br>
From my calculations the best option after LDA approach </font></font><font
color="#000000">to include vdW interactions</font><font
color="#000066"><font color="#000000"> is still GGA + London.<br>
I thank you again for your help.<br>
<br>
Eric.<br>
</font> <br>
<br>
</font>On 03/24/2011 01:45 PM, Eric Germaneau wrote:
<blockquote cite="mid:4D8B8357.8070802@gucas.ac.cn" type="cite">
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Dear QE users,<br>
<br>
First of all I thank you all so much for your very useful replies
and advices.<br>
I did again the calculation this time using 16x16x8 k-points with
cold smearing as suggested in PRB 71, 205214 (2005).<br>
I've also increased the precision of the atomic coordinates.<br>
Finally, I preformed the calculation using GGA only, GGA+london,
and LDA.<br>
I got the following results:<br>
<br>
<font color="#000066">GGA GGA -
london
LDA
EXP<br>
<br>
a = 2.46854 angs a = 2.46283
angs a =
2.44424 a = 2.46067<br>
c = 8.02141 angs c = 6.39949
angs c =
6.49579 c = 6.705 (6.67
at 0K)<br>
energy = -155.032 energy = -155.146 ev/atom
energy = -155.481 ev/atom</font><br>
<br>
The DFT-D approach improve significatively the length of the c
axis.<br>
I'm currently trying to do the same thing with the vdW-DF method
implemented in QE 4.3a but the program crash with the error:<br>
<br>
<i> from ggen : error # 45126<br>
too many g-vectors</i><br>
<br>
Best,<br>
<br>
Eric.<br>
<br>
On 03/23/2011 12:33 PM, Eric Germaneau wrote:
<blockquote cite="mid:4D8A20BE.9020504@gucas.ac.cn" type="cite">
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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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</font></small> <br>
<a moz-do-not-send="true"
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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<a moz-do-not-send="true"
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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<em>
Be the change you wish to see in the world<br>
</em>
<small>
<font color="#946e8c">
— Mahatma Gandhi —<br>
</font></small>
<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>
<small>
<em>
<font style="color: rgb(73, 136, 72);" face="Times">
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