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Dear all,<br>
<br>
I'm so sorry, please do not pay intention to my previous email.<br>
The unit is different. <br>
All my apologize for having bothered you guys just too tired.<br>
<br>
Éric.<br>
<br>
On 12/27/2011 10:56 AM, Éric Germaneau wrote:
<blockquote cite="mid:4EF9EAAD.5050806@gucas.ac.cn" type="cite">
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charset=ISO-8859-1">
Dear all,<br>
<br>
After a SCF calculation of a crystal with the following cell
parameters<br>
<ul>
<li>ibrav = 14,
celldm(1)=5.913520,celldm(2)=1.386316,celldm(3)=1.593551,
celldm(4)=0.084426,celldm(5)=0.313644,celldm(6)=0.268903</li>
</ul>
<p>I performed a band calculation (restart_mode='from_scratch')
using the path bellow which has been generated by xcrysden.<br>
</p>
<blockquote> K_POINTS crystal<br>
40<br>
0.5000000000 0.0000000000 0.0000000000 1.0<br>
0.4500000000 0.0000000000 0.0000000000 1.0<br>
0.4000000000 0.0000000000 0.0000000000 1.0<br>
0.3500000000 0.0000000000 0.0000000000 1.0<br>
0.3000000000 0.0000000000 0.0000000000 1.0<br>
0.2500000000 0.0000000000 0.0000000000 1.0<br>
0.2000000000 0.0000000000 0.0000000000 1.0<br>
0.1500000000 0.0000000000 0.0000000000 1.0<br>
0.1000000000 0.0000000000 0.0000000000 1.0<br>
0.0500000000 0.0000000000 0.0000000000 1.0<br>
0.0000000000 0.0000000000 0.0000000000 1.0<br>
0.0000000000 0.0714285714 0.0000000000 1.0<br>
0.0000000000 0.1428571429 0.0000000000 1.0<br>
.....<br>
</blockquote>
But in the output the path looks like this :<br>
<blockquote> number of k points= 40<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.5000000 -0.1395931 -0.1651425), wk
= 0.0500000<br>
k( 2) = ( 0.4500000 -0.1256338 -0.1486282), wk
= 0.0500000<br>
k( 3) = ( 0.4000000 -0.1116745 -0.1321140), wk
= 0.0500000<br>
k( 4) = ( 0.3500000 -0.0977152 -0.1155997), wk
= 0.0500000<br>
k( 5) = ( 0.3000000 -0.0837559 -0.0990855), wk
= 0.0500000<br>
k( 6) = ( 0.2500000 -0.0697965 -0.0825712), wk
= 0.0500000<br>
k( 7) = ( 0.2000000 -0.0558372 -0.0660570), wk
= 0.0500000<br>
k( 8) = ( 0.1500000 -0.0418779 -0.0495427), wk
= 0.0500000<br>
k( 9) = ( 0.1000000 -0.0279186 -0.0330285), wk
= 0.0500000<br>
k( 10) = ( 0.0500000 -0.0139593 -0.0165142), wk
= 0.0500000<br>
k( 11) = ( 0.0000000 0.0000000 0.0000000), wk
= 0.0500000<br>
k( 12) = ( 0.0000000 0.0534944 -0.0000050), wk
= 0.0500000<br>
k( 13) = ( 0.0000000 0.1069887 -0.0000101), wk
= 0.0500000<br>
.....<br>
</blockquote>
and like this<br>
<blockquote> k = 0.5000-0.1396-0.1651 band energies
(ev):<br>
k = 0.4500-0.1256-0.1486 band energies (ev):<br>
k = 0.4000-0.1117-0.1321 band energies (ev):<br>
k = 0.3500-0.0977-0.1156 band energies (ev):<br>
</blockquote>
<br>
I compared the lattice and reciprocal lattice parameter in both
the scf and band outputs, and they are (obviously) exactly same.<br>
So I'm just wondering what's going on here.<br>
What did I do wrong?<br>
<br>
Thank you,<br>
<br>
Éric.<br>
<br>
<div class="moz-signature">-- <br>
<center> <font color="#946e8c"> <em> Be the change you wish to
see in the world<br>
</em> <small> <font color="#946e8c"> — Mahatma Gandhi —<br>
</font></small><font color="#946e8c"> </font> <br>
<a moz-do-not-send="true"
href="http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986">Dr.
Éric Germaneau</a><br>
<br>
Graduate University of Chinese Academy of Sciences<br>
College of Physical Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
<br>
<small> <em> <font style="color: #498848" face="Times">
Please, if possible, don't send me MS Word or
PowerPoint attachments<br>
Why? See: <a moz-do-not-send="true"
href="http://www.gnu.org/philosophy/no-word-attachments.html"
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<br>
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</blockquote>
<br>
<div class="moz-signature">-- <br>
<center>
<font color="#946e8c">
<em>
Be the change you wish to see in the world<br>
</em>
<small>
<font color="#946e8c">
— Mahatma Gandhi —<br>
</font></small><font color="#946e8c">
</font>
<br>
<a
href="http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986">Dr.
Éric Germaneau</a><br>
<br>
Graduate University of Chinese Academy of Sciences<br>
College of Physical Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
<br>
<small>
<em>
<font style="color: #498848" face="Times">
Please, if possible, don't send me MS Word or PowerPoint
attachments<br>
Why? See: <a
href="http://www.gnu.org/philosophy/no-word-attachments.html"
style="text-decoration:none"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a><font
color="#498848">
</font>
</font></em><font style="color: #498848" face="Times">
</font></small><font style="color: #498848" face="Times">
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